Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_n-hexane.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-127224.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= 127226. 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=n-hexane) ---------------------------------------------------------------------- 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=142,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 = 0.00529 SCF Done: E(RB3LYP) = -1795.43337716 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92894 -24.73095 -24.71901 -19.15354 -14.43987 Alpha occ. eigenvalues -- -14.37793 -14.34735 -14.33906 -14.33722 -10.29424 Alpha occ. eigenvalues -- -10.29050 -10.28006 -10.26864 -10.26863 -10.25108 Alpha occ. eigenvalues -- -10.24982 -10.24318 -10.23803 -10.23413 -10.23203 Alpha occ. eigenvalues -- -10.22472 -10.22389 -10.21789 -10.21602 -10.21597 Alpha occ. eigenvalues -- -10.21336 -10.21260 -10.21194 -10.20717 -10.20564 Alpha occ. eigenvalues -- -10.18413 -7.99019 -5.95396 -5.95042 -5.94756 Alpha occ. eigenvalues -- -1.23832 -1.23163 -1.09506 -1.03815 -0.97968 Alpha occ. eigenvalues -- -0.91936 -0.90849 -0.88276 -0.87858 -0.85860 Alpha occ. eigenvalues -- -0.82835 -0.81256 -0.80075 -0.77607 -0.76965 Alpha occ. eigenvalues -- -0.76758 -0.75022 -0.73236 -0.67757 -0.66000 Alpha occ. eigenvalues -- -0.64377 -0.64291 -0.64189 -0.62961 -0.61292 Alpha occ. eigenvalues -- -0.60550 -0.59355 -0.56976 -0.56234 -0.55182 Alpha occ. eigenvalues -- -0.54577 -0.54033 -0.52399 -0.52066 -0.50378 Alpha occ. eigenvalues -- -0.49948 -0.48978 -0.48133 -0.47868 -0.47013 Alpha occ. eigenvalues -- -0.46868 -0.46175 -0.45709 -0.45145 -0.44743 Alpha occ. eigenvalues -- -0.44281 -0.43941 -0.43768 -0.43420 -0.42928 Alpha occ. eigenvalues -- -0.41847 -0.40810 -0.40259 -0.39669 -0.39208 Alpha occ. eigenvalues -- -0.38232 -0.37809 -0.37375 -0.37046 -0.36811 Alpha occ. eigenvalues -- -0.36508 -0.36295 -0.36034 -0.35420 -0.35012 Alpha occ. eigenvalues -- -0.33184 -0.32951 -0.30655 -0.30169 -0.29535 Alpha occ. eigenvalues -- -0.29286 -0.28632 -0.27997 -0.27612 -0.27280 Alpha occ. eigenvalues -- -0.26908 -0.25478 -0.23288 Alpha virt. eigenvalues -- -0.06702 -0.03571 -0.02244 -0.01829 -0.01255 Alpha virt. eigenvalues -- -0.00938 0.00159 0.03316 0.03452 0.03805 Alpha virt. eigenvalues -- 0.07044 0.07535 0.08895 0.09789 0.10414 Alpha virt. eigenvalues -- 0.11235 0.11486 0.11747 0.12607 0.13467 Alpha virt. eigenvalues -- 0.13564 0.13911 0.14145 0.14416 0.15591 Alpha virt. eigenvalues -- 0.16056 0.16205 0.16676 0.17098 0.17581 Alpha virt. eigenvalues -- 0.17844 0.18692 0.18875 0.19968 0.20193 Alpha virt. eigenvalues -- 0.20479 0.21106 0.21572 0.22684 0.23331 Alpha virt. eigenvalues -- 0.23966 0.24286 0.24899 0.25876 0.26760 Alpha virt. eigenvalues -- 0.28101 0.29059 0.29291 0.30118 0.31109 Alpha virt. eigenvalues -- 0.32195 0.32411 0.33327 0.34245 0.35396 Alpha virt. eigenvalues -- 0.36233 0.36994 0.37432 0.39004 0.39933 Alpha virt. eigenvalues -- 0.41875 0.42615 0.43444 0.43649 0.46881 Alpha virt. eigenvalues -- 0.47615 0.48578 0.49171 0.49691 0.50323 Alpha virt. eigenvalues -- 0.50874 0.51238 0.51389 0.52062 0.53007 Alpha virt. eigenvalues -- 0.53076 0.53465 0.53613 0.53996 0.55250 Alpha virt. eigenvalues -- 0.55681 0.55960 0.56174 0.56857 0.57178 Alpha virt. eigenvalues -- 0.57431 0.57800 0.58056 0.58490 0.59240 Alpha virt. eigenvalues -- 0.59401 0.59656 0.60309 0.61056 0.61146 Alpha virt. eigenvalues -- 0.62352 0.62959 0.63520 0.64012 0.64324 Alpha virt. eigenvalues -- 0.64411 0.64901 0.65119 0.66148 0.66292 Alpha virt. eigenvalues -- 0.67028 0.68206 0.69658 0.69991 0.70936 Alpha virt. eigenvalues -- 0.71986 0.72237 0.72962 0.73388 0.74193 Alpha virt. eigenvalues -- 0.75521 0.76091 0.76967 0.77057 0.77496 Alpha virt. eigenvalues -- 0.77906 0.78205 0.78621 0.79173 0.79646 Alpha virt. eigenvalues -- 0.80245 0.80797 0.81107 0.81467 0.81885 Alpha virt. eigenvalues -- 0.82367 0.82978 0.83655 0.84243 0.84679 Alpha virt. eigenvalues -- 0.85560 0.86145 0.86376 0.86858 0.87084 Alpha virt. eigenvalues -- 0.87456 0.88002 0.88502 0.88992 0.90064 Alpha virt. eigenvalues -- 0.91150 0.92185 0.92807 0.93360 0.93962 Alpha virt. eigenvalues -- 0.94249 0.94713 0.96024 0.96803 0.97283 Alpha virt. eigenvalues -- 0.97626 0.98246 0.99082 1.00275 1.00951 Alpha virt. eigenvalues -- 1.02285 1.03764 1.04075 1.05866 1.07595 Alpha virt. eigenvalues -- 1.09578 1.10589 1.11370 1.11951 1.12910 Alpha virt. eigenvalues -- 1.13826 1.14193 1.15377 1.15957 1.16562 Alpha virt. eigenvalues -- 1.17628 1.18181 1.19818 1.20545 1.20966 Alpha virt. eigenvalues -- 1.21769 1.22445 1.24546 1.25337 1.26324 Alpha virt. eigenvalues -- 1.26847 1.27204 1.29314 1.29716 1.31355 Alpha virt. eigenvalues -- 1.31598 1.32771 1.33606 1.34452 1.35040 Alpha virt. eigenvalues -- 1.35256 1.36358 1.36528 1.36904 1.37240 Alpha virt. eigenvalues -- 1.37917 1.38019 1.38550 1.39698 1.40339 Alpha virt. eigenvalues -- 1.41436 1.42483 1.42821 1.43456 1.44468 Alpha virt. eigenvalues -- 1.45575 1.46447 1.47184 1.48002 1.49036 Alpha virt. eigenvalues -- 1.50308 1.50849 1.52510 1.52962 1.54672 Alpha virt. eigenvalues -- 1.55638 1.57201 1.58416 1.61669 1.62244 Alpha virt. eigenvalues -- 1.63677 1.64705 1.66706 1.67622 1.69470 Alpha virt. eigenvalues -- 1.70876 1.71764 1.73332 1.74465 1.74615 Alpha virt. eigenvalues -- 1.75289 1.75635 1.76925 1.77001 1.78182 Alpha virt. eigenvalues -- 1.79198 1.79523 1.79945 1.80698 1.80856 Alpha virt. eigenvalues -- 1.81173 1.82014 1.83637 1.84018 1.84758 Alpha virt. eigenvalues -- 1.85756 1.86996 1.87916 1.88523 1.89696 Alpha virt. eigenvalues -- 1.90459 1.90827 1.91109 1.92186 1.92582 Alpha virt. eigenvalues -- 1.92920 1.93525 1.93638 1.94415 1.95203 Alpha virt. eigenvalues -- 1.96045 1.96538 1.96770 1.97224 1.98676 Alpha virt. eigenvalues -- 1.99034 1.99829 2.01854 2.02323 2.03871 Alpha virt. eigenvalues -- 2.04365 2.04910 2.05327 2.06314 2.07000 Alpha virt. eigenvalues -- 2.07242 2.08488 2.09404 2.09997 2.10770 Alpha virt. eigenvalues -- 2.11126 2.11804 2.13252 2.14125 2.14754 Alpha virt. eigenvalues -- 2.16005 2.16804 2.18437 2.19677 2.21009 Alpha virt. eigenvalues -- 2.21742 2.22790 2.23461 2.24452 2.24620 Alpha virt. eigenvalues -- 2.26004 2.26155 2.26666 2.27054 2.28873 Alpha virt. eigenvalues -- 2.29087 2.29768 2.30025 2.30846 2.31648 Alpha virt. eigenvalues -- 2.33390 2.34008 2.34612 2.35967 2.36737 Alpha virt. eigenvalues -- 2.37477 2.38633 2.39357 2.39872 2.40194 Alpha virt. eigenvalues -- 2.40916 2.42930 2.44333 2.44754 2.45638 Alpha virt. eigenvalues -- 2.46678 2.47645 2.47999 2.48957 2.49193 Alpha virt. eigenvalues -- 2.49636 2.51224 2.52359 2.53067 2.54472 Alpha virt. eigenvalues -- 2.55649 2.56061 2.56749 2.57149 2.57576 Alpha virt. eigenvalues -- 2.57774 2.58727 2.59098 2.59922 2.60387 Alpha virt. eigenvalues -- 2.60760 2.62771 2.63946 2.64600 2.64991 Alpha virt. eigenvalues -- 2.66415 2.67375 2.67689 2.68213 2.68674 Alpha virt. eigenvalues -- 2.70528 2.71699 2.74100 2.74352 2.74843 Alpha virt. eigenvalues -- 2.75860 2.77428 2.78172 2.78911 2.81531 Alpha virt. eigenvalues -- 2.81805 2.83238 2.83372 2.85659 2.87640 Alpha virt. eigenvalues -- 2.88313 2.90059 2.90215 2.92252 2.93246 Alpha virt. eigenvalues -- 2.94786 2.96771 2.99848 3.02705 3.03671 Alpha virt. eigenvalues -- 3.04935 3.05245 3.07095 3.08807 3.11112 Alpha virt. eigenvalues -- 3.12209 3.16915 3.17590 3.18570 3.18799 Alpha virt. eigenvalues -- 3.22617 3.24484 3.25646 3.29265 3.30539 Alpha virt. eigenvalues -- 3.34100 3.35094 3.37674 3.39166 3.44255 Alpha virt. eigenvalues -- 3.45265 3.46085 3.46543 3.48330 3.50772 Alpha virt. eigenvalues -- 3.52735 3.54516 3.55340 3.76455 3.77341 Alpha virt. eigenvalues -- 3.82249 3.94209 4.00685 4.04421 4.04803 Alpha virt. eigenvalues -- 4.06760 4.08228 4.12086 4.12769 4.13969 Alpha virt. eigenvalues -- 4.14665 4.17593 4.20152 4.26471 4.29919 Alpha virt. eigenvalues -- 4.33273 4.35396 4.39258 4.41146 4.41350 Alpha virt. eigenvalues -- 4.42437 4.46113 4.50873 4.56585 4.61942 Alpha virt. eigenvalues -- 4.62517 4.73620 4.83534 4.89318 5.27730 Alpha virt. eigenvalues -- 5.62576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.417539 -0.000064 -0.000000 -0.000026 0.000018 -0.082228 2 F -0.000064 9.108258 -0.000001 0.000014 -0.000460 -0.000000 3 F -0.000000 -0.000001 9.075881 0.000000 -0.000000 -0.000000 4 O -0.000026 0.000014 0.000000 8.216825 -0.005114 0.003556 5 N 0.000018 -0.000460 -0.000000 -0.005114 6.716021 0.000013 6 N -0.082228 -0.000000 -0.000000 0.003556 0.000013 6.899163 7 N -0.000001 -0.000003 -0.000000 -0.017129 0.259965 0.000003 8 N -0.000000 0.000002 -0.000000 -0.000015 -0.073584 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001422 0.000746 0.000000 0.222170 -0.035557 -0.002978 11 C -0.062242 -0.006325 -0.000000 -0.060089 0.003393 -0.060675 12 C 0.002142 -0.004095 -0.000000 -0.040792 0.240082 -0.004007 13 C -0.000151 -0.057543 0.000029 -0.051059 -0.006505 0.000069 14 C 0.003077 0.000091 -0.000000 -0.003937 -0.000070 -0.006728 15 C 0.276979 -0.000024 0.000000 -0.003379 0.000312 0.436938 16 C -0.000078 0.269279 0.003307 0.003037 -0.000378 -0.000000 17 C 0.000004 0.002910 0.003094 -0.007679 0.000957 0.000001 18 C -0.078437 -0.000000 -0.000000 0.000297 -0.000004 0.405895 19 C -0.000001 -0.037486 -0.038042 -0.000053 -0.000036 0.000000 20 C -0.000000 -0.000009 -0.041620 0.000902 0.000001 0.000000 21 C -0.000002 0.000036 0.000000 -0.000209 0.380370 -0.000000 22 C 0.307903 0.000000 0.000000 -0.000009 -0.000000 -0.107420 23 C -0.000000 0.002464 0.293325 -0.000013 0.000010 0.000000 24 C 0.003937 -0.000000 0.000000 0.000015 -0.000000 -0.063466 25 C 0.000000 -0.000000 0.000000 0.000260 -0.101475 -0.000000 26 C 0.000282 0.000000 0.000000 0.000000 0.000000 0.005131 27 C 0.000142 -0.000000 0.000000 -0.000072 0.000000 -0.010255 28 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000106 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000813 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001012 0.014192 0.000000 0.003305 -0.000012 0.004085 33 H -0.001017 0.000157 0.000000 -0.000456 -0.036456 0.002916 34 H 0.001606 0.013799 0.000000 0.003534 -0.033533 0.000166 35 H 0.000263 -0.000002 -0.000000 0.008071 -0.000002 0.007106 36 H -0.000202 0.000004 0.000000 -0.000354 -0.000001 0.000284 37 H 0.001338 -0.000000 0.000000 0.000224 0.000001 -0.000360 38 H 0.000015 0.000001 0.000000 0.282271 -0.008281 0.000026 39 H 0.000000 -0.000020 -0.000022 0.022067 0.000047 -0.000000 40 H 0.000000 -0.000507 -0.001741 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001090 0.000004 -0.000001 0.000000 42 H -0.000000 0.000352 0.000000 0.000002 -0.045266 -0.000000 43 H -0.031958 0.000000 -0.000000 -0.000000 0.000000 0.004606 44 H 0.000000 -0.000000 0.000000 0.000004 0.005334 -0.000000 45 H -0.000035 0.000000 0.000000 0.000000 -0.000000 -0.000014 46 H 0.000145 -0.000000 -0.000000 0.000330 -0.000000 0.018335 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 -0.001422 -0.062242 0.002142 2 F -0.000003 0.000002 0.000000 0.000746 -0.006325 -0.004095 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017129 -0.000015 -0.000000 0.222170 -0.060089 -0.040792 5 N 0.259965 -0.073584 0.000000 -0.035557 0.003393 0.240082 6 N 0.000003 0.000000 -0.000000 -0.002978 -0.060675 -0.004007 7 N 6.829032 -0.058420 -0.000000 -0.000163 -0.000013 -0.054643 8 N -0.058420 6.716729 0.000000 -0.000166 0.000001 0.005070 9 N -0.000000 0.000000 6.712837 -0.000000 0.000000 0.000000 10 C -0.000163 -0.000166 -0.000000 4.918713 0.343561 0.329234 11 C -0.000013 0.000001 0.000000 0.343561 5.092154 -0.046544 12 C -0.054643 0.005070 0.000000 0.329234 -0.046544 5.023992 13 C -0.000838 -0.000321 -0.000000 0.275434 -0.060213 -0.060547 14 C -0.000001 -0.000000 -0.000000 -0.037851 0.361218 0.004768 15 C -0.000017 -0.000000 0.000000 -0.033706 0.321218 -0.008081 16 C -0.000027 -0.000041 0.000000 -0.051427 -0.000455 -0.005137 17 C 0.000612 -0.000068 -0.000000 -0.040577 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0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000166 -0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000024 -0.000000 0.000007 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 -0.000141 -0.000000 -0.000000 0.000000 0.000000 43 H 0.526204 -0.000000 0.002310 -0.000012 -0.000001 0.000000 44 H -0.000000 0.549164 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002310 -0.000000 0.607906 -0.000152 -0.005369 0.000017 46 H -0.000012 -0.000000 -0.000152 0.566481 0.000015 -0.005035 47 H -0.000001 0.000000 -0.005369 0.000015 0.583013 -0.000157 48 H 0.000000 0.000000 0.000017 -0.005035 -0.000157 0.581697 Mulliken charges: 1 1 S 0.243469 2 F -0.305767 3 F -0.293123 4 O -0.576500 5 N -0.259791 6 N -0.450853 7 N -0.318157 8 N -0.472114 9 N -0.502574 10 C 0.250962 11 C -0.097819 12 C -0.073341 13 C 0.030375 14 C -0.311131 15 C 0.063050 16 C 0.314298 17 C -0.124563 18 C 0.261074 19 C -0.192801 20 C -0.140613 21 C 0.282676 22 C -0.340570 23 C 0.360022 24 C 0.095220 25 C 0.233112 26 C -0.130866 27 C -0.120793 28 C -0.091688 29 C -0.086357 30 C 0.101289 31 C 0.244243 32 H 0.116799 33 H 0.163011 34 H 0.142557 35 H 0.146262 36 H 0.113959 37 H 0.111272 38 H 0.334050 39 H 0.122597 40 H 0.128824 41 H 0.117960 42 H 0.149762 43 H 0.150686 44 H 0.133182 45 H 0.102553 46 H 0.131529 47 H 0.121829 48 H 0.122797 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.243469 2 F -0.305767 3 F -0.293123 4 O -0.242450 5 N -0.259791 6 N -0.450853 7 N -0.318157 8 N -0.472114 9 N -0.502574 10 C 0.250962 11 C 0.018980 12 C 0.232227 13 C 0.030375 14 C 0.060362 15 C 0.063050 16 C 0.314298 17 C -0.001966 18 C 0.261074 19 C -0.063976 20 C -0.022654 21 C 0.432438 22 C -0.189884 23 C 0.360022 24 C 0.095220 25 C 0.366294 26 C -0.028313 27 C 0.010736 28 C 0.030141 29 C 0.036440 30 C 0.101289 31 C 0.244243 Electronic spatial extent (au): = 17488.3700 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7318 Y= -2.9215 Z= 4.1552 Tot= 6.9420 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.5056 YY= -190.0372 ZZ= -169.1430 XY= -5.9056 XZ= 23.1952 YZ= -4.8865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2770 YY= 11.1914 ZZ= 32.0856 XY= -5.9056 XZ= 23.1952 YZ= -4.8865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -557.8182 YYY= 13.0892 ZZZ= -46.6215 XYY= 10.4360 XXY= -134.4807 XXZ= 195.3733 XZZ= -27.0980 YZZ= 16.3459 YYZ= -37.7336 XYZ= 22.5854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24943.1291 YYYY= -3100.5502 ZZZZ= -1968.4222 XXXY= -772.9401 XXXZ= 1448.3114 YYYX= 314.6375 YYYZ= 65.3138 ZZZX= 1.7898 ZZZY= 172.8387 XXYY= -3897.7481 XXZZ= -3384.6917 YYZZ= -832.2023 XXYZ= 109.2055 YYXZ= 49.7504 ZZXY= -50.4297 N-N= 3.079373168151D+03 E-N=-1.035969075294D+04 KE= 1.781588346831D+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 0.000449513 0.000235178 -0.000557673 2 9 -0.000127222 -0.000066454 -0.000500601 3 9 -0.001053376 -0.000148910 -0.000262038 4 8 0.000637123 0.000564038 -0.000786543 5 7 -0.000806284 0.000508644 0.000450620 6 7 0.000289984 0.000165839 -0.000675272 7 7 -0.000334876 0.000581554 0.000149577 8 7 -0.000078892 0.000507715 -0.000450227 9 7 0.000437848 0.000157525 -0.000198760 10 6 -0.000631560 -0.000339758 0.000963676 11 6 -0.000219421 -0.000010635 0.000211307 12 6 0.000040954 -0.000496442 0.000332532 13 6 0.000110493 0.000036803 -0.000201724 14 6 -0.000094754 -0.000040132 0.000197517 15 6 -0.000763012 -0.000351511 0.000841791 16 6 0.000112767 -0.000103241 0.000588320 17 6 0.000248031 -0.000005263 0.000112484 18 6 0.000092251 -0.000041074 0.000328923 19 6 -0.000294920 -0.000050863 0.000018116 20 6 -0.000444775 0.000016895 -0.000354809 21 6 0.000614714 -0.001885080 0.001117612 22 6 0.000103020 -0.000074346 0.000071516 23 6 0.001585409 0.000199658 0.000447395 24 6 -0.000214551 -0.000013770 0.000057688 25 6 0.000555287 0.000562642 -0.001312322 26 6 0.000199912 -0.000184160 0.000546498 27 6 0.000132745 0.000035110 -0.000051345 28 6 0.000574587 -0.000018406 0.000334887 29 6 -0.000060366 0.000308173 -0.000923460 30 6 -0.000213501 -0.000081148 0.000112758 31 6 -0.000812513 -0.000262689 0.000304534 32 1 0.000168405 0.000029832 -0.000221097 33 1 -0.000156281 0.000163849 0.000175211 34 1 0.000152362 0.000141785 -0.000150492 35 1 -0.000016251 -0.000234426 -0.000177281 36 1 0.000060286 -0.000007601 -0.000004751 37 1 -0.000040741 0.000062733 -0.000020283 38 1 -0.000339399 -0.000029543 -0.000148210 39 1 -0.000279426 0.000057131 -0.000151575 40 1 0.000032656 -0.000003439 0.000084684 41 1 0.000135498 0.000029571 -0.000079445 42 1 0.000139333 -0.000024735 -0.000040512 43 1 -0.000013638 -0.000037726 0.000083403 44 1 0.000037237 0.000018181 -0.000108957 45 1 0.000094415 0.000104791 -0.000152849 46 1 0.000346725 0.000145945 -0.000184175 47 1 -0.000171955 -0.000086033 0.000166126 48 1 -0.000183843 -0.000036206 0.000017220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885080 RMS 0.000413608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001536974 RMS 0.000265995 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=-1.52271481D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04682405 RMS(Int)= 0.00071818 Iteration 2 RMS(Cart)= 0.00127657 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34508 -0.00036 0.00000 -0.00122 -0.00122 3.34387 R2 3.26271 -0.00033 0.00000 -0.00120 -0.00120 3.26151 R3 2.57759 -0.00050 0.00000 -0.00096 -0.00096 2.57663 R4 2.54268 0.00110 0.00000 0.00196 0.00196 2.54464 R5 2.66779 0.00108 0.00000 0.00247 0.00247 2.67026 R6 1.84799 0.00003 0.00000 0.00006 0.00006 1.84806 R7 2.57324 0.00075 0.00000 0.00127 0.00127 2.57451 R8 2.75199 0.00021 0.00000 0.00057 0.00057 2.75256 R9 2.55070 -0.00097 0.00000 -0.00181 -0.00181 2.54888 R10 2.45109 0.00096 0.00000 0.00150 0.00150 2.45260 R11 2.61489 0.00068 0.00000 0.00148 0.00148 2.61637 R12 2.50900 -0.00040 0.00000 -0.00069 -0.00069 2.50831 R13 2.50273 0.00154 0.00000 0.00262 0.00262 2.50534 R14 2.56601 0.00064 0.00000 0.00131 0.00131 2.56732 R15 2.19914 0.00051 0.00000 0.00040 0.00040 2.19954 R16 2.97246 0.00030 0.00000 0.00115 0.00115 2.97361 R17 2.93909 0.00019 0.00000 0.00069 0.00069 2.93978 R18 2.91495 0.00004 0.00000 0.00015 0.00015 2.91510 R19 2.90944 0.00013 0.00000 0.00047 0.00047 2.90991 R20 2.85632 0.00031 0.00000 0.00098 0.00098 2.85730 R21 2.06770 -0.00027 0.00000 -0.00077 -0.00077 2.06693 R22 2.06366 -0.00010 0.00000 -0.00029 -0.00029 2.06337 R23 2.05889 -0.00024 0.00000 -0.00068 -0.00068 2.05822 R24 2.64102 0.00015 0.00000 0.00034 0.00034 2.64136 R25 2.64636 0.00025 0.00000 0.00055 0.00055 2.64691 R26 2.06043 0.00002 0.00000 0.00007 0.00007 2.06050 R27 2.06510 -0.00005 0.00000 -0.00015 -0.00015 2.06495 R28 2.06632 -0.00008 0.00000 -0.00022 -0.00022 2.06610 R29 2.62193 -0.00000 0.00000 -0.00001 -0.00001 2.62192 R30 2.63489 0.00007 0.00000 0.00015 0.00015 2.63505 R31 2.04710 -0.00006 0.00000 -0.00016 -0.00016 2.04694 R32 2.59785 -0.00010 0.00000 -0.00026 -0.00026 2.59759 R33 2.78599 0.00012 0.00000 0.00034 0.00034 2.78634 R34 2.62685 -0.00002 0.00000 -0.00005 -0.00005 2.62681 R35 2.04646 0.00004 0.00000 0.00012 0.00012 2.04658 R36 2.62501 0.00001 0.00000 0.00000 0.00000 2.62502 R37 2.04818 0.00003 0.00000 0.00009 0.00009 2.04827 R38 2.04283 -0.00008 0.00000 -0.00023 -0.00023 2.04260 R39 2.04052 0.00006 0.00000 0.00016 0.00016 2.04068 R40 2.65668 0.00044 0.00000 0.00098 0.00098 2.65767 R41 2.65658 0.00055 0.00000 0.00122 0.00122 2.65780 R42 2.04273 0.00009 0.00000 0.00025 0.00025 2.04298 R43 2.62246 -0.00012 0.00000 -0.00024 -0.00024 2.62222 R44 2.05053 -0.00018 0.00000 -0.00051 -0.00051 2.05002 R45 2.62445 -0.00019 0.00000 -0.00040 -0.00040 2.62405 R46 2.04773 -0.00019 0.00000 -0.00054 -0.00054 2.04720 R47 2.65648 0.00040 0.00000 0.00090 0.00090 2.65738 R48 2.04966 -0.00005 0.00000 -0.00015 -0.00015 2.04952 R49 2.65456 0.00026 0.00000 0.00058 0.00058 2.65515 R50 2.04987 -0.00003 0.00000 -0.00010 -0.00010 2.04977 R51 2.70765 -0.00040 0.00000 -0.00098 -0.00098 2.70667 A1 1.55421 0.00049 0.00000 0.00155 0.00156 1.55577 A2 1.88035 -0.00012 0.00000 -0.00077 -0.00077 1.87957 A3 2.09895 -0.00012 0.00000 -0.00033 -0.00033 2.09862 A4 1.90495 0.00026 0.00000 0.00078 0.00078 1.90573 A5 2.27888 -0.00013 0.00000 -0.00038 -0.00038 2.27849 A6 1.96577 -0.00024 0.00000 -0.00040 -0.00040 1.96537 A7 1.79023 0.00066 0.00000 0.00226 0.00226 1.79249 A8 1.79080 0.00056 0.00000 0.00308 0.00308 1.79388 A9 1.87027 0.00030 0.00000 0.00271 0.00271 1.87298 A10 1.90410 -0.00010 0.00000 -0.00044 -0.00044 1.90366 A11 1.93188 -0.00018 0.00000 -0.00191 -0.00191 1.92997 A12 1.91944 -0.00009 0.00000 0.00005 0.00005 1.91949 A13 1.90703 -0.00013 0.00000 -0.00088 -0.00088 1.90615 A14 1.93022 0.00020 0.00000 0.00054 0.00054 1.93076 A15 1.94117 0.00015 0.00000 0.00200 0.00199 1.94316 A16 1.97544 0.00013 0.00000 0.00256 0.00256 1.97800 A17 1.85296 -0.00008 0.00000 -0.00162 -0.00162 1.85135 A18 1.91660 -0.00006 0.00000 0.00113 0.00112 1.91771 A19 1.90259 -0.00014 0.00000 -0.00337 -0.00336 1.89922 A20 1.87154 -0.00001 0.00000 -0.00119 -0.00119 1.87035 A21 1.95486 -0.00016 0.00000 -0.00064 -0.00064 1.95421 A22 1.89171 -0.00020 0.00000 -0.00272 -0.00272 1.88898 A23 1.87492 0.00013 0.00000 0.00130 0.00130 1.87622 A24 1.89069 0.00025 0.00000 0.00152 0.00152 1.89221 A25 1.94157 0.00007 0.00000 0.00128 0.00128 1.94284 A26 1.90925 -0.00010 0.00000 -0.00089 -0.00089 1.90837 A27 2.14895 -0.00019 0.00000 -0.00080 -0.00080 2.14815 A28 2.10690 0.00019 0.00000 0.00072 0.00072 2.10763 A29 2.02730 0.00000 0.00000 0.00007 0.00007 2.02737 A30 1.91999 0.00044 0.00000 0.00305 0.00305 1.92305 A31 1.93281 -0.00003 0.00000 -0.00029 -0.00029 1.93252 A32 1.91992 -0.00008 0.00000 -0.00074 -0.00074 1.91918 A33 1.90125 -0.00017 0.00000 -0.00065 -0.00065 1.90060 A34 1.89792 -0.00015 0.00000 -0.00073 -0.00073 1.89719 A35 1.89130 -0.00001 0.00000 -0.00071 -0.00071 1.89059 A36 1.97900 -0.00028 0.00000 -0.00090 -0.00090 1.97810 A37 2.10844 -0.00005 0.00000 -0.00039 -0.00039 2.10805 A38 2.19537 0.00034 0.00000 0.00116 0.00116 2.19653 A39 2.08094 0.00000 0.00000 0.00001 0.00001 2.08095 A40 2.04026 -0.00000 0.00000 -0.00002 -0.00003 2.04023 A41 2.16199 -0.00000 0.00000 0.00002 0.00001 2.16200 A42 2.13277 0.00002 0.00000 0.00017 0.00017 2.13293 A43 2.05302 0.00031 0.00000 0.00189 0.00189 2.05491 A44 2.09736 -0.00032 0.00000 -0.00204 -0.00204 2.09532 A45 1.99731 0.00009 0.00000 0.00041 0.00041 1.99771 A46 2.07256 0.00059 0.00000 0.00234 0.00234 2.07490 A47 2.21331 -0.00068 0.00000 -0.00274 -0.00274 2.21057 A48 2.04788 -0.00013 0.00000 -0.00060 -0.00060 2.04728 A49 2.11256 -0.00002 0.00000 -0.00021 -0.00021 2.11235 A50 2.12275 0.00015 0.00000 0.00081 0.00081 2.12356 A51 2.06996 -0.00020 0.00000 -0.00088 -0.00088 2.06908 A52 2.12265 -0.00006 0.00000 -0.00056 -0.00056 2.12209 A53 2.09058 0.00026 0.00000 0.00144 0.00144 2.09202 A54 1.93194 -0.00060 0.00000 -0.00246 -0.00246 1.92947 A55 2.14314 0.00019 0.00000 0.00055 0.00055 2.14370 A56 2.20809 0.00041 0.00000 0.00191 0.00191 2.21000 A57 1.92847 -0.00006 0.00000 -0.00067 -0.00067 1.92780 A58 2.10588 -0.00004 0.00000 -0.00012 -0.00012 2.10575 A59 2.24883 0.00010 0.00000 0.00079 0.00079 2.24962 A60 2.07020 -0.00011 0.00000 -0.00045 -0.00045 2.06975 A61 2.08652 -0.00020 0.00000 -0.00078 -0.00078 2.08574 A62 2.12646 0.00031 0.00000 0.00123 0.00123 2.12769 A63 2.12836 -0.00056 0.00000 -0.00228 -0.00228 2.12609 A64 2.08484 0.00051 0.00000 0.00201 0.00201 2.08686 A65 2.06998 0.00006 0.00000 0.00026 0.00026 2.07024 A66 2.00683 -0.00087 0.00000 -0.00365 -0.00365 2.00318 A67 2.12226 0.00036 0.00000 0.00136 0.00136 2.12362 A68 2.15409 0.00051 0.00000 0.00228 0.00228 2.15637 A69 2.11130 -0.00007 0.00000 -0.00023 -0.00023 2.11106 A70 2.09860 0.00014 0.00000 0.00075 0.00075 2.09936 A71 2.07326 -0.00007 0.00000 -0.00052 -0.00052 2.07274 A72 2.10886 0.00015 0.00000 0.00071 0.00071 2.10957 A73 2.07053 0.00031 0.00000 0.00203 0.00203 2.07255 A74 2.10380 -0.00046 0.00000 -0.00273 -0.00273 2.10106 A75 2.09464 -0.00024 0.00000 -0.00103 -0.00103 2.09361 A76 2.10087 -0.00013 0.00000 -0.00108 -0.00108 2.09979 A77 2.08767 0.00038 0.00000 0.00211 0.00211 2.08978 A78 2.09664 -0.00042 0.00000 -0.00188 -0.00188 2.09476 A79 2.09945 0.00002 0.00000 -0.00024 -0.00024 2.09921 A80 2.08709 0.00040 0.00000 0.00212 0.00212 2.08921 A81 2.08494 0.00053 0.00000 0.00217 0.00217 2.08712 A82 2.09717 -0.00018 0.00000 -0.00075 -0.00075 2.09641 A83 2.10107 -0.00035 0.00000 -0.00142 -0.00142 2.09966 A84 3.14026 -0.00000 0.00000 -0.00004 -0.00004 3.14022 A85 3.14118 -0.00001 0.00000 -0.00041 -0.00041 3.14077 D1 0.00610 -0.00001 0.00000 0.00003 0.00003 0.00613 D2 3.11992 -0.00005 0.00000 -0.00451 -0.00451 3.11541 D3 -0.00433 0.00002 0.00000 0.00100 0.00100 -0.00333 D4 3.13310 0.00001 0.00000 0.00038 0.00038 3.13347 D5 -2.77069 -0.00024 0.00000 -0.01438 -0.01438 -2.78507 D6 -0.69324 -0.00023 0.00000 -0.01303 -0.01303 -0.70626 D7 1.43453 -0.00016 0.00000 -0.01387 -0.01387 1.42066 D8 3.11496 -0.00001 0.00000 -0.00028 -0.00028 3.11467 D9 0.00109 -0.00005 0.00000 -0.00259 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-0.99471 D46 -3.05058 0.00004 0.00000 -0.02685 -0.02685 -3.07743 D47 1.13351 -0.00004 0.00000 -0.02751 -0.02751 1.10600 D48 -3.08044 -0.00005 0.00000 -0.05618 -0.05618 -3.13662 D49 0.07059 -0.00004 0.00000 -0.05537 -0.05537 0.01523 D50 1.14713 -0.00023 0.00000 -0.05782 -0.05782 1.08931 D51 -1.98502 -0.00022 0.00000 -0.05700 -0.05701 -2.04203 D52 -0.96807 -0.00016 0.00000 -0.05765 -0.05765 -1.02572 D53 2.18296 -0.00015 0.00000 -0.05683 -0.05683 2.12613 D54 1.12279 0.00013 0.00000 0.00629 0.00629 1.12908 D55 -0.97986 0.00007 0.00000 0.00529 0.00529 -0.97457 D56 -3.07008 0.00016 0.00000 0.00684 0.00684 -3.06324 D57 -1.07757 -0.00010 0.00000 0.00068 0.00068 -1.07690 D58 3.10296 -0.00016 0.00000 -0.00033 -0.00033 3.10263 D59 1.01274 -0.00007 0.00000 0.00122 0.00122 1.01396 D60 -3.12317 0.00003 0.00000 0.00343 0.00343 -3.11974 D61 1.05736 -0.00003 0.00000 0.00243 0.00243 1.05979 D62 -1.03285 0.00006 0.00000 0.00398 0.00398 -1.02888 D63 1.96571 -0.00006 0.00000 0.00122 0.00122 1.96693 D64 -1.20730 -0.00012 0.00000 -0.00396 -0.00396 -1.21126 D65 -2.13671 0.00019 0.00000 0.00661 0.00661 -2.13010 D66 0.97346 0.00012 0.00000 0.00143 0.00143 0.97489 D67 -0.07181 -0.00002 0.00000 0.00251 0.00251 -0.06930 D68 3.03836 -0.00008 0.00000 -0.00266 -0.00266 3.03570 D69 0.00419 -0.00008 0.00000 -0.00362 -0.00362 0.00057 D70 -3.13735 -0.00001 0.00000 -0.00022 -0.00022 -3.13758 D71 3.13674 -0.00009 0.00000 -0.00440 -0.00440 3.13234 D72 -0.00480 -0.00002 0.00000 -0.00100 -0.00100 -0.00580 D73 3.13683 0.00001 0.00000 0.00052 0.00052 3.13735 D74 0.00360 -0.00004 0.00000 -0.00194 -0.00194 0.00166 D75 0.00404 0.00002 0.00000 0.00128 0.00128 0.00533 D76 -3.12918 -0.00003 0.00000 -0.00118 -0.00118 -3.13036 D77 -3.13952 0.00008 0.00000 0.00354 0.00354 -3.13598 D78 0.00239 0.00006 0.00000 0.00291 0.00291 0.00530 D79 0.00202 0.00000 0.00000 0.00022 0.00022 0.00224 D80 -3.13925 -0.00001 0.00000 -0.00041 -0.00041 -3.13967 D81 -0.00065 -0.00002 0.00000 -0.00080 -0.00080 -0.00144 D82 3.14141 -0.00002 0.00000 -0.00076 -0.00076 3.14065 D83 3.13237 0.00004 0.00000 0.00174 0.00174 3.13411 D84 -0.00876 0.00004 0.00000 0.00177 0.00177 -0.00699 D85 0.00202 -0.00003 0.00000 -0.00182 -0.00182 0.00020 D86 -3.13497 -0.00002 0.00000 -0.00114 -0.00114 -3.13610 D87 3.13779 -0.00001 0.00000 -0.00016 -0.00016 3.13762 D88 0.00080 0.00001 0.00000 0.00052 0.00052 0.00132 D89 -3.04586 -0.00000 0.00000 -0.00030 -0.00030 -3.04616 D90 0.09698 -0.00000 0.00000 -0.00031 -0.00031 0.09667 D91 0.10179 -0.00003 0.00000 -0.00202 -0.00202 0.09977 D92 -3.03856 -0.00003 0.00000 -0.00203 -0.00203 -3.04059 D93 3.14133 0.00001 0.00000 0.00030 0.00030 -3.14156 D94 0.00175 0.00001 0.00000 0.00034 0.00034 0.00209 D95 -0.00058 0.00002 0.00000 0.00093 0.00093 0.00035 D96 -3.14017 0.00002 0.00000 0.00098 0.00098 -3.13919 D97 3.14122 -0.00000 0.00000 -0.00002 -0.00002 3.14120 D98 -0.00240 -0.00000 0.00000 -0.00006 -0.00006 -0.00246 D99 -0.00083 -0.00000 0.00000 -0.00005 -0.00005 -0.00088 D100 3.13874 -0.00000 0.00000 -0.00009 -0.00009 3.13865 D101 -3.13562 -0.00000 0.00000 -0.00019 -0.00019 -3.13581 D102 0.01399 -0.00002 0.00000 -0.00079 -0.00079 0.01319 D103 0.00474 -0.00000 0.00000 -0.00018 -0.00018 0.00456 D104 -3.12884 -0.00002 0.00000 -0.00078 -0.00078 -3.12962 D105 3.13630 0.00001 0.00000 0.00034 0.00034 3.13663 D106 -0.00342 0.00001 0.00000 0.00044 0.00044 -0.00298 D107 -0.00409 0.00001 0.00000 0.00033 0.00033 -0.00376 D108 3.13937 0.00001 0.00000 0.00043 0.00043 3.13981 D109 -0.00219 -0.00000 0.00000 -0.00008 -0.00008 -0.00227 D110 -3.14010 -0.00001 0.00000 -0.00029 -0.00029 -3.14039 D111 3.13151 0.00001 0.00000 0.00051 0.00051 3.13202 D112 -0.00641 0.00001 0.00000 0.00031 0.00031 -0.00610 D113 0.00091 -0.00000 0.00000 -0.00021 -0.00021 0.00069 D114 -3.13978 0.00000 0.00000 0.00005 0.00005 -3.13974 D115 3.14059 -0.00001 0.00000 -0.00031 -0.00031 3.14028 D116 -0.00010 -0.00000 0.00000 -0.00005 -0.00005 -0.00015 D117 -0.00109 0.00000 0.00000 0.00020 0.00020 -0.00088 D118 -3.14112 -0.00000 0.00000 -0.00015 -0.00015 -3.14127 D119 3.13686 0.00001 0.00000 0.00040 0.00040 3.13726 D120 -0.00317 0.00000 0.00000 0.00004 0.00004 -0.00313 D121 0.00172 -0.00000 0.00000 -0.00006 -0.00006 0.00167 D122 -3.14144 0.00001 0.00000 0.00030 0.00030 -3.14113 D123 -3.14077 -0.00001 0.00000 -0.00032 -0.00032 -3.14108 D124 -0.00074 0.00000 0.00000 0.00004 0.00004 -0.00070 Item Value Threshold Converged? Maximum Force 0.001537 0.000002 NO RMS Force 0.000266 0.000001 NO Maximum Displacement 0.293059 0.000006 NO RMS Displacement 0.046909 0.000004 NO Predicted change in Energy=-7.866314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757210 -1.787201 2.590860 2 9 0 -3.564734 -1.201446 1.738015 3 9 0 -7.046340 -1.145302 -1.414365 4 8 0 -0.884654 0.256693 -1.277597 5 7 0 -2.091763 2.072265 0.693777 6 7 0 1.541191 -1.028792 0.257354 7 7 0 -1.732615 2.770974 -0.419272 8 7 0 -3.406113 3.834185 0.670590 9 7 0 8.633642 1.037758 -1.666426 10 6 0 -1.573433 -0.223672 -0.141150 11 6 0 -0.900279 -1.584016 0.274113 12 6 0 -1.435531 0.811404 1.011972 13 6 0 -3.059205 -0.472890 -0.472804 14 6 0 -0.824056 -2.557742 -0.916356 15 6 0 0.471763 -1.411124 0.885512 16 6 0 -3.981534 -0.944911 0.465390 17 6 0 -3.553756 -0.241810 -1.762743 18 6 0 2.656860 -0.996762 1.076597 19 6 0 -5.319823 -1.179121 0.184006 20 6 0 -4.889550 -0.461572 -2.097003 21 6 0 -3.090761 2.724158 1.323325 22 6 0 2.419694 -1.376221 2.376309 23 6 0 -5.752287 -0.926910 -1.112756 24 6 0 3.947719 -0.570477 0.505622 25 6 0 -2.553637 3.813428 -0.387029 26 6 0 5.140508 -0.622374 1.248896 27 6 0 3.998548 -0.095884 -0.817357 28 6 0 6.344586 -0.210199 0.695903 29 6 0 5.198582 0.318028 -1.380176 30 6 0 6.383475 0.265289 -0.626921 31 6 0 7.624507 0.691244 -1.201290 32 1 0 -1.544447 -2.018019 1.044195 33 1 0 -0.373853 1.009801 1.172264 34 1 0 -1.875884 0.436812 1.935032 35 1 0 -0.168310 -2.156165 -1.689429 36 1 0 -1.815669 -2.723516 -1.344452 37 1 0 -0.427002 -3.521248 -0.585632 38 1 0 -1.057432 1.216827 -1.346000 39 1 0 -2.858319 0.114229 -2.513017 40 1 0 -5.995335 -1.543977 0.947850 41 1 0 -5.261727 -0.278532 -3.098410 42 1 0 -3.542805 2.362300 2.236045 43 1 0 3.111780 -1.432112 3.203375 44 1 0 -2.528054 4.579953 -1.148976 45 1 0 5.134322 -0.994207 2.267988 46 1 0 3.081287 -0.056574 -1.392416 47 1 0 7.258408 -0.255766 1.278242 48 1 0 5.226422 0.684010 -2.400881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444058 0.000000 3 F 8.794842 4.697045 0.000000 4 O 4.673134 4.289862 6.320655 0.000000 5 N 5.158590 3.738617 6.272546 2.939342 0.000000 6 N 2.575861 5.319082 8.749509 3.145356 4.796392 7 N 6.003090 4.877567 6.675560 2.788793 1.362373 8 N 7.254011 5.149964 6.511035 4.790786 2.198275 9 N 9.388454 12.860973 15.833229 9.558201 11.030643 10 C 3.916682 2.907332 5.694136 1.413039 2.497418 11 C 2.855849 3.064097 6.388857 2.407542 3.868352 12 C 3.748834 3.018644 6.418488 2.419358 1.456591 13 C 5.067393 2.382031 4.151617 2.430773 2.962207 14 C 3.923608 4.049264 6.399986 2.838171 5.063257 15 C 1.769499 4.130863 7.866509 3.049676 4.329253 16 C 5.261442 1.363491 3.600926 3.751337 3.567457 17 C 6.318744 3.629922 3.624336 2.758257 3.677889 18 C 2.554693 6.260000 10.018935 4.433475 5.667001 19 C 6.564528 2.344308 2.353040 4.885547 4.609962 20 C 7.457831 4.124308 2.363308 4.150485 4.694295 21 C 6.063488 3.975800 6.173676 4.209523 1.348811 22 C 1.725917 6.020908 10.199428 5.190005 5.922518 23 C 7.538596 3.603840 1.346564 5.012180 5.065378 24 C 4.000999 7.638970 11.175246 5.216887 6.595062 25 C 7.155179 5.539593 6.769698 4.028520 2.100742 26 C 4.729798 8.738180 12.485418 6.592306 7.737892 27 C 4.998276 8.059492 11.110681 4.917498 6.638997 28 C 6.107092 10.013150 13.588397 7.508301 8.739658 29 C 6.318775 9.424841 12.332098 6.084410 7.779959 30 C 6.798654 10.330106 13.526632 7.297201 8.765789 31 C 8.226960 11.722666 14.786889 8.520591 9.995219 32 H 2.782638 2.286862 6.089087 3.316679 4.141590 33 H 3.333908 3.923189 7.473768 2.613409 2.075812 34 H 3.508493 2.361126 6.360437 3.366893 2.064468 35 H 4.394724 4.918796 6.957356 2.550420 5.221012 36 H 4.794067 3.857140 5.464025 3.122965 5.218250 37 H 3.807805 4.541605 7.081494 3.867959 5.974589 38 H 5.274086 4.652500 6.438272 0.977950 2.441784 39 H 6.537358 4.505696 4.509210 2.332791 3.834716 40 H 6.953812 2.578664 2.616030 5.857823 5.327254 41 H 8.418520 5.207933 2.602334 4.770807 5.473171 42 H 5.986183 3.598444 6.156584 4.883137 2.137343 43 H 2.458712 6.839322 11.162132 6.237200 6.756893 44 H 8.082078 6.544768 7.298211 4.626865 3.142385 45 H 4.460067 8.717648 12.726000 7.096759 8.006103 46 H 4.925738 7.435047 10.186002 3.979950 5.970310 47 H 6.806896 10.874102 14.583114 8.550109 9.653342 48 H 7.141304 9.897971 12.447501 6.228131 8.065978 6 7 8 9 10 6 N 0.000000 7 N 5.061012 0.000000 8 N 6.949469 2.262479 0.000000 9 N 7.633769 10.583890 12.579242 0.000000 10 C 3.241590 3.011743 4.525908 10.397214 0.000000 11 C 2.503863 4.487706 5.982750 10.076460 1.573567 12 C 3.580034 2.444715 3.624491 10.421770 1.555664 13 C 4.691034 3.505048 4.469741 11.850294 1.542603 14 C 3.051176 5.428423 7.074047 10.145850 2.571068 15 C 1.297858 4.904252 6.526667 8.895262 2.578159 16 C 5.527278 4.432614 4.817984 12.946748 2.585929 17 C 5.537022 3.768068 4.749384 12.254764 2.559604 18 C 1.384523 5.975027 7.762894 6.883703 4.469447 19 C 6.863052 5.369846 5.388161 14.249134 3.879954 20 C 6.871620 4.819790 5.321061 13.612866 3.857278 21 C 6.056063 2.209841 1.325771 12.216553 3.624455 22 C 2.320009 6.500475 7.999864 7.796419 4.859118 23 C 7.421752 5.505727 5.599364 14.530018 4.347572 24 C 2.462330 6.654842 8.573629 5.409444 5.569714 25 C 6.374161 1.327338 1.358568 11.597259 4.161663 26 C 3.755451 7.844578 9.656090 4.843256 6.867910 27 C 2.839705 6.420559 8.514013 4.846665 5.614317 28 C 4.892343 8.681715 10.556221 3.518206 7.962152 29 C 4.227522 7.414970 9.518917 3.521304 6.905709 30 C 5.089627 8.496617 10.500313 2.596253 7.986704 31 C 6.487905 9.617306 11.621385 1.163948 9.303928 32 H 3.334493 5.011147 6.152533 10.967166 2.150711 33 H 2.942840 2.735133 4.174137 9.444252 2.164603 34 H 4.079092 3.318371 3.934788 11.125726 2.199602 35 H 2.825479 5.323255 7.206757 9.363549 2.847116 36 H 4.087344 5.572457 7.042255 11.110308 2.784930 37 H 3.285841 6.428403 8.034649 10.200389 3.519357 38 H 3.790302 1.931339 4.053825 9.698024 1.947552 39 H 5.323264 3.565007 4.926815 11.560052 2.718615 40 H 7.585606 6.217604 5.975414 15.083327 4.741554 41 H 7.622580 5.378838 5.879039 14.030840 4.727781 42 H 6.423530 3.239523 2.153086 12.854943 4.027001 43 H 3.362805 7.365981 8.753960 7.765705 5.881956 44 H 7.070681 2.106560 2.153597 11.721705 5.000183 45 H 4.117577 8.279660 9.940023 5.643911 7.168797 46 H 2.457406 5.667071 7.840941 5.665800 4.822863 47 H 5.858869 9.637489 11.438048 3.497934 8.945229 48 H 4.856010 7.530630 9.689076 3.503385 7.222763 11 12 13 14 15 11 C 0.000000 12 C 2.563000 0.000000 13 C 2.540364 2.547604 0.000000 14 C 1.539859 3.929821 3.088566 0.000000 15 C 1.512018 2.931449 3.897825 2.498120 0.000000 16 C 3.152646 3.140944 1.397749 3.805275 4.497301 17 C 3.604336 3.646256 1.400687 3.678474 4.958362 18 C 3.693520 4.474518 5.945459 4.304102 2.232232 19 C 4.438967 4.442459 2.457753 4.829422 5.838527 20 C 4.774552 4.818344 2.447103 4.723992 6.208117 21 C 4.945647 2.548598 3.667178 6.168678 5.475748 22 C 3.935051 4.637875 6.241137 4.770696 2.453188 23 C 5.088927 5.115720 2.805060 5.194772 6.554871 24 C 4.958220 5.580804 7.075580 5.361071 3.596287 25 C 5.683582 3.495642 4.316883 6.622948 6.169956 26 C 6.194035 6.734697 8.379850 6.634002 4.748827 27 C 5.234916 5.805069 7.076208 5.415537 4.131323 28 C 7.386024 7.853266 9.479777 7.713609 5.997351 29 C 6.599285 7.069459 8.345054 6.690093 5.519614 30 C 7.568676 8.007563 9.472743 7.746081 6.328203 31 C 8.945703 9.327232 10.771612 9.056231 7.741864 32 H 1.093772 2.831702 2.642574 2.157318 2.111540 33 H 2.794940 1.091886 3.480767 4.158410 2.580343 34 H 2.791810 1.089161 2.832928 4.266627 3.166671 35 H 2.172240 4.208311 3.559616 1.090370 2.755921 36 H 2.180860 4.265314 2.715045 1.092724 3.453615 37 H 2.171640 4.726664 4.029108 1.093332 2.724824 38 H 3.239473 2.422263 2.761288 3.806103 3.771500 39 H 3.806054 3.864703 2.132495 3.718465 4.996614 40 H 5.139564 5.132616 3.433124 5.589732 6.468762 41 H 5.665724 5.720400 3.432592 5.445097 7.072998 42 H 5.138632 2.888639 3.950954 6.444846 5.672691 43 H 4.969937 5.523917 7.246755 5.807756 3.513207 44 H 6.532178 4.479426 5.125480 7.341962 7.002217 45 H 6.382776 6.928259 8.655495 6.934476 4.881037 46 H 4.578566 5.190001 6.222913 4.661992 3.719325 47 H 8.326866 8.763237 10.467399 8.685710 6.895480 48 H 7.059462 7.486348 8.585309 7.022895 6.147906 16 17 18 19 20 16 C 0.000000 17 C 2.375273 0.000000 18 C 6.666674 6.870484 0.000000 19 C 1.387460 2.790587 8.028539 0.000000 20 C 2.761153 1.394407 8.204052 2.429611 0.000000 21 C 3.871899 4.305247 6.851369 4.637063 5.008310 22 C 6.694278 7.355321 1.374586 8.046438 8.618129 23 C 2.372011 2.392778 8.689759 1.390046 1.389099 24 C 7.938192 7.843828 1.474466 9.293074 9.213189 25 C 5.040566 4.397475 7.240815 5.736149 5.162958 26 C 9.161308 9.208964 2.517610 10.529125 10.574637 27 C 8.126992 7.612643 2.489732 9.434413 8.987185 28 C 10.354791 10.199172 3.789846 11.715770 11.578831 29 C 9.448580 8.778565 3.771573 10.738946 10.143571 30 C 10.492433 10.014779 4.287470 11.819945 11.391688 31 C 11.838709 11.231179 5.719760 13.151920 12.598926 32 H 2.725063 3.882157 4.323771 3.961961 4.845551 33 H 4.163645 4.504729 3.636023 5.498241 5.765810 34 H 2.915951 4.116956 4.830922 4.187845 5.113373 35 H 4.544343 3.889906 4.120280 5.567985 5.032680 36 H 3.336156 3.058558 5.370910 4.123159 3.889919 37 H 4.514074 4.681548 4.318130 5.478832 5.617846 38 H 4.062587 2.921117 4.956301 5.123422 4.250430 39 H 3.354743 1.083193 6.673592 3.873718 2.151863 40 H 2.155699 3.873534 8.670438 1.083002 3.415478 41 H 3.844948 2.168529 8.980566 3.404217 1.083898 42 H 3.776950 4.771983 7.145870 4.462098 5.344463 43 H 7.618992 8.396936 2.218032 8.959494 9.646618 44 H 5.936573 4.967713 7.933237 6.537410 5.647335 45 H 9.292504 9.607059 2.749043 10.661441 10.945997 46 H 7.356903 6.647950 2.675840 8.621129 8.012160 47 H 11.290348 11.231681 4.665188 12.659456 12.609818 48 H 9.780356 8.851886 4.639019 11.017086 10.185166 21 22 23 24 25 21 C 0.000000 22 C 6.948884 0.000000 23 C 5.133080 8.897007 0.000000 24 C 7.814311 2.546283 9.840545 0.000000 25 C 2.097695 7.700813 5.764447 7.891963 0.000000 26 C 8.885865 3.040094 11.150028 1.406376 9.030639 27 C 7.924232 3.785702 9.790641 1.406447 7.641925 28 C 9.901003 4.425850 12.252316 2.431250 9.825511 29 C 9.044976 4.970300 11.024651 2.431118 8.561604 30 C 9.980513 5.236936 12.203856 2.813194 9.618669 31 C 11.194793 6.645578 13.474602 4.245499 10.677344 32 H 4.995722 4.230939 4.852718 5.705202 6.088730 33 H 3.216120 3.866100 6.156275 4.649481 3.878554 34 H 2.661215 4.683354 5.116176 6.080477 4.153656 35 H 6.436999 4.882243 5.746688 4.926901 6.559121 36 H 6.198391 5.796341 4.333410 6.424562 6.647774 37 H 7.053001 4.634427 5.947026 5.388513 7.639339 38 H 3.678555 5.715758 5.166398 5.628010 3.146521 39 H 4.645781 7.347406 3.379312 7.476842 4.277468 40 H 5.176341 8.537057 2.164704 10.000380 6.506072 41 H 5.768967 9.496404 2.145662 9.893845 5.606199 42 H 1.080899 7.039006 5.187985 8.228214 3.156699 43 H 7.699395 1.079883 9.871976 2.952809 8.514908 44 H 3.142115 8.507870 6.381420 8.438025 1.081100 45 H 9.075825 2.743515 11.399659 2.166450 9.448131 46 H 7.293963 4.047525 8.880750 2.148802 6.909420 47 H 10.769738 5.086681 13.245584 3.414182 10.752101 48 H 9.338493 5.911330 11.170783 3.414173 8.624278 26 27 28 29 30 26 C 0.000000 27 C 2.418815 0.000000 28 C 1.387621 2.794086 0.000000 29 C 2.792803 1.388587 2.429497 0.000000 30 C 2.419008 2.419626 1.406224 1.405043 0.000000 31 C 3.728171 3.730223 2.459704 2.460976 1.432306 32 H 6.832155 6.155060 8.101009 7.536785 8.417723 33 H 5.751351 4.929403 6.844905 6.168106 7.032271 34 H 7.128984 6.509098 8.338476 7.813629 8.649279 35 H 6.258580 4.729479 7.203778 5.917838 7.065285 36 H 7.715481 6.402140 8.778928 7.645390 8.756356 37 H 6.539582 5.601099 7.645900 6.857007 7.792443 38 H 6.966391 5.250296 7.809971 6.320342 7.535887 39 H 8.869938 7.066543 9.751712 8.138705 9.433501 40 H 11.177968 10.251371 12.414350 11.584064 12.609055 41 H 11.279352 9.538828 12.210978 10.617263 11.916993 42 H 9.234861 8.499290 10.332003 9.678221 10.541587 43 H 2.931109 4.328758 4.269838 5.331668 5.315668 44 H 9.571877 8.035543 10.250506 8.827138 9.914848 45 H 1.084825 3.408272 2.133274 3.877524 3.395174 46 H 3.396623 1.083331 3.877344 2.150213 3.405000 47 H 2.149596 3.878632 1.084557 3.411643 2.160243 48 H 3.877485 2.150223 3.411740 1.084692 2.158942 31 32 33 34 35 31 C 0.000000 32 H 9.820999 0.000000 33 H 8.349192 3.248751 0.000000 34 H 10.007931 2.632420 1.779390 0.000000 35 H 8.311079 3.063582 4.272572 4.772427 0.000000 36 H 10.039822 2.505379 4.727616 4.554813 1.776144 37 H 9.107741 2.482885 4.860394 4.911135 1.774469 38 H 8.699038 4.051473 2.617593 3.470369 3.505076 39 H 10.580323 4.350459 4.533864 4.566660 3.615126 40 H 13.968361 4.477097 6.178447 4.676316 6.425280 41 H 13.061185 5.831394 6.617384 6.108289 5.608353 42 H 11.803244 4.959953 3.605987 2.564516 6.871178 43 H 6.653903 5.165830 4.715718 5.475250 5.934878 44 H 10.871950 7.022158 4.772287 5.205963 7.157916 45 H 4.591041 6.866718 5.962939 7.162518 6.717828 46 H 4.608320 5.584062 4.433140 5.990733 3.880255 47 H 2.679353 8.980566 7.737202 9.184025 8.220385 48 H 2.681396 8.063137 6.651059 8.324902 6.138070 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 4.012633 4.839934 0.000000 39 H 3.241213 4.779415 2.412643 0.000000 40 H 4.910760 6.104711 6.104643 4.956623 0.000000 41 H 4.574891 6.340649 4.794072 2.504658 4.302529 42 H 6.455114 7.230922 4.507797 5.298674 4.788878 43 H 6.828632 5.589638 6.715358 8.408948 9.382934 44 H 7.340733 8.388160 3.675890 4.681065 7.343107 45 H 8.021385 6.742212 7.502493 9.379177 11.221153 46 H 5.576294 4.996295 4.330439 6.046804 9.490746 47 H 9.762540 8.555871 8.843550 10.810120 13.320298 48 H 7.894196 7.276025 6.394020 8.105570 11.920812 41 42 43 44 45 41 H 0.000000 42 H 6.195571 0.000000 43 H 10.543191 7.721192 0.000000 44 H 5.905771 4.172058 9.321782 0.000000 45 H 11.721273 9.303746 2.270988 10.072681 0.000000 46 H 8.518542 7.930654 4.797326 7.281576 4.300310 47 H 13.263083 11.155172 4.720641 11.182594 2.456956 48 H 10.555297 10.060670 6.352745 8.767984 4.962180 46 47 48 46 H 0.000000 47 H 4.961898 0.000000 48 H 2.483359 4.306749 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2672553 0.0625513 0.0590902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.6360205639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.006151 -0.007968 -0.006077 Rot= 1.000000 0.000475 0.000111 -0.000485 Ang= 0.08 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 4.00D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3461 3168. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1632 728. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43327301 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000028289 -0.000007071 -0.000091926 2 9 -0.000270329 0.000797893 0.000039008 3 9 -0.000373071 -0.000070169 -0.000086480 4 8 0.000083424 -0.001225349 0.000103287 5 7 -0.000301621 0.000247889 0.000115497 6 7 0.000377277 0.000222307 -0.000177140 7 7 -0.000255572 0.000129894 -0.000247106 8 7 -0.000396175 0.000700197 0.000059486 9 7 0.000056103 0.000012088 -0.000038122 10 6 0.000112534 -0.000648887 -0.000360895 11 6 -0.000034217 0.000144167 0.000253465 12 6 0.000299306 -0.000362062 -0.000419851 13 6 -0.000033021 0.000034837 -0.000092831 14 6 0.000092139 0.000236586 0.000025024 15 6 -0.000133580 0.000007338 0.000059751 16 6 0.000067111 -0.000017994 0.000379909 17 6 0.000091326 0.000316207 0.000358747 18 6 -0.000130257 -0.000118192 -0.000217333 19 6 -0.000214724 -0.000018443 -0.000085913 20 6 -0.000261951 0.000034555 -0.000059984 21 6 0.000359686 -0.000059375 -0.000644658 22 6 -0.000096571 0.000003155 0.000115272 23 6 0.000590289 0.000124836 0.000145001 24 6 -0.000153485 0.000035629 -0.000135107 25 6 -0.000260842 -0.000441912 0.000852163 26 6 -0.000035989 -0.000008411 0.000019586 27 6 -0.000081013 -0.000158406 0.000353637 28 6 0.000110037 0.000055248 -0.000102929 29 6 0.000132593 0.000063415 -0.000102776 30 6 -0.000040845 -0.000040652 0.000087467 31 6 -0.000013279 0.000009656 0.000019173 32 1 0.000484694 0.000013159 -0.000393993 33 1 -0.000002242 0.000017648 0.000205597 34 1 -0.000396990 -0.000275224 0.000275739 35 1 0.000030964 -0.000026251 -0.000160649 36 1 0.000042385 -0.000005539 -0.000024606 37 1 0.000048426 -0.000002672 -0.000014950 38 1 0.000717833 0.000591235 0.000171551 39 1 -0.000167368 -0.000349572 -0.000191430 40 1 0.000027914 -0.000036225 -0.000012640 41 1 0.000051965 0.000001636 0.000022023 42 1 -0.000005644 0.000105915 -0.000029384 43 1 -0.000074476 0.000010417 0.000013670 44 1 -0.000019730 -0.000057041 0.000064688 45 1 0.000017583 0.000017624 -0.000038479 46 1 -0.000035027 0.000016530 -0.000041710 47 1 -0.000024089 -0.000000124 -0.000017499 48 1 -0.000009770 -0.000020491 0.000048650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225349 RMS 0.000255876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001604522 RMS 0.000324513 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= 1.04D-04 DEPred=-7.87D-05 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.82D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00230 0.00242 0.00613 0.00683 Eigenvalues --- 0.00955 0.01105 0.01142 0.01329 0.01567 Eigenvalues --- 0.01575 0.01654 0.01655 0.01680 0.01734 Eigenvalues --- 0.01901 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02112 0.02113 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02170 0.02176 0.02189 0.02196 Eigenvalues --- 0.02226 0.02227 0.02239 0.02304 0.02417 Eigenvalues --- 0.02446 0.02476 0.02503 0.03629 0.04549 Eigenvalues --- 0.04786 0.04990 0.05406 0.05521 0.05608 Eigenvalues --- 0.05732 0.06344 0.06895 0.09311 0.12705 Eigenvalues --- 0.14945 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 0.16924 Eigenvalues --- 0.16955 0.18262 0.18575 0.21529 0.22043 Eigenvalues --- 0.22365 0.22650 0.23214 0.23566 0.23678 Eigenvalues --- 0.23916 0.24037 0.24568 0.24654 0.24990 Eigenvalues --- 0.24996 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25712 0.26404 0.27194 0.28209 Eigenvalues --- 0.28328 0.28547 0.31186 0.32096 0.34303 Eigenvalues --- 0.34418 0.34490 0.34577 0.34774 0.34969 Eigenvalues --- 0.35234 0.35366 0.35427 0.35439 0.35533 Eigenvalues --- 0.35549 0.35602 0.35641 0.35866 0.35881 Eigenvalues --- 0.36018 0.37537 0.40497 0.41090 0.41841 Eigenvalues --- 0.42304 0.42596 0.43143 0.44542 0.44735 Eigenvalues --- 0.46035 0.46106 0.46470 0.46675 0.46711 Eigenvalues --- 0.47091 0.47557 0.47626 0.48111 0.50219 Eigenvalues --- 0.51810 0.51962 0.53610 0.54849 0.56629 Eigenvalues --- 0.59922 0.64767 1.25256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.25848397D-04. DidBck=T Rises=T En-DIIS coefs: 0.40165 0.59835 Iteration 1 RMS(Cart)= 0.03950251 RMS(Int)= 0.00054974 Iteration 2 RMS(Cart)= 0.00092969 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34387 -0.00012 0.00073 -0.00136 -0.00064 3.34323 R2 3.26151 -0.00014 0.00072 -0.00136 -0.00064 3.26087 R3 2.57663 -0.00020 0.00058 -0.00109 -0.00052 2.57611 R4 2.54464 0.00039 -0.00117 0.00220 0.00103 2.54567 R5 2.67026 -0.00005 -0.00148 0.00250 0.00102 2.67128 R6 1.84806 0.00044 -0.00004 0.00031 0.00027 1.84833 R7 2.57451 -0.00017 -0.00076 0.00122 0.00046 2.57497 R8 2.75256 0.00091 -0.00034 0.00128 0.00094 2.75350 R9 2.54888 0.00009 0.00109 -0.00180 -0.00072 2.54817 R10 2.45260 0.00024 -0.00090 0.00165 0.00075 2.45334 R11 2.61637 -0.00020 -0.00089 0.00140 0.00051 2.61688 R12 2.50831 0.00021 0.00041 -0.00061 -0.00019 2.50811 R13 2.50534 -0.00005 -0.00157 0.00265 0.00108 2.50643 R14 2.56732 -0.00040 -0.00078 0.00111 0.00033 2.56765 R15 2.19954 0.00007 -0.00024 0.00043 0.00019 2.19973 R16 2.97361 -0.00030 -0.00069 0.00084 0.00015 2.97376 R17 2.93978 0.00008 -0.00041 0.00079 0.00038 2.94016 R18 2.91510 0.00025 -0.00009 0.00041 0.00032 2.91542 R19 2.90991 0.00002 -0.00028 0.00050 0.00022 2.91013 R20 2.85730 -0.00018 -0.00059 0.00084 0.00025 2.85755 R21 2.06693 -0.00057 0.00046 -0.00127 -0.00081 2.06612 R22 2.06337 0.00003 0.00017 -0.00027 -0.00010 2.06327 R23 2.05822 0.00049 0.00041 -0.00029 0.00012 2.05833 R24 2.64136 0.00024 -0.00020 0.00050 0.00030 2.64166 R25 2.64691 0.00000 -0.00033 0.00057 0.00024 2.64716 R26 2.06050 0.00012 -0.00004 0.00017 0.00013 2.06063 R27 2.06495 -0.00003 0.00009 -0.00018 -0.00009 2.06486 R28 2.06610 0.00002 0.00013 -0.00021 -0.00008 2.06602 R29 2.62192 0.00009 0.00001 0.00005 0.00005 2.62197 R30 2.63505 0.00010 -0.00009 0.00022 0.00012 2.63517 R31 2.04694 -0.00009 0.00010 -0.00024 -0.00014 2.04679 R32 2.59759 0.00014 0.00016 -0.00019 -0.00003 2.59756 R33 2.78634 -0.00010 -0.00021 0.00027 0.00007 2.78640 R34 2.62681 -0.00014 0.00003 -0.00014 -0.00011 2.62670 R35 2.04658 -0.00001 -0.00007 0.00011 0.00004 2.04662 R36 2.62502 -0.00013 -0.00000 -0.00008 -0.00009 2.62493 R37 2.04827 -0.00004 -0.00005 0.00006 0.00001 2.04828 R38 2.04260 -0.00006 0.00014 -0.00028 -0.00014 2.04246 R39 2.04068 -0.00004 -0.00010 0.00013 0.00004 2.04072 R40 2.65767 0.00005 -0.00059 0.00104 0.00045 2.65812 R41 2.65780 -0.00025 -0.00073 0.00109 0.00036 2.65816 R42 2.04298 -0.00008 -0.00015 0.00019 0.00004 2.04302 R43 2.62222 0.00011 0.00014 -0.00017 -0.00003 2.62219 R44 2.05002 -0.00004 0.00030 -0.00056 -0.00025 2.04977 R45 2.62405 0.00014 0.00024 -0.00033 -0.00009 2.62396 R46 2.04720 0.00005 0.00032 -0.00051 -0.00019 2.04701 R47 2.65738 -0.00010 -0.00054 0.00086 0.00032 2.65770 R48 2.04952 -0.00003 0.00009 -0.00017 -0.00009 2.04943 R49 2.65515 -0.00003 -0.00035 0.00058 0.00023 2.65538 R50 2.04977 -0.00005 0.00006 -0.00014 -0.00008 2.04969 R51 2.70667 0.00005 0.00059 -0.00097 -0.00038 2.70628 A1 1.55577 -0.00004 -0.00093 0.00154 0.00061 1.55638 A2 1.87957 0.00054 0.00046 0.00019 0.00065 1.88023 A3 2.09862 0.00110 0.00020 0.00093 0.00113 2.09975 A4 1.90573 -0.00038 -0.00047 0.00035 -0.00012 1.90561 A5 2.27849 -0.00072 0.00023 -0.00123 -0.00100 2.27749 A6 1.96537 -0.00018 0.00024 -0.00060 -0.00036 1.96501 A7 1.79249 -0.00018 -0.00135 0.00209 0.00074 1.79323 A8 1.79388 -0.00070 -0.00184 0.00224 0.00040 1.79427 A9 1.87298 -0.00141 -0.00162 0.00011 -0.00152 1.87147 A10 1.90366 0.00096 0.00026 0.00120 0.00146 1.90512 A11 1.92997 0.00060 0.00114 -0.00007 0.00107 1.93104 A12 1.91949 0.00027 -0.00003 -0.00012 -0.00015 1.91934 A13 1.90615 0.00120 0.00053 0.00115 0.00168 1.90783 A14 1.93076 -0.00160 -0.00032 -0.00219 -0.00251 1.92825 A15 1.94316 -0.00013 -0.00119 0.00155 0.00036 1.94352 A16 1.97800 -0.00012 -0.00153 0.00200 0.00047 1.97848 A17 1.85135 0.00023 0.00097 -0.00045 0.00052 1.85187 A18 1.91771 0.00004 -0.00067 0.00066 0.00000 1.91771 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2.14367 A56 2.21000 -0.00042 -0.00114 0.00138 0.00023 2.21023 A57 1.92780 0.00002 0.00040 -0.00067 -0.00027 1.92753 A58 2.10575 -0.00007 0.00007 -0.00024 -0.00017 2.10558 A59 2.24962 0.00005 -0.00047 0.00091 0.00044 2.25006 A60 2.06975 -0.00004 0.00027 -0.00050 -0.00023 2.06952 A61 2.08574 -0.00003 0.00047 -0.00083 -0.00036 2.08538 A62 2.12769 0.00008 -0.00074 0.00133 0.00059 2.12828 A63 2.12609 0.00016 0.00136 -0.00214 -0.00078 2.12531 A64 2.08686 -0.00011 -0.00121 0.00193 0.00073 2.08759 A65 2.07024 -0.00005 -0.00016 0.00021 0.00005 2.07029 A66 2.00318 0.00060 0.00218 -0.00299 -0.00081 2.00237 A67 2.12362 -0.00029 -0.00081 0.00105 0.00024 2.12385 A68 2.15637 -0.00032 -0.00137 0.00194 0.00057 2.15695 A69 2.11106 0.00003 0.00014 -0.00020 -0.00006 2.11100 A70 2.09936 0.00000 -0.00045 0.00079 0.00034 2.09969 A71 2.07274 -0.00003 0.00031 -0.00058 -0.00027 2.07247 A72 2.10957 0.00005 -0.00042 0.00078 0.00036 2.10993 A73 2.07255 -0.00001 -0.00121 0.00208 0.00087 2.07342 A74 2.10106 -0.00005 0.00164 -0.00287 -0.00123 2.09983 A75 2.09361 -0.00000 0.00062 -0.00105 -0.00044 2.09317 A76 2.09979 0.00000 0.00064 -0.00110 -0.00046 2.09934 A77 2.08978 0.00000 -0.00126 0.00216 0.00089 2.09067 A78 2.09476 0.00001 0.00112 -0.00192 -0.00079 2.09397 A79 2.09921 -0.00001 0.00015 -0.00027 -0.00012 2.09909 A80 2.08921 0.00001 -0.00127 0.00219 0.00092 2.09013 A81 2.08712 -0.00003 -0.00130 0.00219 0.00089 2.08800 A82 2.09641 0.00003 0.00045 -0.00074 -0.00029 2.09612 A83 2.09966 0.00001 0.00085 -0.00145 -0.00060 2.09906 A84 3.14022 0.00002 0.00002 0.00029 0.00031 3.14053 A85 3.14077 0.00002 0.00024 -0.00004 0.00020 3.14097 D1 0.00613 0.00001 -0.00002 0.00030 0.00029 0.00641 D2 3.11541 0.00002 0.00270 -0.00417 -0.00147 3.11394 D3 -0.00333 -0.00004 -0.00060 0.00042 -0.00018 -0.00351 D4 3.13347 -0.00002 -0.00023 0.00007 -0.00015 3.13332 D5 -2.78507 0.00076 0.00861 -0.00512 0.00349 -2.78159 D6 -0.70626 0.00080 0.00779 -0.00455 0.00324 -0.70302 D7 1.42066 -0.00018 0.00830 -0.00654 0.00176 1.42242 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0.01603 0.00403 0.02006 -0.98106 D45 -0.99471 0.00076 0.01772 0.00527 0.02299 -0.97172 D46 -3.07743 0.00011 0.01606 0.00415 0.02021 -3.05722 D47 1.10600 0.00027 0.01646 0.00398 0.02044 1.12644 D48 -3.13662 0.00044 0.03362 0.02481 0.05843 -3.07819 D49 0.01523 0.00015 0.03313 0.01941 0.05254 0.06776 D50 1.08931 0.00107 0.03460 0.02402 0.05862 1.14793 D51 -2.04203 0.00078 0.03411 0.01862 0.05273 -1.98930 D52 -1.02572 0.00097 0.03449 0.02482 0.05931 -0.96641 D53 2.12613 0.00068 0.03401 0.01941 0.05342 2.17954 D54 1.12908 -0.00016 -0.00377 0.00378 0.00001 1.12910 D55 -0.97457 -0.00016 -0.00317 0.00276 -0.00041 -0.97498 D56 -3.06324 -0.00016 -0.00409 0.00433 0.00024 -3.06300 D57 -1.07690 0.00006 -0.00041 -0.00047 -0.00087 -1.07777 D58 3.10263 0.00006 0.00020 -0.00149 -0.00129 3.10134 D59 1.01396 0.00006 -0.00073 0.00009 -0.00065 1.01332 D60 -3.11974 0.00006 -0.00205 0.00229 0.00024 -3.11950 D61 1.05979 0.00006 -0.00145 0.00127 -0.00018 1.05960 D62 -1.02888 0.00006 -0.00238 0.00284 0.00046 -1.02842 D63 1.96693 0.00013 -0.00073 0.00159 0.00086 1.96779 D64 -1.21126 0.00014 0.00237 -0.00352 -0.00115 -1.21241 D65 -2.13010 -0.00010 -0.00395 0.00565 0.00169 -2.12841 D66 0.97489 -0.00009 -0.00086 0.00054 -0.00032 0.97457 D67 -0.06930 -0.00007 -0.00150 0.00174 0.00024 -0.06906 D68 3.03570 -0.00006 0.00159 -0.00337 -0.00177 3.03392 D69 0.00057 0.00034 0.00217 -0.00053 0.00164 0.00221 D70 -3.13758 -0.00012 0.00013 -0.00308 -0.00295 -3.14052 D71 3.13234 0.00063 0.00263 0.00466 0.00729 3.13963 D72 -0.00580 0.00016 0.00060 0.00210 0.00270 -0.00310 D73 3.13735 0.00009 -0.00031 0.00294 0.00263 3.13998 D74 0.00166 0.00031 0.00116 0.00355 0.00472 0.00638 D75 0.00533 -0.00018 -0.00077 -0.00210 -0.00287 0.00246 D76 -3.13036 0.00004 0.00070 -0.00149 -0.00078 -3.13114 D77 -3.13598 -0.00050 -0.00212 -0.00318 -0.00530 -3.14128 D78 0.00530 -0.00040 -0.00174 -0.00241 -0.00415 0.00115 D79 0.00224 -0.00004 -0.00013 -0.00068 -0.00081 0.00143 D80 -3.13967 0.00006 0.00025 0.00009 0.00034 -3.13933 D81 -0.00144 0.00008 0.00048 0.00072 0.00120 -0.00024 D82 3.14065 0.00010 0.00046 0.00094 0.00139 -3.14115 D83 3.13411 -0.00014 -0.00104 0.00012 -0.00092 3.13319 D84 -0.00699 -0.00012 -0.00106 0.00033 -0.00072 -0.00771 D85 0.00020 0.00005 0.00109 -0.00104 0.00005 0.00025 D86 -3.13610 0.00003 0.00068 -0.00066 0.00002 -3.13608 D87 3.13762 0.00002 0.00010 0.00006 0.00016 3.13779 D88 0.00132 -0.00000 -0.00031 0.00045 0.00014 0.00145 D89 -3.04616 -0.00002 0.00018 -0.00078 -0.00060 -3.04676 D90 0.09667 -0.00003 0.00019 -0.00090 -0.00072 0.09595 D91 0.09977 0.00001 0.00121 -0.00193 -0.00072 0.09905 D92 -3.04059 0.00000 0.00121 -0.00204 -0.00083 -3.04142 D93 -3.14156 0.00000 -0.00018 0.00040 0.00022 -3.14133 D94 0.00209 -0.00007 -0.00020 -0.00085 -0.00106 0.00103 D95 0.00035 -0.00009 -0.00056 -0.00038 -0.00094 -0.00058 D96 -3.13919 -0.00017 -0.00058 -0.00163 -0.00221 -3.14140 D97 3.14120 -0.00002 0.00001 -0.00044 -0.00042 3.14078 D98 -0.00246 0.00005 0.00004 0.00083 0.00086 -0.00159 D99 -0.00088 -0.00005 0.00003 -0.00065 -0.00062 -0.00149 D100 3.13865 0.00003 0.00006 0.00062 0.00067 3.13932 D101 -3.13581 -0.00001 0.00012 -0.00031 -0.00020 -3.13601 D102 0.01319 -0.00001 0.00048 -0.00089 -0.00042 0.01277 D103 0.00456 -0.00000 0.00011 -0.00019 -0.00009 0.00447 D104 -3.12962 0.00000 0.00047 -0.00077 -0.00031 -3.12993 D105 3.13663 0.00001 -0.00020 0.00046 0.00026 3.13689 D106 -0.00298 0.00001 -0.00026 0.00056 0.00030 -0.00268 D107 -0.00376 0.00000 -0.00020 0.00034 0.00015 -0.00362 D108 3.13981 0.00000 -0.00026 0.00045 0.00019 3.14000 D109 -0.00227 0.00000 0.00005 -0.00008 -0.00003 -0.00231 D110 -3.14039 0.00000 0.00017 -0.00026 -0.00008 -3.14048 D111 3.13202 -0.00000 -0.00031 0.00049 0.00019 3.13221 D112 -0.00610 0.00000 -0.00019 0.00032 0.00013 -0.00596 D113 0.00069 -0.00000 0.00013 -0.00021 -0.00009 0.00061 D114 -3.13974 -0.00000 -0.00003 0.00001 -0.00002 -3.13975 D115 3.14028 0.00000 0.00019 -0.00032 -0.00013 3.14015 D116 -0.00015 -0.00000 0.00003 -0.00009 -0.00006 -0.00021 D117 -0.00088 0.00000 -0.00012 0.00022 0.00009 -0.00079 D118 -3.14127 0.00000 0.00009 -0.00009 0.00000 -3.14127 D119 3.13726 -0.00000 -0.00024 0.00038 0.00014 3.13740 D120 -0.00313 0.00000 -0.00003 0.00008 0.00005 -0.00308 D121 0.00167 -0.00000 0.00003 -0.00007 -0.00003 0.00163 D122 -3.14113 -0.00000 -0.00018 0.00024 0.00006 -3.14108 D123 -3.14108 0.00000 0.00019 -0.00029 -0.00010 -3.14119 D124 -0.00070 -0.00000 -0.00002 0.00001 -0.00001 -0.00071 Item Value Threshold Converged? Maximum Force 0.001605 0.000002 NO RMS Force 0.000325 0.000001 NO Maximum Displacement 0.258414 0.000006 NO RMS Displacement 0.039622 0.000004 NO Predicted change in Energy=-1.666242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763772 -1.789992 2.581390 2 9 0 -3.589449 -1.064699 1.762027 3 9 0 -7.043649 -1.123890 -1.420291 4 8 0 -0.875466 0.261975 -1.281860 5 7 0 -2.114512 2.063769 0.707091 6 7 0 1.548919 -1.027686 0.249745 7 7 0 -1.783399 2.775803 -0.406505 8 7 0 -3.458372 3.803413 0.713728 9 7 0 8.649560 1.027859 -1.659729 10 6 0 -1.567210 -0.219940 -0.147200 11 6 0 -0.893848 -1.580938 0.265883 12 6 0 -1.432499 0.812108 1.009280 13 6 0 -3.053281 -0.466411 -0.480356 14 6 0 -0.818469 -2.553677 -0.925593 15 6 0 0.478515 -1.409584 0.877320 16 6 0 -3.990648 -0.874117 0.473199 17 6 0 -3.534591 -0.292463 -1.784336 18 6 0 2.664593 -0.999431 1.069580 19 6 0 -5.330269 -1.101894 0.192737 20 6 0 -4.871041 -0.508775 -2.118500 21 6 0 -3.115014 2.694292 1.354935 22 6 0 2.426692 -1.381387 2.368407 23 6 0 -5.748129 -0.910369 -1.119047 24 6 0 3.956955 -0.574335 0.501031 25 6 0 -2.621161 3.804007 -0.356438 26 6 0 5.148345 -0.630083 1.246718 27 6 0 4.011349 -0.097320 -0.821134 28 6 0 6.354332 -0.219432 0.696805 29 6 0 5.213078 0.315122 -1.381299 30 6 0 6.396183 0.258266 -0.625312 31 6 0 7.638938 0.682648 -1.196611 32 1 0 -1.537229 -2.016423 1.035177 33 1 0 -0.372797 1.027411 1.160210 34 1 0 -1.856916 0.425347 1.934858 35 1 0 -0.163476 -2.152780 -1.699753 36 1 0 -1.810429 -2.719303 -1.352826 37 1 0 -0.421434 -3.517399 -0.595616 38 1 0 -1.044838 1.223021 -1.348002 39 1 0 -2.828829 0.013561 -2.546827 40 1 0 -6.017588 -1.415258 0.968839 41 1 0 -5.232151 -0.371386 -3.131203 42 1 0 -3.546969 2.319482 2.272055 43 1 0 3.118270 -1.440396 3.195708 44 1 0 -2.619507 4.575307 -1.114009 45 1 0 5.139666 -1.003440 2.265093 46 1 0 3.095831 -0.054559 -1.398535 47 1 0 7.266619 -0.268049 1.281215 48 1 0 5.243148 0.682842 -2.401268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.488646 0.000000 3 F 8.798464 4.697036 0.000000 4 O 4.671442 4.288475 6.323470 0.000000 5 N 5.162266 3.616026 6.243662 2.955947 0.000000 6 N 2.575682 5.356417 8.753885 3.144309 4.815286 7 N 6.021801 4.765900 6.626129 2.812458 1.362616 8 N 7.252645 4.981428 6.456512 4.816177 2.198265 9 N 9.386854 12.879463 15.841848 9.563236 11.069787 10 C 3.917109 2.906582 5.694671 1.413579 2.498935 11 C 2.855343 3.125894 6.393131 2.406693 3.868924 12 C 3.750475 2.956597 6.413728 2.421210 1.457091 13 C 5.069127 2.381954 4.151963 2.432249 2.948411 14 C 3.922452 4.137473 6.406394 2.838674 5.066181 15 C 1.769163 4.177318 7.870425 3.047857 4.337850 16 C 5.280891 1.363217 3.601181 3.751706 3.493675 17 C 6.306987 3.629883 3.624540 2.762396 3.711558 18 C 2.554149 6.292598 10.023219 4.433107 5.688096 19 C 6.581525 2.344037 2.353299 4.886701 4.541704 20 C 7.448598 4.124321 2.363491 4.154352 4.711730 21 C 6.054584 3.810620 6.141218 4.228999 1.348431 22 C 1.725578 6.054910 10.203327 5.189348 5.937306 23 C 7.541341 3.603374 1.347112 5.014354 5.038199 24 C 4.000267 7.666732 11.180643 5.218276 6.623048 25 C 7.168085 5.397201 6.706292 4.055841 2.101479 26 C 4.727707 8.763759 12.490056 6.593615 7.765122 27 C 4.998907 8.085831 11.118714 4.921617 6.673226 28 C 6.105136 10.036332 13.594338 7.511115 8.771227 29 C 6.319077 9.448221 12.340973 6.089587 7.817461 30 C 6.797232 10.351931 13.534084 7.301229 8.801538 31 C 8.225275 11.742378 14.794998 8.525215 10.033013 32 H 2.781484 2.376068 6.094801 3.316276 4.133868 33 H 3.353999 3.884065 7.469092 2.608117 2.076758 34 H 3.491953 2.291676 6.368623 3.367077 2.063539 35 H 4.395406 4.990505 6.962291 2.551980 5.232468 36 H 4.792513 3.950308 5.471425 3.125253 5.216655 37 H 3.805525 4.648714 7.089620 3.867912 5.976035 38 H 5.271570 4.623958 6.441968 0.978096 2.464643 39 H 6.515996 4.506375 4.508612 2.340402 3.911724 40 H 6.980515 2.578352 2.616416 5.858343 5.235088 41 H 8.402218 5.207961 2.602884 4.775136 5.512001 42 H 5.963720 3.422661 6.141416 4.899039 2.136922 43 H 2.458305 6.869504 11.165671 6.236714 6.771587 44 H 8.100592 6.404845 7.221335 4.655609 3.143127 45 H 4.457259 8.743813 12.729089 7.096756 8.028588 46 H 4.928492 7.463411 10.195734 3.985599 6.005717 47 H 6.803953 10.895873 14.588158 8.552416 9.683625 48 H 7.141890 9.919763 12.457607 6.234391 8.105800 6 7 8 9 10 6 N 0.000000 7 N 5.099170 0.000000 8 N 6.973361 2.261955 0.000000 9 N 7.634818 10.652348 12.646700 0.000000 10 C 3.243498 3.014706 4.528252 10.403227 0.000000 11 C 2.504688 4.497176 5.980684 10.079208 1.573648 12 C 3.584772 2.446155 3.624834 10.431590 1.555865 13 C 4.693434 3.482815 4.452115 11.856654 1.542773 14 C 3.051982 5.440946 7.075949 10.149381 2.571543 15 C 1.298254 4.927670 6.534614 8.896276 2.578737 16 C 5.546199 4.355197 4.713858 12.959235 2.585710 17 C 5.524501 3.792011 4.798159 12.256113 2.560481 18 C 1.384795 6.017961 7.790035 6.883231 4.471724 19 C 6.879825 5.289225 5.276122 14.261946 3.879950 20 C 6.862488 4.822126 5.349029 13.615372 3.858076 21 C 6.068512 2.209641 1.326345 12.258483 3.625584 22 C 2.320413 6.535077 8.015865 7.794513 4.860914 23 C 7.425245 5.460280 5.551738 14.537624 4.347559 24 C 2.463191 6.708108 8.613768 5.408923 5.573347 25 C 6.411106 1.327236 1.358742 11.680527 4.164942 26 C 3.756049 7.898245 9.696161 4.843007 6.870945 27 C 2.841816 6.481193 8.565527 4.845851 5.620457 28 C 4.893376 8.741362 10.605317 3.518104 7.966377 29 C 4.229597 7.480365 9.578693 3.520643 6.912423 30 C 5.090713 8.561042 10.558095 2.596151 7.992052 31 C 6.488876 9.684317 11.684984 1.164048 9.309623 32 H 3.334489 5.010437 6.137151 10.968174 2.150875 33 H 2.957256 2.738844 4.174483 9.452777 2.166062 34 H 4.068245 3.318437 3.932830 11.120706 2.198929 35 H 2.828193 5.346734 7.222013 9.369507 2.848993 36 H 4.088401 5.576059 7.037910 11.115160 2.785588 37 H 3.285666 6.441669 8.033160 10.201697 3.519533 38 H 3.787618 1.960363 4.090758 9.701372 1.948573 39 H 5.298084 3.647449 5.038901 11.557213 2.721106 40 H 7.610476 6.114321 5.818006 15.099782 4.741328 41 H 7.605554 5.405799 5.946320 14.029434 4.728531 42 H 6.423500 3.239304 2.153668 12.879540 4.027518 43 H 3.363315 7.401259 8.769834 7.762907 5.883729 44 H 7.115415 2.106622 2.154098 11.826837 5.003643 45 H 4.117727 8.327601 9.971902 5.643559 7.170439 46 H 2.461044 5.727300 7.893236 5.664253 4.830852 47 H 5.859442 9.696198 11.485830 3.498722 8.948699 48 H 4.858096 7.598153 9.754876 3.503221 7.230270 11 12 13 14 15 11 C 0.000000 12 C 2.563094 0.000000 13 C 2.542084 2.545694 0.000000 14 C 1.539973 3.930556 3.090194 0.000000 15 C 1.512150 2.933480 3.899544 2.498322 0.000000 16 C 3.183198 3.110444 1.397909 3.852306 4.519232 17 C 3.582888 3.666491 1.400815 3.637010 4.943419 18 C 3.694128 4.480120 5.948151 4.304430 2.232516 19 C 4.462809 4.418456 2.457960 4.869771 5.857072 20 C 4.759504 4.832319 2.447358 4.693398 6.197108 21 C 4.939352 2.548127 3.655427 6.165720 5.475707 22 C 3.935278 4.642413 6.243615 4.770300 2.453472 23 C 5.092321 5.110906 2.804858 5.199945 6.557880 24 C 4.959721 5.588091 7.079419 5.362623 3.597052 25 C 5.689334 3.497079 4.294014 6.632780 6.189643 26 C 6.194696 6.741202 8.383092 6.634909 4.748830 27 C 5.238672 5.814891 7.082468 5.419570 4.133727 28 C 7.387524 7.861073 9.484192 7.715565 5.997856 29 C 6.603241 7.079940 8.351956 6.694567 5.521961 30 C 7.571093 8.016664 9.478320 7.749090 6.329173 31 C 8.948248 9.336685 10.777611 9.059524 7.742757 32 H 1.093344 2.830588 2.645334 2.156357 2.111018 33 H 2.806207 1.091835 3.479648 4.168139 2.596864 34 H 2.781754 1.089223 2.838975 4.258536 3.152712 35 H 2.173516 4.211869 3.561144 1.090440 2.757862 36 H 2.180874 4.265353 2.716874 1.092677 3.453719 37 H 2.171460 4.726793 4.030934 1.093290 2.724396 38 H 3.238766 2.424028 2.764206 3.806982 3.768723 39 H 3.768012 3.902988 2.133320 3.641518 4.968768 40 H 5.174390 5.097630 3.433306 5.649399 6.496750 41 H 5.641283 5.742962 3.432710 5.395155 7.053922 42 H 5.126114 2.887518 3.947238 6.435630 5.661779 43 H 4.969982 5.528449 7.249147 5.807102 3.513428 44 H 6.540745 4.480961 5.099863 7.355382 7.027237 45 H 6.382290 6.933010 8.657382 6.934196 4.880286 46 H 4.584501 5.201390 6.230911 4.668084 3.723701 47 H 8.327532 8.770139 10.471046 8.686929 6.895258 48 H 7.064071 7.497520 8.593103 7.028220 6.150538 16 17 18 19 20 16 C 0.000000 17 C 2.375453 0.000000 18 C 6.683084 6.861088 0.000000 19 C 1.387488 2.790780 8.043455 0.000000 20 C 2.761426 1.394473 8.196974 2.429918 0.000000 21 C 3.778590 4.353363 6.865047 4.546326 5.040637 22 C 6.710543 7.346286 1.374568 8.061147 8.611079 23 C 2.371772 2.392523 8.693211 1.389988 1.389053 24 C 7.953304 7.837450 1.474502 9.307303 9.208678 25 C 4.944557 4.433318 7.283250 5.631050 5.173674 26 C 9.174915 9.202969 2.517303 10.542050 10.570122 27 C 8.143136 7.609668 2.490453 9.450022 8.986061 28 C 10.368087 10.195695 3.789661 11.728714 11.576643 29 C 9.463721 8.778001 3.772218 10.753961 10.144541 30 C 10.505964 10.013337 4.287100 11.833381 11.391589 31 C 11.851542 11.231385 5.719188 13.164923 12.600354 32 H 2.764046 3.861495 4.323282 3.991644 4.830423 33 H 4.144471 4.517671 3.652676 5.481465 5.774426 34 H 2.894454 4.142734 4.818998 4.175120 5.136851 35 H 4.583007 3.851279 4.122790 5.601931 5.003925 36 H 3.390049 3.008070 5.371390 4.170618 3.852277 37 H 4.568216 4.637350 4.317013 5.527461 5.583010 38 H 4.048773 2.947193 4.954178 5.113122 4.269966 39 H 3.355347 1.083117 6.654491 3.873842 2.151029 40 H 2.155685 3.873747 8.692717 1.083023 3.415837 41 H 3.845229 2.168407 8.966582 3.404680 1.083902 42 H 3.692128 4.824595 7.144553 4.382867 5.387873 43 H 7.633442 8.389228 2.218263 8.972749 9.640426 44 H 5.839134 4.998190 7.985455 6.425451 5.650336 45 H 9.305388 9.599275 2.748681 10.673513 10.939599 46 H 7.375178 6.645896 2.677749 8.638762 8.012222 47 H 11.302489 11.227837 4.664584 12.671293 12.607093 48 H 9.795390 8.853277 4.639588 11.032284 10.188067 21 22 23 24 25 21 C 0.000000 22 C 6.953329 0.000000 23 C 5.103672 8.900106 0.000000 24 C 7.837462 2.545610 9.845112 0.000000 25 C 2.098608 7.732652 5.708314 7.948379 0.000000 26 C 8.907653 3.038098 11.153858 1.406615 9.088260 27 C 7.956973 3.785913 9.797816 1.406635 7.708857 28 C 9.929322 4.423884 12.257417 2.431399 9.892262 29 C 9.083200 4.970149 11.032618 2.431490 8.637010 30 C 10.015911 5.235234 12.210397 2.812775 9.693145 31 C 11.234081 6.643576 13.481738 4.244878 10.757248 32 H 4.978202 4.230064 4.857542 5.705348 6.081851 33 H 3.214990 3.885767 6.151763 4.663353 3.881346 34 H 2.658427 4.669212 5.123672 6.070940 4.153246 35 H 6.444905 4.884049 5.750579 4.930811 6.582402 36 H 6.192004 5.795755 4.339629 6.426538 6.648582 37 H 7.045930 4.632472 5.953509 5.388372 7.648463 38 H 3.708927 5.713681 5.169596 5.627375 3.182685 39 H 4.742570 7.329796 3.378537 7.462033 4.382740 40 H 5.046029 8.559544 2.164899 10.020854 6.366538 41 H 5.831473 9.482810 2.146045 9.883015 5.652477 42 H 1.080823 7.027826 5.174612 8.235265 3.157517 43 H 7.703111 1.079903 9.874769 2.952074 8.547665 44 H 3.143156 8.548307 6.315136 8.507469 1.081120 45 H 9.090728 2.741121 11.401979 2.166760 9.498126 46 H 7.328872 4.049453 8.889665 2.149431 6.975564 47 H 10.796258 5.083936 13.249811 3.414143 10.818120 48 H 9.381570 5.911283 11.179918 3.414399 8.704616 26 27 28 29 30 26 C 0.000000 27 C 2.419217 0.000000 28 C 1.387604 2.794391 0.000000 29 C 2.793577 1.388541 2.430376 0.000000 30 C 2.418835 2.419137 1.406393 1.405165 0.000000 31 C 3.727757 3.729442 2.459468 2.460484 1.432104 32 H 6.831075 6.157561 8.100643 7.539370 8.418460 33 H 5.765222 4.940798 6.857378 6.178076 7.042640 34 H 7.117664 6.504245 8.329052 7.809856 8.642686 35 H 6.262247 4.735614 7.208547 5.924464 7.070834 36 H 7.716670 6.407072 8.781438 7.651025 8.760346 37 H 6.538594 5.603334 7.645779 6.859536 7.793358 38 H 6.965779 5.252229 7.810866 6.323519 7.538026 39 H 8.856668 7.055377 9.741965 8.131523 9.426185 40 H 11.196954 10.272319 12.432555 11.603672 12.627102 41 H 11.268887 9.531727 12.203415 10.613023 11.911931 42 H 9.239033 8.516861 10.342305 9.700663 10.559812 43 H 2.928545 4.328564 4.267009 5.330953 5.313225 44 H 9.644099 8.117110 10.334330 8.920202 10.007914 45 H 1.084693 3.408658 2.132981 3.878165 3.394875 46 H 3.397264 1.083233 3.877559 2.149348 3.404124 47 H 2.149266 3.878892 1.084512 3.412638 2.160905 48 H 3.878216 2.150071 3.412753 1.084647 2.159577 31 32 33 34 35 31 C 0.000000 32 H 9.821807 0.000000 33 H 8.358311 3.261359 0.000000 34 H 10.002176 2.621806 1.779092 0.000000 35 H 8.316878 3.063598 4.282151 4.767061 0.000000 36 H 10.044311 2.504243 4.734976 4.549708 1.775883 37 H 9.108851 2.481413 4.872431 4.899913 1.774217 38 H 8.701890 4.051665 2.604041 3.474611 3.506645 39 H 10.575675 4.315069 4.560933 4.604311 3.537609 40 H 13.985388 4.520997 6.153610 4.651044 6.475797 41 H 13.058275 5.806661 6.632207 6.139378 5.560025 42 H 11.825201 4.936496 3.602917 2.560807 6.872002 43 H 6.651032 5.164627 4.735069 5.461063 5.936572 44 H 10.972480 7.017210 4.775703 5.205699 7.186261 45 H 4.590495 6.864383 5.977656 7.148611 6.720439 46 H 4.606959 5.589016 4.444009 5.989283 3.887974 47 H 2.679938 8.979147 7.749422 9.173163 8.224639 48 H 2.681605 8.066517 6.658955 8.323412 6.145279 36 37 38 39 40 36 H 0.000000 37 H 1.771901 0.000000 38 H 4.015976 4.840072 0.000000 39 H 3.151400 4.697920 2.466292 0.000000 40 H 4.979041 6.179276 6.087406 4.956774 0.000000 41 H 4.514811 6.282484 4.822398 2.503125 4.303129 42 H 6.445516 7.215378 4.535163 5.390234 4.663755 43 H 6.827652 5.587270 6.713461 8.393968 9.403376 44 H 7.343226 8.401913 3.711086 4.786054 7.195282 45 H 8.021056 6.740139 7.500645 9.364068 11.239848 46 H 5.583397 5.000708 4.333578 6.035297 9.513693 47 H 9.764200 8.554936 8.844003 10.800522 13.337309 48 H 7.901061 7.279415 6.398431 8.100984 11.940009 41 42 43 44 45 41 H 0.000000 42 H 6.267041 0.000000 43 H 10.531007 7.708128 0.000000 44 H 5.946827 4.173052 9.363997 0.000000 45 H 11.708718 9.300510 2.267822 10.136346 0.000000 46 H 8.512215 7.952112 4.798762 7.360823 4.301140 47 H 13.255163 11.162919 4.716829 11.266352 2.456164 48 H 10.553487 10.088840 6.352117 8.867337 4.962779 46 47 48 46 H 0.000000 47 H 4.962067 0.000000 48 H 2.481976 4.308052 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691092 0.0622310 0.0590364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.5602240250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.002580 0.008255 0.001977 Rot= 1.000000 -0.000376 -0.000058 0.000401 Ang= -0.06 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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3425 3153. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2830 2487. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43339324 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000171305 -0.000043461 0.000075575 2 9 -0.000022731 -0.000285177 0.000005555 3 9 -0.000004431 -0.000025392 0.000017432 4 8 0.000026265 -0.000302693 0.000154624 5 7 0.000243317 0.000372220 -0.000478059 6 7 0.000244334 0.000164151 0.000039342 7 7 0.000424281 -0.000698984 -0.000500130 8 7 -0.000548639 0.000389188 0.000366663 9 7 -0.000132188 -0.000048777 0.000058986 10 6 -0.000049897 0.000041086 0.000030665 11 6 -0.000065720 0.000408644 -0.000317932 12 6 0.000387934 -0.000058029 -0.000097388 13 6 -0.000063419 0.000282069 -0.000066045 14 6 0.000037270 0.000093455 0.000056999 15 6 0.000281926 0.000125190 0.000045398 16 6 0.000073594 0.000023674 -0.000042137 17 6 0.000159993 -0.000102535 0.000186433 18 6 -0.000205398 -0.000057870 -0.000372616 19 6 -0.000127754 -0.000012798 -0.000127322 20 6 -0.000119812 -0.000064333 0.000081370 21 6 0.000083090 0.000667525 -0.000854333 22 6 -0.000165062 -0.000008601 0.000080462 23 6 0.000039215 0.000044546 0.000006173 24 6 -0.000069901 0.000051782 -0.000193253 25 6 -0.000152931 -0.000931873 0.001311032 26 6 -0.000132689 0.000064394 -0.000206546 27 6 -0.000146150 -0.000200991 0.000441007 28 6 -0.000121048 0.000072676 -0.000263822 29 6 0.000190038 -0.000048911 0.000261240 30 6 0.000032048 -0.000013424 0.000069997 31 6 0.000340145 0.000114292 -0.000141222 32 1 -0.000321210 -0.000064036 0.000203336 33 1 0.000130808 -0.000058858 -0.000043176 34 1 0.000038565 0.000055014 -0.000054001 35 1 0.000054968 0.000080171 -0.000010360 36 1 0.000022188 -0.000013033 0.000013406 37 1 0.000077140 -0.000028184 -0.000007197 38 1 -0.000073583 -0.000053069 0.000175469 39 1 0.000084502 0.000036445 0.000014737 40 1 0.000012059 0.000015634 -0.000042558 41 1 0.000008633 -0.000001854 0.000057741 42 1 -0.000104067 0.000087529 -0.000032673 43 1 -0.000082757 0.000019002 -0.000021074 44 1 -0.000026865 -0.000051062 0.000111034 45 1 -0.000018337 -0.000022603 0.000025504 46 1 -0.000174139 -0.000039930 0.000021930 47 1 0.000042284 0.000035608 -0.000087908 48 1 0.000065439 -0.000007814 0.000047639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311032 RMS 0.000237607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089683 RMS 0.000199050 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= -1.20D-04 DEPred=-1.67D-04 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.5227D-01 4.5735D-01 Trust test= 7.22D-01 RLast= 1.52D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00224 0.00242 0.00301 0.00615 0.00754 Eigenvalues --- 0.00932 0.01104 0.01151 0.01378 0.01573 Eigenvalues --- 0.01584 0.01653 0.01655 0.01681 0.01734 Eigenvalues --- 0.01900 0.02013 0.02019 0.02085 0.02092 Eigenvalues --- 0.02111 0.02113 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02189 0.02196 0.02199 Eigenvalues --- 0.02227 0.02228 0.02239 0.02304 0.02417 Eigenvalues --- 0.02465 0.02499 0.02585 0.03671 0.04556 Eigenvalues --- 0.04787 0.05090 0.05417 0.05512 0.05612 Eigenvalues --- 0.05803 0.06398 0.06867 0.09293 0.12783 Eigenvalues --- 0.14381 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 0.16096 0.16892 Eigenvalues --- 0.16998 0.18254 0.19176 0.21807 0.22201 Eigenvalues --- 0.22502 0.22691 0.23307 0.23617 0.23863 Eigenvalues --- 0.24003 0.24469 0.24625 0.24694 0.24990 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25449 0.26123 0.27138 0.28079 0.28323 Eigenvalues --- 0.28514 0.29698 0.31418 0.31922 0.34418 Eigenvalues --- 0.34457 0.34516 0.34613 0.34787 0.35017 Eigenvalues --- 0.35270 0.35346 0.35428 0.35438 0.35534 Eigenvalues --- 0.35590 0.35613 0.35649 0.35860 0.35911 Eigenvalues --- 0.36034 0.37399 0.40584 0.41108 0.41804 Eigenvalues --- 0.42247 0.42495 0.43288 0.44670 0.44933 Eigenvalues --- 0.46057 0.46131 0.46484 0.46685 0.46850 Eigenvalues --- 0.47101 0.47554 0.47723 0.48553 0.50518 Eigenvalues --- 0.51611 0.51881 0.53928 0.54241 0.57777 Eigenvalues --- 0.60102 0.64541 1.25219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.35156791D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.20529 0.18168 0.61303 Iteration 1 RMS(Cart)= 0.02036421 RMS(Int)= 0.00009232 Iteration 2 RMS(Cart)= 0.00017089 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34323 -0.00007 0.00125 -0.00150 -0.00025 3.34298 R2 3.26087 -0.00004 0.00124 -0.00140 -0.00016 3.26071 R3 2.57611 0.00004 0.00100 -0.00107 -0.00007 2.57603 R4 2.54567 0.00000 -0.00202 0.00224 0.00021 2.54589 R5 2.67128 -0.00041 -0.00232 0.00207 -0.00026 2.67102 R6 1.84833 -0.00005 -0.00026 0.00029 0.00003 1.84836 R7 2.57497 -0.00075 -0.00115 0.00058 -0.00057 2.57440 R8 2.75350 -0.00008 -0.00110 0.00124 0.00014 2.75364 R9 2.54817 0.00036 0.00168 -0.00149 0.00019 2.54836 R10 2.45334 -0.00016 -0.00152 0.00154 0.00003 2.45337 R11 2.61688 -0.00051 -0.00132 0.00089 -0.00043 2.61645 R12 2.50811 0.00022 0.00058 -0.00043 0.00015 2.50826 R13 2.50643 -0.00076 -0.00247 0.00206 -0.00040 2.50603 R14 2.56765 -0.00026 -0.00107 0.00086 -0.00021 2.56744 R15 2.19973 -0.00015 -0.00040 0.00037 -0.00002 2.19971 R16 2.97376 -0.00077 -0.00083 -0.00058 -0.00140 2.97236 R17 2.94016 -0.00032 -0.00073 0.00026 -0.00047 2.93969 R18 2.91542 -0.00004 -0.00035 0.00036 0.00001 2.91543 R19 2.91013 -0.00012 -0.00046 0.00031 -0.00015 2.90998 R20 2.85755 -0.00023 -0.00080 0.00048 -0.00032 2.85723 R21 2.06612 0.00036 0.00112 -0.00082 0.00029 2.06641 R22 2.06327 0.00011 0.00026 -0.00012 0.00013 2.06340 R23 2.05833 -0.00008 0.00032 -0.00037 -0.00005 2.05829 R24 2.64166 0.00009 -0.00045 0.00062 0.00017 2.64183 R25 2.64716 -0.00026 -0.00053 0.00031 -0.00022 2.64693 R26 2.06063 0.00007 -0.00015 0.00028 0.00013 2.06076 R27 2.06486 -0.00002 0.00016 -0.00021 -0.00005 2.06481 R28 2.06602 0.00005 0.00020 -0.00014 0.00006 2.06607 R29 2.62197 0.00011 -0.00004 0.00017 0.00013 2.62211 R30 2.63517 0.00008 -0.00019 0.00030 0.00010 2.63527 R31 2.04679 0.00006 0.00021 -0.00017 0.00004 2.04683 R32 2.59756 0.00020 0.00019 0.00001 0.00020 2.59776 R33 2.78640 -0.00014 -0.00026 0.00008 -0.00018 2.78622 R34 2.62670 -0.00015 0.00012 -0.00030 -0.00018 2.62652 R35 2.04662 -0.00004 -0.00010 0.00005 -0.00005 2.04657 R36 2.62493 -0.00013 0.00007 -0.00022 -0.00016 2.62478 R37 2.04828 -0.00006 -0.00006 -0.00002 -0.00008 2.04820 R38 2.04246 -0.00002 0.00025 -0.00031 -0.00005 2.04240 R39 2.04072 -0.00007 -0.00013 0.00004 -0.00009 2.04063 R40 2.65812 -0.00013 -0.00096 0.00090 -0.00006 2.65806 R41 2.65816 -0.00051 -0.00103 0.00054 -0.00049 2.65767 R42 2.04302 -0.00011 -0.00018 0.00004 -0.00015 2.04287 R43 2.62219 0.00017 0.00017 -0.00001 0.00017 2.62236 R44 2.04977 0.00003 0.00051 -0.00052 -0.00001 2.04977 R45 2.62396 0.00025 0.00031 -0.00008 0.00023 2.62420 R46 2.04701 0.00013 0.00048 -0.00033 0.00015 2.04716 R47 2.65770 -0.00029 -0.00081 0.00056 -0.00025 2.65745 R48 2.04943 -0.00001 0.00016 -0.00019 -0.00004 2.04939 R49 2.65538 -0.00015 -0.00054 0.00042 -0.00012 2.65526 R50 2.04969 -0.00005 0.00013 -0.00021 -0.00008 2.04960 R51 2.70628 0.00023 0.00091 -0.00070 0.00020 2.70649 A1 1.55638 -0.00027 -0.00144 0.00109 -0.00035 1.55603 A2 1.88023 -0.00035 -0.00005 -0.00076 -0.00080 1.87943 A3 2.09975 -0.00018 -0.00070 0.00068 -0.00002 2.09973 A4 1.90561 0.00016 -0.00039 0.00060 0.00021 1.90583 A5 2.27749 0.00002 0.00103 -0.00127 -0.00024 2.27726 A6 1.96501 -0.00013 0.00053 -0.00096 -0.00043 1.96458 A7 1.79323 -0.00084 -0.00197 0.00050 -0.00148 1.79175 A8 1.79427 -0.00092 -0.00220 0.00025 -0.00196 1.79232 A9 1.87147 0.00008 -0.00046 -0.00060 -0.00106 1.87041 A10 1.90512 -0.00019 -0.00089 0.00022 -0.00067 1.90445 A11 1.93104 -0.00005 0.00032 0.00009 0.00041 1.93144 A12 1.91934 -0.00019 0.00009 -0.00072 -0.00063 1.91871 A13 1.90783 -0.00003 -0.00080 0.00172 0.00093 1.90876 A14 1.92825 0.00037 0.00167 -0.00071 0.00095 1.92920 A15 1.94352 0.00020 -0.00151 0.00179 0.00029 1.94380 A16 1.97848 -0.00029 -0.00194 0.00066 -0.00128 1.97720 A17 1.85187 -0.00003 0.00058 -0.00035 0.00022 1.85209 A18 1.91771 -0.00001 -0.00069 0.00035 -0.00033 1.91739 A19 1.89821 0.00003 0.00286 -0.00197 0.00089 1.89910 A20 1.86992 0.00010 0.00107 -0.00075 0.00033 1.87025 A21 1.95533 -0.00035 -0.00049 0.00002 -0.00048 1.95485 A22 1.88974 0.00019 0.00107 -0.00038 0.00069 1.89043 A23 1.87430 0.00007 0.00073 -0.00112 -0.00039 1.87391 A24 1.89398 -0.00006 -0.00234 0.00222 -0.00012 1.89386 A25 1.94159 0.00020 0.00021 0.00005 0.00026 1.94186 A26 1.90788 -0.00003 0.00093 -0.00086 0.00007 1.90795 A27 2.14742 0.00036 0.00107 -0.00057 0.00050 2.14792 A28 2.10848 -0.00033 -0.00112 0.00070 -0.00042 2.10806 A29 2.02728 -0.00003 0.00003 -0.00012 -0.00009 2.02719 A30 1.92459 -0.00011 -0.00310 0.00300 -0.00010 1.92449 A31 1.93245 0.00004 0.00023 -0.00007 0.00017 1.93262 A32 1.91884 0.00003 0.00073 -0.00070 0.00002 1.91886 A33 1.90016 0.00004 0.00075 -0.00075 -0.00000 1.90016 A34 1.89676 0.00001 0.00079 -0.00098 -0.00019 1.89657 A35 1.89028 0.00000 0.00068 -0.00058 0.00010 1.89038 A36 1.97787 0.00031 0.00073 -0.00019 0.00054 1.97842 A37 2.10766 -0.00015 0.00056 -0.00091 -0.00035 2.10730 A38 2.19709 -0.00016 -0.00116 0.00101 -0.00015 2.19694 A39 2.08098 0.00014 -0.00003 0.00030 0.00027 2.08125 A40 2.04014 -0.00010 0.00008 -0.00031 -0.00022 2.03992 A41 2.16206 -0.00004 -0.00006 0.00001 -0.00005 2.16202 A42 2.13306 0.00004 -0.00020 0.00030 0.00009 2.13315 A43 2.05614 -0.00009 -0.00213 0.00216 0.00002 2.05616 A44 2.09396 0.00006 0.00234 -0.00245 -0.00011 2.09384 A45 1.99797 0.00003 -0.00045 0.00054 0.00009 1.99806 A46 2.07572 -0.00038 -0.00209 0.00153 -0.00057 2.07516 A47 2.20949 0.00035 0.00254 -0.00207 0.00047 2.20996 A48 2.04698 0.00004 0.00060 -0.00057 0.00003 2.04701 A49 2.11225 0.00000 0.00021 -0.00021 -0.00000 2.11225 A50 2.12395 -0.00004 -0.00081 0.00078 -0.00002 2.12393 A51 2.06870 0.00005 0.00085 -0.00085 -0.00001 2.06869 A52 2.12178 -0.00001 0.00059 -0.00066 -0.00007 2.12171 A53 2.09271 -0.00003 -0.00143 0.00151 0.00008 2.09278 A54 1.92925 0.00052 0.00168 -0.00062 0.00106 1.93032 A55 2.14367 -0.00012 -0.00032 0.00018 -0.00014 2.14353 A56 2.21023 -0.00040 -0.00136 0.00043 -0.00093 2.20931 A57 1.92753 0.00007 0.00063 -0.00048 0.00014 1.92767 A58 2.10558 -0.00008 0.00021 -0.00048 -0.00027 2.10532 A59 2.25006 0.00001 -0.00083 0.00096 0.00013 2.25019 A60 2.06952 -0.00001 0.00046 -0.00051 -0.00005 2.06947 A61 2.08538 0.00005 0.00077 -0.00073 0.00004 2.08541 A62 2.12828 -0.00004 -0.00122 0.00124 0.00002 2.12830 A63 2.12531 0.00039 0.00202 -0.00140 0.00061 2.12592 A64 2.08759 -0.00030 -0.00181 0.00138 -0.00043 2.08715 A65 2.07029 -0.00009 -0.00020 0.00002 -0.00018 2.07011 A66 2.00237 0.00109 0.00288 -0.00072 0.00216 2.00453 A67 2.12385 -0.00050 -0.00102 0.00006 -0.00096 2.12289 A68 2.15695 -0.00059 -0.00186 0.00067 -0.00119 2.15576 A69 2.11100 0.00006 0.00019 -0.00009 0.00010 2.11110 A70 2.09969 -0.00005 -0.00073 0.00068 -0.00005 2.09964 A71 2.07247 -0.00001 0.00053 -0.00058 -0.00005 2.07242 A72 2.10993 0.00000 -0.00072 0.00077 0.00005 2.10998 A73 2.07342 -0.00012 -0.00193 0.00174 -0.00019 2.07323 A74 2.09983 0.00012 0.00265 -0.00251 0.00014 2.09997 A75 2.09317 0.00010 0.00098 -0.00084 0.00014 2.09331 A76 2.09934 0.00005 0.00102 -0.00091 0.00012 2.09945 A77 2.09067 -0.00016 -0.00200 0.00175 -0.00025 2.09042 A78 2.09397 0.00018 0.00178 -0.00156 0.00022 2.09419 A79 2.09909 -0.00002 0.00025 -0.00025 -0.00001 2.09908 A80 2.09013 -0.00016 -0.00203 0.00181 -0.00022 2.08991 A81 2.08800 -0.00026 -0.00204 0.00170 -0.00034 2.08767 A82 2.09612 0.00011 0.00069 -0.00053 0.00016 2.09629 A83 2.09906 0.00015 0.00134 -0.00117 0.00017 2.09923 A84 3.14053 0.00000 -0.00022 0.00032 0.00009 3.14063 A85 3.14097 0.00001 0.00009 0.00024 0.00033 3.14130 D1 0.00641 0.00000 -0.00025 0.00025 0.00001 0.00642 D2 3.11394 0.00004 0.00393 -0.00263 0.00130 3.11524 D3 -0.00351 -0.00003 -0.00047 -0.00021 -0.00068 -0.00419 D4 3.13332 -0.00002 -0.00011 -0.00032 -0.00043 3.13289 D5 -2.78159 0.00011 0.00605 -0.00334 0.00270 -2.77888 D6 -0.70302 -0.00018 0.00541 -0.00442 0.00099 -0.70203 D7 1.42242 0.00013 0.00710 -0.00511 0.00199 1.42441 D8 3.11518 0.00005 -0.00023 0.00123 0.00100 3.11618 D9 -0.00158 0.00010 0.00165 0.00082 0.00247 0.00089 D10 -1.00489 0.00017 0.00031 0.00397 0.00428 -1.00060 D11 1.08310 -0.00000 -0.00220 0.00648 0.00429 1.08738 D12 3.14138 0.00010 -0.00014 0.00466 0.00452 -3.13729 D13 2.10586 0.00010 -0.00206 0.00452 0.00246 2.10833 D14 -2.08934 -0.00007 -0.00457 0.00703 0.00247 -2.08687 D15 -0.03106 0.00003 -0.00251 0.00521 0.00270 -0.02836 D16 -0.00356 -0.00010 -0.00146 -0.00086 -0.00233 -0.00589 D17 -3.13838 -0.00007 -0.00250 0.00121 -0.00129 -3.13966 D18 -3.11696 -0.00003 0.00071 -0.00137 -0.00066 -3.11763 D19 0.03141 -0.00000 -0.00032 0.00070 0.00038 0.03179 D20 -0.00743 0.00002 0.00089 -0.00022 0.00067 -0.00676 D21 -3.11289 -0.00002 -0.00358 0.00289 -0.00069 -3.11358 D22 0.00472 -0.00004 -0.00129 0.00005 -0.00124 0.00348 D23 -3.13315 -0.00001 -0.00029 0.00000 -0.00029 -3.13343 D24 0.00630 -0.00008 -0.00137 -0.00053 -0.00190 0.00440 D25 -3.14092 -0.00004 -0.00115 0.00041 -0.00074 3.14152 D26 0.00689 0.00004 0.00057 0.00050 0.00107 0.00796 D27 3.14138 0.00001 0.00166 -0.00167 -0.00001 3.14137 D28 -0.00839 0.00003 0.00054 0.00004 0.00058 -0.00781 D29 3.13895 -0.00002 0.00032 -0.00092 -0.00061 3.13835 D30 -0.92200 0.00007 0.01809 -0.00073 0.01736 -0.90464 D31 1.25107 -0.00000 0.01450 0.00167 0.01617 1.26723 D32 -2.98469 -0.00006 0.01511 0.00090 0.01601 -2.96868 D33 -2.99139 0.00036 0.01937 -0.00024 0.01913 -2.97227 D34 -0.81832 0.00029 0.01578 0.00215 0.01793 -0.80039 D35 1.22910 0.00023 0.01639 0.00138 0.01777 1.24688 D36 1.17205 0.00004 0.01776 -0.00001 0.01775 1.18980 D37 -2.93807 -0.00003 0.01417 0.00239 0.01656 -2.92151 D38 -0.89064 -0.00009 0.01478 0.00162 0.01640 -0.87424 D39 1.15541 0.00008 0.00077 0.01117 0.01194 1.16734 D40 -0.93009 0.00009 0.00128 0.01018 0.01146 -0.91863 D41 -3.02962 0.00006 0.00151 0.00978 0.01129 -3.01833 D42 -3.07921 -0.00005 -0.00026 0.01015 0.00990 -3.06932 D43 1.11847 -0.00003 0.00025 0.00917 0.00942 1.12789 D44 -0.98106 -0.00007 0.00048 0.00877 0.00925 -0.97180 D45 -0.97172 0.00003 -0.00011 0.01138 0.01126 -0.96046 D46 -3.05722 0.00004 0.00039 0.01039 0.01078 -3.04644 D47 1.12644 0.00000 0.00062 0.00999 0.01061 1.13705 D48 -3.07819 -0.00020 -0.01199 -0.00505 -0.01704 -3.09523 D49 0.06776 -0.00010 -0.00781 -0.00739 -0.01520 0.05256 D50 1.14793 -0.00025 -0.01114 -0.00542 -0.01656 1.13138 D51 -1.98930 -0.00015 -0.00696 -0.00776 -0.01472 -2.00402 D52 -0.96641 -0.00023 -0.01179 -0.00519 -0.01698 -0.98339 D53 2.17954 -0.00013 -0.00761 -0.00754 -0.01515 2.16439 D54 1.12910 -0.00012 -0.00387 -0.00022 -0.00409 1.12500 D55 -0.97498 -0.00011 -0.00292 -0.00121 -0.00413 -0.97911 D56 -3.06300 -0.00015 -0.00438 0.00001 -0.00438 -3.06738 D57 -1.07777 0.00012 0.00028 -0.00267 -0.00239 -1.08016 D58 3.10134 0.00012 0.00123 -0.00366 -0.00243 3.09891 D59 1.01332 0.00008 -0.00024 -0.00244 -0.00268 1.01064 D60 -3.11950 -0.00002 -0.00229 -0.00083 -0.00312 -3.12262 D61 1.05960 -0.00001 -0.00134 -0.00182 -0.00316 1.05645 D62 -1.02842 -0.00005 -0.00280 -0.00060 -0.00340 -1.03182 D63 1.96779 -0.00010 -0.00143 -0.00037 -0.00180 1.96599 D64 -1.21241 -0.00005 0.00334 -0.00367 -0.00032 -1.21273 D65 -2.12841 -0.00006 -0.00540 0.00277 -0.00263 -2.13104 D66 0.97457 -0.00001 -0.00063 -0.00053 -0.00116 0.97342 D67 -0.06906 0.00003 -0.00173 0.00017 -0.00156 -0.07062 D68 3.03392 0.00008 0.00304 -0.00313 -0.00009 3.03384 D69 0.00221 -0.00011 0.00092 -0.00196 -0.00105 0.00116 D70 -3.14052 0.00004 0.00248 -0.00182 0.00065 -3.13987 D71 3.13963 -0.00021 -0.00309 0.00029 -0.00280 3.13682 D72 -0.00310 -0.00006 -0.00153 0.00043 -0.00111 -0.00421 D73 3.13998 -0.00002 -0.00241 0.00202 -0.00040 3.13958 D74 0.00638 -0.00006 -0.00256 0.00195 -0.00061 0.00577 D75 0.00246 0.00007 0.00149 -0.00018 0.00132 0.00377 D76 -3.13114 0.00004 0.00135 -0.00024 0.00110 -3.13004 D77 -3.14128 0.00016 0.00204 -0.00019 0.00185 -3.13943 D78 0.00115 0.00012 0.00151 -0.00011 0.00140 0.00255 D79 0.00143 0.00001 0.00051 -0.00032 0.00019 0.00162 D80 -3.13933 -0.00003 -0.00001 -0.00025 -0.00026 -3.13959 D81 -0.00024 -0.00003 -0.00046 -0.00016 -0.00062 -0.00086 D82 -3.14115 -0.00003 -0.00064 0.00027 -0.00037 -3.14152 D83 3.13319 0.00000 -0.00034 -0.00007 -0.00040 3.13279 D84 -0.00771 0.00001 -0.00051 0.00036 -0.00015 -0.00787 D85 0.00025 0.00004 0.00108 0.00014 0.00122 0.00147 D86 -3.13608 0.00003 0.00068 0.00026 0.00094 -3.13514 D87 3.13779 0.00001 -0.00003 0.00020 0.00017 3.13796 D88 0.00145 -0.00000 -0.00043 0.00032 -0.00010 0.00135 D89 -3.04676 -0.00002 0.00066 -0.00160 -0.00093 -3.04770 D90 0.09595 -0.00003 0.00076 -0.00188 -0.00112 0.09483 D91 0.09905 0.00001 0.00181 -0.00166 0.00015 0.09920 D92 -3.04142 0.00001 0.00190 -0.00194 -0.00003 -3.04146 D93 -3.14133 -0.00001 -0.00036 0.00007 -0.00029 3.14157 D94 0.00103 0.00004 0.00063 -0.00004 0.00059 0.00162 D95 -0.00058 0.00002 0.00017 -0.00000 0.00017 -0.00042 D96 -3.14140 0.00007 0.00116 -0.00012 0.00104 -3.14036 D97 3.14078 0.00003 0.00035 0.00015 0.00050 3.14128 D98 -0.00159 -0.00002 -0.00065 0.00027 -0.00038 -0.00197 D99 -0.00149 0.00002 0.00052 -0.00026 0.00026 -0.00124 D100 3.13932 -0.00003 -0.00048 -0.00015 -0.00062 3.13870 D101 -3.13601 -0.00000 0.00028 -0.00044 -0.00016 -3.13617 D102 0.01277 0.00000 0.00082 -0.00089 -0.00007 0.01271 D103 0.00447 0.00000 0.00018 -0.00016 0.00002 0.00450 D104 -3.12993 0.00001 0.00072 -0.00061 0.00011 -3.12982 D105 3.13689 0.00000 -0.00041 0.00054 0.00013 3.13702 D106 -0.00268 0.00000 -0.00051 0.00063 0.00012 -0.00256 D107 -0.00362 -0.00000 -0.00032 0.00027 -0.00005 -0.00367 D108 3.14000 -0.00000 -0.00042 0.00036 -0.00005 3.13994 D109 -0.00231 0.00000 0.00008 -0.00006 0.00001 -0.00229 D110 -3.14048 0.00000 0.00024 -0.00016 0.00008 -3.14040 D111 3.13221 -0.00000 -0.00046 0.00039 -0.00008 3.13213 D112 -0.00596 -0.00000 -0.00030 0.00029 -0.00001 -0.00597 D113 0.00061 0.00000 0.00020 -0.00015 0.00005 0.00066 D114 -3.13975 -0.00000 -0.00002 -0.00004 -0.00005 -3.13980 D115 3.14015 0.00000 0.00029 -0.00024 0.00005 3.14020 D116 -0.00021 -0.00000 0.00008 -0.00013 -0.00005 -0.00026 D117 -0.00079 -0.00000 -0.00020 0.00018 -0.00002 -0.00081 D118 -3.14127 0.00001 0.00009 0.00003 0.00012 -3.14114 D119 3.13740 -0.00000 -0.00036 0.00028 -0.00008 3.13731 D120 -0.00308 0.00000 -0.00007 0.00013 0.00006 -0.00302 D121 0.00163 -0.00000 0.00006 -0.00007 -0.00001 0.00162 D122 -3.14108 -0.00001 -0.00023 0.00008 -0.00016 -3.14123 D123 -3.14119 0.00000 0.00028 -0.00019 0.00009 -3.14110 D124 -0.00071 -0.00000 -0.00001 -0.00004 -0.00006 -0.00077 Item Value Threshold Converged? Maximum Force 0.001090 0.000002 NO RMS Force 0.000199 0.000001 NO Maximum Displacement 0.080847 0.000006 NO RMS Displacement 0.020346 0.000004 NO Predicted change in Energy=-2.683008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752488 -1.793065 2.573862 2 9 0 -3.566508 -1.088271 1.761605 3 9 0 -7.057721 -1.108367 -1.380328 4 8 0 -0.881455 0.246892 -1.306402 5 7 0 -2.103015 2.061072 0.689901 6 7 0 1.548087 -1.030002 0.245634 7 7 0 -1.797097 2.765662 -0.435208 8 7 0 -3.450901 3.798347 0.714520 9 7 0 8.652797 1.033805 -1.635785 10 6 0 -1.565159 -0.224870 -0.162805 11 6 0 -0.893892 -1.585869 0.250852 12 6 0 -1.412398 0.812638 0.986189 13 6 0 -3.055664 -0.465310 -0.480218 14 6 0 -0.811454 -2.556281 -0.941950 15 6 0 0.475438 -1.413565 0.868373 16 6 0 -3.982489 -0.881732 0.479982 17 6 0 -3.551684 -0.278536 -1.776763 18 6 0 2.659545 -1.000504 1.070752 19 6 0 -5.325670 -1.104822 0.212749 20 6 0 -4.892345 -0.489390 -2.097505 21 6 0 -3.091949 2.693330 1.353829 22 6 0 2.415634 -1.381690 2.368802 23 6 0 -5.758425 -0.899329 -1.091972 24 6 0 3.953719 -0.573790 0.507810 25 6 0 -2.635361 3.792839 -0.372101 26 6 0 5.142170 -0.626595 1.258326 27 6 0 4.012826 -0.098225 -0.814400 28 6 0 6.349774 -0.214422 0.712896 29 6 0 5.216250 0.315760 -1.370078 30 6 0 6.396421 0.261901 -0.609418 31 6 0 7.640879 0.687717 -1.176191 32 1 0 -1.540518 -2.022805 1.016817 33 1 0 -0.350570 1.030714 1.117427 34 1 0 -1.819780 0.429635 1.920908 35 1 0 -0.155532 -2.151623 -1.713458 36 1 0 -1.801437 -2.724890 -1.372519 37 1 0 -0.411667 -3.519065 -0.612461 38 1 0 -1.045200 1.208777 -1.374705 39 1 0 -2.854280 0.033454 -2.544538 40 1 0 -6.004309 -1.425581 0.993418 41 1 0 -5.264804 -0.341682 -3.104586 42 1 0 -3.504360 2.323154 2.281732 43 1 0 3.102977 -1.438960 3.199687 44 1 0 -2.650974 4.559553 -1.134044 45 1 0 5.130014 -0.998922 2.277038 46 1 0 3.099499 -0.057780 -1.395572 47 1 0 7.259791 -0.260833 1.300978 48 1 0 5.249909 0.682339 -2.390300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450867 0.000000 3 F 8.780876 4.696884 0.000000 4 O 4.678423 4.290086 6.323642 0.000000 5 N 5.153405 3.634381 6.235408 2.961197 0.000000 6 N 2.576021 5.334852 8.758414 3.153086 4.804441 7 N 6.028007 4.775939 6.601175 2.818081 1.362315 8 N 7.238061 4.998879 6.439983 4.826905 2.198983 9 N 9.387609 12.859116 15.857948 9.572340 11.052220 10 C 3.914086 2.907613 5.694837 1.413444 2.498386 11 C 2.854798 3.110121 6.393867 2.405038 3.867160 12 C 3.741273 2.975721 6.415632 2.420319 1.457164 13 C 5.058889 2.382187 4.152129 2.432488 2.942674 14 C 3.922925 4.129720 6.426856 2.827632 5.064683 15 C 1.769031 4.152229 7.867546 3.054165 4.330516 16 C 5.256887 1.363179 3.601273 3.752515 3.498083 17 C 6.304572 3.629868 3.624648 2.761781 3.695517 18 C 2.554282 6.264880 10.022210 4.443596 5.674528 19 C 6.556869 2.343903 2.353276 4.887330 4.542694 20 C 7.442135 4.124225 2.363541 4.153937 4.696260 21 C 6.032902 3.833013 6.136437 4.236528 1.348533 22 C 1.725495 6.020033 10.191915 5.199058 5.923639 23 C 7.525230 3.603207 1.347225 5.014443 5.030017 24 C 4.000385 7.641368 11.184929 5.229129 6.607547 25 C 7.166488 5.407862 6.677995 4.064831 2.100061 26 C 4.728700 8.735417 12.491275 6.604913 7.748507 27 C 4.998261 8.066120 11.130933 4.931041 6.658002 28 C 6.106138 10.009798 13.599325 7.522038 8.753744 29 C 6.318780 9.429506 12.356318 6.098426 7.801363 30 C 6.797804 10.329795 13.545695 7.311189 8.784398 31 C 8.226002 11.721361 14.809336 8.534721 10.015581 32 H 2.781195 2.352169 6.084573 3.314096 4.135375 33 H 3.363282 3.904781 7.469961 2.602146 2.077373 34 H 3.461691 2.319584 6.379626 3.365915 2.063296 35 H 4.397064 4.984128 6.988531 2.538805 5.226435 36 H 4.792156 3.951801 5.499248 3.111628 5.220150 37 H 3.806177 4.636591 7.111337 3.858068 5.974508 38 H 5.275786 4.633558 6.443570 0.978111 2.471432 39 H 6.522497 4.506485 4.508664 2.338926 3.890660 40 H 6.948895 2.578132 2.616290 5.859178 5.241085 41 H 8.399945 5.207823 2.602963 4.774268 5.492565 42 H 5.928689 3.451408 6.149179 4.905629 2.136909 43 H 2.458017 6.831770 11.150139 6.246810 6.756596 44 H 8.104806 6.412558 7.183689 4.664756 3.141567 45 H 4.458868 8.712241 12.725140 7.108506 8.012445 46 H 4.927076 7.447505 10.211419 3.993592 5.992068 47 H 6.805363 10.867639 14.591054 8.563650 9.665753 48 H 7.141241 9.904674 12.478158 6.241640 8.090366 6 7 8 9 10 6 N 0.000000 7 N 5.104984 0.000000 8 N 6.965823 2.263489 0.000000 9 N 7.633868 10.660252 12.635906 0.000000 10 C 3.241505 3.011856 4.529018 10.400026 0.000000 11 C 2.504452 4.496919 5.978551 10.077766 1.572905 12 C 3.564858 2.445948 3.625432 10.403451 1.555618 13 C 4.694706 3.467737 4.445490 11.860469 1.542780 14 C 3.050790 5.436115 7.077561 10.146042 2.571111 15 C 1.298268 4.932511 6.527161 8.895483 2.576889 16 C 5.537524 4.349366 4.716008 12.953617 2.586141 17 C 5.537369 3.761049 4.778873 12.275645 2.560083 18 C 1.384568 6.026075 7.777752 6.883518 4.468936 19 C 6.874243 5.277435 5.273291 14.261428 3.880310 20 C 6.874717 4.789484 5.326343 13.638335 3.857876 21 C 6.051547 2.209644 1.326132 12.232369 3.625901 22 C 2.320380 6.542942 7.999104 7.795738 4.857363 23 C 7.429090 5.436508 5.536808 14.550465 4.347612 24 C 2.462504 6.716628 8.601552 5.409315 5.570411 25 C 6.414252 1.327315 1.358632 11.688955 4.163067 26 C 3.755758 7.907521 9.680739 4.843274 6.867988 27 C 2.840215 6.488516 8.557341 4.846183 5.617342 28 C 4.892821 8.750459 10.590352 3.518278 7.963235 29 C 4.228123 7.487525 9.570447 3.520801 6.909218 30 C 5.089839 8.569299 10.546516 2.596247 7.988939 31 C 6.488009 9.692384 11.673834 1.164036 9.306498 32 H 3.334646 5.010351 6.134065 10.967353 2.150508 33 H 2.934531 2.741014 4.175426 9.414924 2.165805 34 H 4.034800 3.317954 3.932449 11.076550 2.198879 35 H 2.828143 5.339320 7.221958 9.366944 2.846743 36 H 4.087833 5.569985 7.044791 11.112520 2.787353 37 H 3.282134 6.438061 8.033825 10.195112 3.519156 38 H 3.789824 1.967713 4.105865 9.703088 1.947923 39 H 5.319477 3.609968 5.015161 11.586171 2.720518 40 H 7.599628 6.108037 5.821263 15.092780 4.741794 41 H 7.623205 5.367137 5.917403 14.062324 4.728118 42 H 6.396606 3.239185 2.152952 12.837671 4.028485 43 H 3.363236 7.409590 8.749786 7.765105 5.879783 44 H 7.125921 2.106069 2.153254 11.851493 5.001301 45 H 4.117981 8.337460 9.954263 5.643772 7.167798 46 H 2.458791 5.733304 7.888596 5.664660 4.827698 47 H 5.859089 9.705731 11.469080 3.498732 8.945596 48 H 4.856310 7.604137 9.749539 3.503208 7.227026 11 12 13 14 15 11 C 0.000000 12 C 2.561719 0.000000 13 C 2.542316 2.546336 0.000000 14 C 1.539893 3.927908 3.101908 0.000000 15 C 1.511981 2.921264 3.896994 2.497831 0.000000 16 C 3.176120 3.119696 1.397997 3.857650 4.506307 17 C 3.589457 3.660753 1.400696 3.659767 4.950025 18 C 3.693482 4.458178 5.946054 4.303399 2.232017 19 C 4.457972 4.425897 2.458070 4.880390 5.846197 20 C 4.764942 4.828507 2.447365 4.718158 6.201905 21 C 4.935540 2.548147 3.652678 6.166820 5.461547 22 C 3.934509 4.623907 6.236326 4.770203 2.452889 23 C 5.092955 5.112488 2.804912 5.219245 6.555031 24 C 4.958797 5.562934 7.079506 5.360872 3.596341 25 C 5.687819 3.496025 4.280208 6.630437 6.190516 26 C 6.194293 6.716235 8.381708 6.634044 4.748661 27 C 5.236767 5.788337 7.085900 5.415901 4.132186 28 C 7.386816 7.834593 9.484130 7.714014 5.997495 29 C 6.601322 7.052507 8.356224 6.690675 5.520555 30 C 7.569873 7.989175 9.480898 7.746366 6.328435 31 C 8.946953 9.308776 10.780997 9.056508 7.742040 32 H 1.093499 2.838501 2.638668 2.157058 2.111229 33 H 2.809387 1.091906 3.479668 4.161728 2.592068 34 H 2.776439 1.089198 2.844951 4.257742 3.126218 35 H 2.173423 4.201743 3.574254 1.090508 2.758388 36 H 2.180903 4.269539 2.734042 1.092651 3.453307 37 H 2.171428 4.724489 4.041489 1.093319 2.722675 38 H 3.236569 2.421896 2.764894 3.797048 3.770997 39 H 3.778827 3.892581 2.133245 3.667172 4.982855 40 H 5.166570 5.108358 3.433399 5.655959 6.480964 41 H 5.649056 5.736543 3.432621 5.423446 7.062840 42 H 5.120496 2.887282 3.950346 6.438381 5.639099 43 H 4.969122 5.509798 7.240066 5.807265 3.512781 44 H 6.539992 4.479825 5.083357 7.352267 7.032941 45 H 6.382585 6.910224 8.654047 6.934573 4.880712 46 H 4.581806 5.175676 6.236184 4.663029 3.721465 47 H 8.327126 8.744043 10.470104 8.685896 6.895171 48 H 7.061639 7.470206 8.599305 7.023282 6.148767 16 17 18 19 20 16 C 0.000000 17 C 2.375360 0.000000 18 C 6.669313 6.870877 0.000000 19 C 1.387559 2.790687 8.031856 0.000000 20 C 2.761378 1.394527 8.205494 2.429774 0.000000 21 C 3.786520 4.340963 6.841361 4.551652 5.028204 22 C 6.689811 7.349254 1.374674 8.040709 8.611077 23 C 2.371771 2.392494 8.691941 1.389893 1.388971 24 C 7.942228 7.850956 1.474407 9.299253 9.222127 25 C 4.938868 4.403275 7.286563 5.618443 5.138919 26 C 9.161349 9.214989 2.517622 10.530794 10.581679 27 C 8.137221 7.627612 2.489835 9.448587 9.005634 28 C 10.356409 10.209867 3.789957 11.720024 11.591342 29 C 9.459043 8.797457 3.771862 10.754324 10.166667 30 C 10.498402 10.030930 4.287292 11.830102 11.411182 31 C 11.845200 11.250236 5.719487 13.163349 12.622049 32 H 2.748356 3.858931 4.323024 3.977008 4.825464 33 H 4.153868 4.509723 3.631641 5.489132 5.768381 34 H 2.910886 4.144125 4.778328 4.190898 5.141294 35 H 4.590142 3.878957 4.123295 5.615727 5.034671 36 H 3.403819 3.035033 5.370609 4.190217 3.882883 37 H 4.571622 4.660079 4.313780 5.536874 5.608990 38 H 4.054350 2.942144 4.958460 5.118122 4.266935 39 H 3.355315 1.083138 6.673954 3.873767 2.151026 40 H 2.155724 3.873627 8.674620 1.082996 3.415659 41 H 3.845141 2.168382 8.981248 3.404526 1.083861 42 H 3.707587 4.821039 7.106821 4.398736 5.386522 43 H 7.609936 8.390241 2.218386 8.948493 9.637795 44 H 5.829716 4.963011 7.998561 6.407261 5.607480 45 H 9.288749 9.608546 2.749245 10.658041 10.947326 46 H 7.372324 6.665754 2.676760 8.640977 8.034213 47 H 11.289305 11.241032 4.665016 12.660584 12.620473 48 H 9.793978 8.875119 4.639055 11.036878 10.213912 21 22 23 24 25 21 C 0.000000 22 C 6.925996 0.000000 23 C 5.098944 8.889593 0.000000 24 C 7.812250 2.545918 9.848401 0.000000 25 C 2.096719 7.733101 5.682269 7.953469 0.000000 26 C 8.878724 3.039297 11.154428 1.406585 9.092837 27 C 7.935479 3.785642 9.807964 1.406376 7.715854 28 C 9.900098 4.425155 12.261123 2.431520 9.897879 29 C 9.060832 4.970313 11.045237 2.431408 8.644873 30 C 9.989762 5.236206 12.219721 2.813071 9.700357 31 C 11.207903 6.644743 13.493226 4.245281 10.765197 32 H 4.976187 4.229661 4.847672 5.704855 6.078609 33 H 3.214861 3.877823 6.152349 4.633893 3.881791 34 H 2.657876 4.628200 5.133859 6.028018 4.151411 35 H 6.442387 4.885543 5.774677 4.930469 6.579166 36 H 6.201250 5.795287 4.366822 6.425316 6.646583 37 H 7.045854 4.631407 5.973339 5.383887 7.646342 38 H 3.719943 5.718543 5.170932 5.631216 3.195498 39 H 4.725325 7.342720 3.378474 7.485614 4.347458 40 H 5.057387 8.531649 2.164775 10.006182 6.359745 41 H 5.814642 9.488346 2.145983 9.903759 5.610233 42 H 1.080794 6.984252 5.181417 8.195243 3.155624 43 H 7.672034 1.079857 9.860729 2.952708 8.547392 44 H 3.141140 8.557968 6.281514 8.524603 1.081041 45 H 9.060117 2.742771 11.398169 2.166698 9.501577 46 H 7.311760 4.048570 8.902988 2.149143 6.983079 47 H 10.765147 5.085511 13.251710 3.414260 10.823377 48 H 9.362114 5.911208 11.196907 3.414236 8.713542 26 27 28 29 30 26 C 0.000000 27 C 2.418840 0.000000 28 C 1.387691 2.794183 0.000000 29 C 2.793211 1.388665 2.429969 0.000000 30 C 2.418891 2.419345 1.406262 1.405101 0.000000 31 C 3.727980 3.729794 2.459564 2.460645 1.432211 32 H 6.831256 6.156054 8.100576 7.537909 8.417810 33 H 5.739052 4.903640 6.827051 6.139082 7.006779 34 H 7.072722 6.463733 8.283461 7.768480 8.598642 35 H 6.262815 4.732859 7.208255 5.921311 7.069093 36 H 7.716079 6.404414 8.780299 7.648103 8.758317 37 H 6.535391 5.596344 7.641618 6.852249 7.787539 38 H 6.970294 5.254125 7.814680 6.324813 7.540554 39 H 8.879226 7.082928 9.766623 8.160423 9.453695 40 H 11.178218 10.265138 12.416479 11.598246 12.617241 41 H 11.288104 9.559218 12.226520 10.643930 11.940450 42 H 9.192979 8.482759 10.295848 9.665111 10.518220 43 H 2.930381 4.328775 4.269112 5.331765 5.314977 44 H 9.661918 8.136541 10.354491 8.941963 10.029975 45 H 1.084689 3.408278 2.133025 3.877794 3.394862 46 H 3.396944 1.083310 3.877429 2.149608 3.404398 47 H 2.149399 3.878665 1.084493 3.412192 2.160618 48 H 3.877807 2.150143 3.412288 1.084604 2.159351 31 32 33 34 35 31 C 0.000000 32 H 9.821113 0.000000 33 H 8.321153 3.278730 0.000000 34 H 9.958047 2.628655 1.779173 0.000000 35 H 8.314718 3.064177 4.263709 4.758280 0.000000 36 H 10.042000 2.503983 4.733858 4.560485 1.775916 37 H 9.102654 2.483475 4.867929 4.898262 1.774176 38 H 8.703958 4.050659 2.593249 3.473918 3.492642 39 H 10.604188 4.317108 4.546766 4.600800 3.570503 40 H 13.977281 4.503626 6.165510 4.670368 6.485561 41 H 13.089501 5.803657 6.622580 6.141556 5.596051 42 H 11.783388 4.933968 3.601721 2.559964 6.870212 43 H 6.653091 5.164091 4.728856 5.418529 5.938414 44 H 10.996142 7.013327 4.776368 5.203830 7.183511 45 H 4.590641 6.865311 5.958265 7.104030 6.722334 46 H 4.607388 5.586654 4.404879 5.952808 3.883357 47 H 2.679802 8.979461 7.721359 9.126865 8.224896 48 H 2.681572 8.064499 6.617468 8.284376 6.140704 36 37 38 39 40 36 H 0.000000 37 H 1.771966 0.000000 38 H 4.005700 4.830618 0.000000 39 H 3.176565 4.724370 2.454112 0.000000 40 H 4.994997 6.183783 6.094309 4.956672 0.000000 41 H 4.546938 6.313430 4.816790 2.503000 4.302945 42 H 6.460360 7.216137 4.545199 5.381283 4.686418 43 H 6.827295 5.586773 6.718850 8.405536 9.370723 44 H 7.337690 8.399442 3.723457 4.745146 7.182811 45 H 8.021425 6.738736 7.506160 9.384154 11.216188 46 H 5.579712 4.992199 4.333952 6.064317 9.510913 47 H 9.763453 8.551525 8.848271 10.824464 13.318692 48 H 7.897250 7.270897 6.398200 8.131588 11.939442 41 42 43 44 45 41 H 0.000000 42 H 6.262023 0.000000 43 H 10.534117 7.658527 0.000000 44 H 5.893832 4.171003 9.373971 0.000000 45 H 11.723741 9.251412 2.270197 10.152631 0.000000 46 H 8.541833 7.924794 4.798341 7.379438 4.300791 47 H 13.277086 11.113316 4.719341 11.286661 2.456302 48 H 10.588579 10.057702 6.352730 8.890159 4.962364 46 47 48 46 H 0.000000 47 H 4.961918 0.000000 48 H 2.482241 4.307520 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702960 0.0622954 0.0590257 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.5909881314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.001885 -0.001581 0.002224 Rot= 1.000000 0.000009 0.000016 0.000030 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1630 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2322 1699. Error on total polarization charges = 0.00528 SCF Done: E(RB3LYP) = -1795.43340976 A.U. after 10 cycles NFock= 10 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 -0.000123042 -0.000005669 -0.000019626 2 9 0.000113837 0.000106425 0.000018616 3 9 0.000062703 0.000005947 0.000028287 4 8 0.000057289 0.000417917 0.000034630 5 7 0.000008956 0.000066724 -0.000263549 6 7 0.000082095 0.000031582 0.000072572 7 7 0.000334754 -0.000277130 -0.000014306 8 7 -0.000102033 -0.000033617 0.000064279 9 7 -0.000121897 -0.000034748 0.000061484 10 6 0.000020723 -0.000125907 0.000163433 11 6 0.000032218 0.000087143 -0.000155312 12 6 -0.000179122 0.000066598 -0.000145937 13 6 0.000035697 -0.000010301 -0.000149351 14 6 0.000027638 0.000080136 0.000002169 15 6 0.000169466 -0.000059351 0.000045531 16 6 0.000049004 -0.000020605 0.000017509 17 6 0.000096311 -0.000018102 0.000115856 18 6 -0.000071631 0.000069255 -0.000152566 19 6 -0.000026373 0.000007358 -0.000082435 20 6 -0.000053988 -0.000041798 0.000062748 21 6 0.000137731 0.000346763 -0.000195823 22 6 -0.000035189 -0.000031615 0.000026912 23 6 -0.000072724 0.000010781 -0.000051831 24 6 0.000014464 0.000017230 -0.000085399 25 6 -0.000090540 -0.000264569 0.000301917 26 6 -0.000068007 0.000053778 -0.000156547 27 6 -0.000072377 -0.000089170 0.000193495 28 6 -0.000135101 0.000027419 -0.000145179 29 6 0.000100472 -0.000048084 0.000208880 30 6 0.000024574 0.000006794 0.000019202 31 6 0.000255440 0.000072211 -0.000117785 32 1 -0.000023027 -0.000039477 0.000048952 33 1 0.000039623 -0.000095748 -0.000006021 34 1 -0.000107933 -0.000082357 0.000094517 35 1 -0.000014408 0.000042408 0.000054965 36 1 -0.000080381 0.000030900 -0.000019757 37 1 0.000007785 -0.000030167 0.000018320 38 1 -0.000211723 -0.000223430 0.000041904 39 1 0.000042108 -0.000022303 0.000010313 40 1 0.000011642 0.000003935 -0.000023901 41 1 -0.000001739 -0.000004034 0.000033672 42 1 -0.000068481 0.000020544 0.000014630 43 1 -0.000018966 0.000002800 -0.000023665 44 1 -0.000011456 0.000012074 0.000030622 45 1 -0.000019547 -0.000023046 0.000039947 46 1 -0.000096790 -0.000031936 0.000020814 47 1 0.000037179 0.000023836 -0.000050673 48 1 0.000044769 0.000002608 0.000013487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417917 RMS 0.000106225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434646 RMS 0.000097940 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= -1.65D-05 DEPred=-2.68D-05 R= 6.16D-01 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 4.2426D-01 2.2309D-01 Trust test= 6.16D-01 RLast= 7.44D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00227 0.00241 0.00600 0.00641 0.00827 Eigenvalues --- 0.00907 0.01102 0.01157 0.01390 0.01576 Eigenvalues --- 0.01582 0.01653 0.01655 0.01720 0.01738 Eigenvalues --- 0.01901 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02110 0.02114 0.02129 0.02131 0.02139 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02236 0.02242 0.02310 0.02429 Eigenvalues --- 0.02474 0.02499 0.02737 0.03747 0.04669 Eigenvalues --- 0.04827 0.04975 0.05419 0.05523 0.05612 Eigenvalues --- 0.05802 0.06526 0.06818 0.09352 0.12723 Eigenvalues --- 0.13568 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16017 0.16219 0.16967 Eigenvalues --- 0.17062 0.18383 0.19153 0.21402 0.22093 Eigenvalues --- 0.22430 0.22776 0.23232 0.23612 0.23833 Eigenvalues --- 0.24014 0.24307 0.24622 0.24794 0.24991 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25433 Eigenvalues --- 0.25781 0.26713 0.27231 0.27732 0.28144 Eigenvalues --- 0.28537 0.29094 0.31284 0.32049 0.34418 Eigenvalues --- 0.34508 0.34525 0.34606 0.34774 0.35092 Eigenvalues --- 0.35241 0.35360 0.35420 0.35438 0.35532 Eigenvalues --- 0.35588 0.35610 0.35646 0.35864 0.35890 Eigenvalues --- 0.36023 0.37639 0.40653 0.41125 0.41765 Eigenvalues --- 0.42364 0.42476 0.43279 0.44684 0.45050 Eigenvalues --- 0.45891 0.46100 0.46451 0.46673 0.46863 Eigenvalues --- 0.47098 0.47547 0.47672 0.48511 0.50324 Eigenvalues --- 0.51655 0.51995 0.53745 0.54394 0.57805 Eigenvalues --- 0.60254 0.64380 1.25302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.58296546D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.04912 0.11519 0.16942 0.66626 Iteration 1 RMS(Cart)= 0.01368564 RMS(Int)= 0.00002916 Iteration 2 RMS(Cart)= 0.00006587 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34298 -0.00008 0.00158 -0.00198 -0.00040 3.34258 R2 3.26071 0.00006 0.00148 -0.00167 -0.00018 3.26053 R3 2.57603 0.00004 0.00114 -0.00130 -0.00015 2.57588 R4 2.54589 -0.00007 -0.00237 0.00272 0.00035 2.54624 R5 2.67102 -0.00007 -0.00225 0.00239 0.00014 2.67116 R6 1.84836 -0.00019 -0.00030 0.00023 -0.00006 1.84830 R7 2.57440 -0.00028 -0.00069 0.00038 -0.00031 2.57409 R8 2.75364 -0.00019 -0.00130 0.00137 0.00007 2.75371 R9 2.54836 0.00006 0.00163 -0.00172 -0.00010 2.54826 R10 2.45337 -0.00009 -0.00165 0.00183 0.00018 2.45355 R11 2.61645 -0.00023 -0.00101 0.00081 -0.00020 2.61625 R12 2.50826 0.00006 0.00048 -0.00045 0.00003 2.50830 R13 2.50603 -0.00027 -0.00227 0.00225 -0.00002 2.50601 R14 2.56744 -0.00008 -0.00095 0.00093 -0.00002 2.56742 R15 2.19971 -0.00014 -0.00041 0.00041 0.00001 2.19972 R16 2.97236 -0.00019 0.00044 -0.00130 -0.00085 2.97150 R17 2.93969 -0.00026 -0.00033 -0.00012 -0.00045 2.93924 R18 2.91543 -0.00025 -0.00038 0.00015 -0.00023 2.91520 R19 2.90998 -0.00013 -0.00035 0.00019 -0.00016 2.90981 R20 2.85723 -0.00005 -0.00056 0.00045 -0.00011 2.85712 R21 2.06641 0.00006 0.00091 -0.00088 0.00004 2.06645 R22 2.06340 0.00002 0.00015 -0.00010 0.00005 2.06345 R23 2.05829 0.00015 0.00040 -0.00030 0.00010 2.05838 R24 2.64183 -0.00015 -0.00064 0.00067 0.00004 2.64187 R25 2.64693 -0.00019 -0.00036 0.00018 -0.00018 2.64675 R26 2.06076 -0.00003 -0.00028 0.00033 0.00006 2.06082 R27 2.06481 0.00008 0.00022 -0.00019 0.00003 2.06484 R28 2.06607 0.00004 0.00016 -0.00012 0.00004 2.06611 R29 2.62211 0.00003 -0.00016 0.00026 0.00009 2.62220 R30 2.63527 0.00006 -0.00030 0.00043 0.00012 2.63540 R31 2.04683 0.00001 0.00019 -0.00019 -0.00000 2.04683 R32 2.59776 0.00008 0.00001 0.00012 0.00014 2.59789 R33 2.78622 -0.00004 -0.00011 0.00002 -0.00010 2.78613 R34 2.62652 -0.00003 0.00029 -0.00042 -0.00013 2.62639 R35 2.04657 -0.00003 -0.00006 0.00003 -0.00004 2.04653 R36 2.62478 -0.00004 0.00022 -0.00033 -0.00012 2.62466 R37 2.04820 -0.00003 0.00001 -0.00007 -0.00006 2.04814 R38 2.04240 0.00003 0.00032 -0.00036 -0.00003 2.04237 R39 2.04063 -0.00003 -0.00006 -0.00000 -0.00006 2.04058 R40 2.65806 -0.00011 -0.00098 0.00100 0.00002 2.65808 R41 2.65767 -0.00026 -0.00064 0.00034 -0.00031 2.65736 R42 2.04287 -0.00001 -0.00006 -0.00001 -0.00006 2.04281 R43 2.62236 0.00007 0.00003 0.00008 0.00011 2.62247 R44 2.04977 0.00005 0.00056 -0.00059 -0.00003 2.04973 R45 2.62420 0.00013 0.00012 0.00005 0.00017 2.62437 R46 2.04716 0.00007 0.00037 -0.00030 0.00008 2.04724 R47 2.65745 -0.00016 -0.00063 0.00050 -0.00014 2.65731 R48 2.04939 0.00000 0.00020 -0.00024 -0.00004 2.04936 R49 2.65526 -0.00011 -0.00047 0.00040 -0.00007 2.65519 R50 2.04960 -0.00001 0.00021 -0.00028 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Maximum Force 0.000435 0.000002 NO RMS Force 0.000098 0.000001 NO Maximum Displacement 0.094642 0.000006 NO RMS Displacement 0.013696 0.000004 NO Predicted change in Energy=-1.273681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748489 -1.805126 2.567776 2 9 0 -3.568794 -1.079582 1.768527 3 9 0 -7.065162 -1.110506 -1.367710 4 8 0 -0.888251 0.243857 -1.307549 5 7 0 -2.088593 2.059347 0.686917 6 7 0 1.544422 -1.031592 0.242962 7 7 0 -1.769830 2.759084 -0.437457 8 7 0 -3.417781 3.811386 0.704430 9 7 0 8.645314 1.054300 -1.627064 10 6 0 -1.569105 -0.230978 -0.163435 11 6 0 -0.896416 -1.592410 0.244730 12 6 0 -1.412780 0.803756 0.987256 13 6 0 -3.060395 -0.470192 -0.477469 14 6 0 -0.811372 -2.557247 -0.952292 15 6 0 0.472234 -1.420114 0.863613 16 6 0 -3.986452 -0.879641 0.486490 17 6 0 -3.558025 -0.289630 -1.774173 18 6 0 2.655006 -1.002907 1.069102 19 6 0 -5.330532 -1.101575 0.222581 20 6 0 -4.899665 -0.499610 -2.091663 21 6 0 -3.073467 2.702954 1.345855 22 6 0 2.410758 -1.389176 2.365661 23 6 0 -5.764844 -0.902286 -1.082512 24 6 0 3.948576 -0.571271 0.508665 25 6 0 -2.597124 3.795369 -0.378215 26 6 0 5.136688 -0.623171 1.259804 27 6 0 4.007507 -0.091847 -0.811986 28 6 0 6.343678 -0.206369 0.716390 29 6 0 5.210323 0.326816 -1.365697 30 6 0 6.390115 0.273820 -0.604455 31 6 0 7.633928 0.704337 -1.169229 32 1 0 -1.542777 -2.033825 1.008374 33 1 0 -0.349554 1.011033 1.124740 34 1 0 -1.829447 0.424384 1.919420 35 1 0 -0.156201 -2.147764 -1.721932 36 1 0 -1.800867 -2.726225 -1.383873 37 1 0 -0.409379 -3.520550 -0.626962 38 1 0 -1.054199 1.205521 -1.373097 39 1 0 -2.861357 0.016359 -2.545025 40 1 0 -6.008532 -1.416744 1.006050 41 1 0 -5.273275 -0.356794 -3.098988 42 1 0 -3.494136 2.338149 2.272155 43 1 0 3.097313 -1.447778 3.197066 44 1 0 -2.600892 4.561578 -1.140769 45 1 0 5.124840 -0.998409 2.277434 46 1 0 3.094511 -0.052064 -1.393797 47 1 0 7.253384 -0.252168 1.304963 48 1 0 5.243716 0.696312 -2.384835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450185 0.000000 3 F 8.776313 4.696970 0.000000 4 O 4.679250 4.289410 6.323934 0.000000 5 N 5.149837 3.635072 6.247855 2.952071 0.000000 6 N 2.576165 5.336162 8.759304 3.154164 4.790595 7 N 6.017089 4.778911 6.624170 2.803678 1.362152 8 N 7.237062 5.007662 6.467006 4.813922 2.199247 9 N 9.387909 12.855657 15.861043 9.573284 11.026395 10 C 3.912633 2.907122 5.694777 1.413516 2.497710 11 C 2.854383 3.118743 6.394186 2.404477 3.866801 12 C 3.738368 2.967447 6.415581 2.419658 1.457201 13 C 5.056003 2.382084 4.152190 2.432510 2.949366 14 C 3.922974 4.146050 6.432380 2.824589 5.062731 15 C 1.768820 4.155086 7.866829 3.055104 4.323854 16 C 5.254326 1.363097 3.601362 3.752289 3.504239 17 C 6.300421 3.629720 3.624784 2.762253 3.705926 18 C 2.554288 6.263447 10.021542 4.444948 5.659082 19 C 6.553581 2.343961 2.353305 4.887264 4.551615 20 C 7.437498 4.124155 2.363615 4.154398 4.708597 21 C 6.035165 3.838173 6.151385 4.226450 1.348482 22 C 1.725399 6.017263 10.188658 5.200262 5.912246 23 C 7.520853 3.603123 1.347412 5.014524 5.041525 24 C 4.000362 7.639142 11.185436 5.230484 6.587818 25 C 7.158040 5.414590 6.708954 4.049340 2.099257 26 C 4.729069 8.732269 12.491055 6.606279 7.728441 27 C 4.997931 8.064428 11.133305 4.932213 6.636022 28 C 6.106537 10.006328 13.599923 7.523286 8.731412 29 C 6.318651 9.427312 12.359345 6.099415 7.777472 30 C 6.798015 10.326791 13.547819 7.312308 8.760380 31 C 8.226292 11.718095 14.812032 8.535731 9.990433 32 H 2.780996 2.364986 6.082353 3.313568 4.141897 33 H 3.349448 3.892125 7.470785 2.606681 2.077236 34 H 3.469414 2.304346 6.369758 3.366269 2.063813 35 H 4.397437 4.997010 6.995364 2.535244 5.218858 36 H 4.791990 3.971728 5.506687 3.108066 5.222323 37 H 3.806532 4.656028 7.117335 3.855292 5.973382 38 H 5.276756 4.627600 6.441714 0.978076 2.458180 39 H 6.518399 4.506472 4.508643 2.340139 3.900822 40 H 6.946018 2.578250 2.616292 5.858977 5.248903 41 H 8.394731 5.207723 2.603125 4.774774 5.505725 42 H 5.937506 3.455445 6.155815 4.898058 2.136880 43 H 2.457779 6.827391 11.145708 6.248032 6.744954 44 H 8.093613 6.420554 7.221754 4.647975 3.140707 45 H 4.459545 8.708894 12.723827 7.110034 7.994575 46 H 4.926571 7.446860 10.214692 3.994671 5.970930 47 H 6.805883 10.863657 14.591116 8.564898 9.643528 48 H 7.140911 9.902754 12.482291 6.242297 8.065748 6 7 8 9 10 6 N 0.000000 7 N 5.080990 0.000000 8 N 6.949162 2.264285 0.000000 9 N 7.633519 10.620578 12.591888 0.000000 10 C 3.240400 3.009293 4.528962 10.398486 0.000000 11 C 2.504438 4.490404 5.980771 10.077365 1.572452 12 C 3.559146 2.445526 3.625722 10.395321 1.555378 13 C 4.694521 3.477841 4.456066 11.860408 1.542656 14 C 3.050577 5.426516 7.077965 10.145319 2.570600 15 C 1.298362 4.917858 6.521208 8.895247 2.576032 16 C 5.538317 4.359748 4.730393 12.952558 2.585871 17 C 5.536633 3.778770 4.793900 12.277999 2.560023 18 C 1.384460 6.000123 7.758167 6.883691 4.467454 19 C 6.875341 5.293291 5.294146 14.261601 3.880114 20 C 6.874571 4.811584 5.347785 13.641735 3.857830 21 C 6.040538 2.209711 1.326123 12.201891 3.626157 22 C 2.320400 6.522488 7.986076 7.796289 4.855621 23 C 7.429601 5.457276 5.560627 14.552575 4.347365 24 C 2.462205 6.684803 8.573752 5.409543 5.568871 25 C 6.390448 1.327333 1.358622 11.638965 4.161060 26 C 3.755683 7.875299 9.651563 4.843384 6.866373 27 C 2.839511 6.453348 8.524650 4.846365 5.615922 28 C 4.892646 8.715176 10.555974 3.518322 7.961585 29 C 4.227515 7.449839 9.532672 3.520896 6.907765 30 C 5.089495 8.531655 10.508205 2.596305 7.987397 31 C 6.487667 9.653401 11.632052 1.164039 9.304959 32 H 3.334835 5.011382 6.146097 10.967189 2.150369 33 H 2.921814 2.741045 4.175243 9.406484 2.165477 34 H 4.038981 3.318018 3.933292 11.076776 2.198991 35 H 2.828208 5.322671 7.213640 9.366369 2.845924 36 H 4.087705 5.566442 7.050941 11.111895 2.787372 37 H 3.281618 6.428105 8.036192 10.193965 3.518680 38 H 3.790666 1.949643 4.085728 9.704016 1.947290 39 H 5.318079 3.627094 5.027007 11.589800 2.720857 40 H 7.601168 6.122732 5.842629 15.092202 4.741545 41 H 7.622661 5.391341 5.939913 14.067155 4.728020 42 H 6.392170 3.239199 2.152677 12.814773 4.029671 43 H 3.363245 7.388946 8.736045 7.766141 5.877842 44 H 7.098020 2.105777 2.152871 11.790446 4.998835 45 H 4.118200 8.308180 9.928990 5.643798 7.166289 46 H 2.457892 5.699031 7.857401 5.664792 4.826502 47 H 5.858976 9.670681 11.434460 3.498730 8.943878 48 H 4.855486 7.565523 9.709211 3.503319 7.225581 11 12 13 14 15 11 C 0.000000 12 C 2.561169 0.000000 13 C 2.542391 2.546173 0.000000 14 C 1.539807 3.926816 3.104733 0.000000 15 C 1.511921 2.917904 3.896194 2.497644 0.000000 16 C 3.180379 3.115827 1.398016 3.868538 4.507129 17 C 3.585717 3.663749 1.400599 3.655363 4.947615 18 C 3.693197 4.451698 5.944871 4.303230 2.231767 19 C 4.461255 4.423098 2.458097 4.891025 5.846750 20 C 4.762242 4.830825 2.447325 4.716586 6.199862 21 C 4.939856 2.548220 3.659718 6.169949 5.459326 22 C 3.934088 4.618268 6.233894 4.770254 2.452545 23 C 5.093077 5.112238 2.804787 5.224246 6.554136 24 C 4.958461 5.555528 7.078726 5.360560 3.596036 25 C 5.684068 3.495272 4.291792 6.623761 6.177731 26 C 6.194202 6.708646 8.380554 6.634262 4.748601 27 C 5.236105 5.780907 7.085922 5.414747 4.131595 28 C 7.386646 7.826645 9.483222 7.714005 5.997391 29 C 6.600694 7.044811 8.356372 6.689509 5.520061 30 C 7.569509 7.981200 9.480603 7.745796 6.328187 31 C 8.946569 9.300712 10.780844 9.055832 7.741808 32 H 1.093518 2.840636 2.637393 2.157112 2.111366 33 H 2.802034 1.091933 3.479909 4.154512 2.579535 34 H 2.782552 1.089249 2.839116 4.263019 3.132833 35 H 2.173498 4.198828 3.577329 1.090537 2.758522 36 H 2.180806 4.270085 2.738186 1.092665 3.453130 37 H 2.171353 4.723572 4.044122 1.093339 2.722294 38 H 3.235842 2.421004 2.763147 3.794004 3.771846 39 H 3.772514 3.898125 2.133339 3.655501 4.979468 40 H 5.171480 5.104107 3.433410 5.669773 6.482333 41 H 5.644828 5.740007 3.432499 5.418383 7.060009 42 H 5.129122 2.887450 3.954155 6.446641 5.642749 43 H 4.968609 5.503963 7.237075 5.807401 3.512379 44 H 6.534249 4.478987 5.096058 7.342723 7.017285 45 H 6.382808 6.903103 8.652548 6.935396 4.880929 46 H 4.580931 5.168899 6.236775 4.661201 3.720725 47 H 8.327039 8.736036 10.468937 8.686132 6.895135 48 H 7.060742 7.462672 8.599827 7.021532 6.148065 16 17 18 19 20 16 C 0.000000 17 C 2.375344 0.000000 18 C 6.668103 6.869843 0.000000 19 C 1.387608 2.790711 8.030888 0.000000 20 C 2.761386 1.394593 8.204682 2.429760 0.000000 21 C 3.795660 4.350280 6.828280 4.564047 5.040629 22 C 6.686943 7.346672 1.374746 8.037604 8.608214 23 C 2.371700 2.392445 8.690999 1.389824 1.388910 24 C 7.941049 7.851098 1.474355 9.298652 9.222701 25 C 4.953147 4.422584 7.259687 5.640260 5.165699 26 C 9.159447 9.214895 2.517798 10.529359 10.581870 27 C 8.136955 7.629036 2.489534 9.449278 9.007861 28 C 10.354600 10.210463 3.790142 11.718892 11.592408 29 C 9.458689 8.799476 3.771744 10.755118 10.169654 30 C 10.497323 10.032508 4.287408 11.830016 11.413550 31 C 11.844139 11.252277 5.719657 13.163423 12.625028 32 H 2.752463 3.853052 4.322946 3.979152 4.820035 33 H 4.148378 4.515497 3.617517 5.485176 5.773284 34 H 2.899386 4.140100 4.782314 4.179164 5.135055 35 H 4.599575 3.876571 4.123524 5.625776 5.035233 36 H 3.418320 3.029345 5.370449 4.204607 3.880893 37 H 4.583626 4.654987 4.313423 5.548956 5.606612 38 H 4.050193 2.943719 4.959808 5.114284 4.267483 39 H 3.355404 1.083138 6.673162 3.873790 2.150920 40 H 2.155744 3.873630 8.673646 1.082977 3.415633 41 H 3.845118 2.168346 8.980427 3.404526 1.083828 42 H 3.712835 4.825150 7.100841 4.405088 5.391780 43 H 7.605901 8.387374 2.218508 8.944048 9.634383 44 H 5.845905 4.985130 7.966899 6.432803 5.639519 45 H 9.286400 9.607811 2.749575 10.655884 10.946621 46 H 7.372950 6.667635 2.676404 8.642656 8.037049 47 H 11.287052 11.241399 4.665224 12.658910 12.621208 48 H 9.794086 8.877817 4.638798 11.038376 10.217845 21 22 23 24 25 21 C 0.000000 22 C 6.918255 0.000000 23 C 5.112556 8.886362 0.000000 24 C 7.792979 2.546035 9.848450 0.000000 25 C 2.095875 7.712798 5.709505 7.918352 0.000000 26 C 8.858733 3.039800 11.153822 1.406596 9.056404 27 C 7.912483 3.785514 9.809630 1.406214 7.675921 28 C 9.876387 4.425719 12.261185 2.431628 9.856471 29 C 9.034364 4.970436 11.047406 2.431418 8.600129 30 C 9.963122 5.236644 12.221080 2.813241 9.655204 31 C 11.178928 6.645281 13.495031 4.245506 10.717025 32 H 4.989386 4.229449 4.845414 5.704712 6.083895 33 H 3.214217 3.862669 6.152896 4.621380 3.881105 34 H 2.658654 4.633300 5.124354 6.030515 4.151143 35 H 6.438262 4.886015 5.780740 4.930526 6.563880 36 H 6.208615 5.795212 4.373864 6.425078 6.646545 37 H 7.051338 4.631600 5.978615 5.383277 7.640077 38 H 3.703032 5.719851 5.168894 5.632564 3.174543 39 H 4.733047 7.340679 3.378327 7.486356 4.364150 40 H 5.069713 8.528408 2.164750 10.005310 6.381224 41 H 5.827336 9.485386 2.146014 9.904731 5.639579 42 H 1.080775 6.983514 5.187516 8.183434 3.154771 43 H 7.663816 1.079827 9.856479 2.953035 8.526420 44 H 3.140241 8.533649 6.314095 8.483060 1.081008 45 H 9.043238 2.743488 11.396653 2.166700 9.468976 46 H 7.289703 4.048323 8.905501 2.149038 6.944700 47 H 10.741428 5.086148 13.251301 3.414333 10.781844 48 H 9.333820 5.911187 11.199998 3.414161 8.666571 26 27 28 29 30 26 C 0.000000 27 C 2.418609 0.000000 28 C 1.387749 2.794055 0.000000 29 C 2.793054 1.388755 2.429787 0.000000 30 C 2.418912 2.419422 1.406190 1.405065 0.000000 31 C 3.728095 3.729941 2.459612 2.460688 1.432266 32 H 6.831428 6.155537 8.100680 7.537453 8.417673 33 H 5.726055 4.894000 6.815290 6.130470 6.996909 34 H 7.075274 6.465068 8.285234 7.769162 8.599641 35 H 6.263370 4.731940 7.208526 5.920306 7.068739 36 H 7.716316 6.403453 8.780341 7.647102 8.757851 37 H 6.535561 5.594562 7.641477 6.850475 7.786583 38 H 6.971611 5.255367 7.815880 6.325853 7.541664 39 H 8.880003 7.084944 9.768271 8.163285 9.456312 40 H 11.176318 10.265557 12.414750 11.598616 12.616584 41 H 11.288815 9.562086 12.228382 10.647884 11.943828 42 H 9.180707 8.467080 10.279959 9.646089 10.499274 43 H 2.931214 4.328915 4.270098 5.332242 5.315827 44 H 9.618446 8.089091 10.304741 8.888131 9.975505 45 H 1.084673 3.408050 2.133015 3.877619 3.394816 46 H 3.396800 1.083351 3.877343 2.149651 3.404448 47 H 2.149439 3.878517 1.084473 3.412000 2.160504 48 H 3.877613 2.150177 3.412089 1.084567 2.159279 31 32 33 34 35 31 C 0.000000 32 H 9.820967 0.000000 33 H 8.312180 3.272382 0.000000 34 H 9.958594 2.637229 1.779258 0.000000 35 H 8.314209 3.064334 4.256633 4.761842 0.000000 36 H 10.041424 2.503772 4.729328 4.564964 1.775902 37 H 9.101567 2.483800 4.858733 4.905421 1.774148 38 H 8.704959 4.050119 2.602603 3.471577 3.488926 39 H 10.607410 4.309124 4.556941 4.600282 3.560728 40 H 13.976679 4.508189 6.158915 4.657119 6.498158 41 H 13.093733 5.796504 6.629771 6.136335 5.593595 42 H 11.762069 4.951676 3.600860 2.560880 6.871532 43 H 6.654098 5.163745 4.713934 5.423129 5.939012 44 H 10.937580 7.016962 4.775712 5.203485 7.164463 45 H 4.590682 6.865837 5.944371 7.107364 6.723491 46 H 4.607481 5.585897 4.397134 5.953971 3.881592 47 H 2.679803 8.979684 7.709269 9.128697 8.225407 48 H 2.681581 8.063746 6.610660 8.284334 6.138999 36 37 38 39 40 36 H 0.000000 37 H 1.772035 0.000000 38 H 4.002031 4.827862 0.000000 39 H 3.161436 4.711782 2.460354 0.000000 40 H 5.013075 6.200261 6.089501 4.956675 0.000000 41 H 4.540202 6.306960 4.818726 2.502691 4.302956 42 H 6.471597 7.228067 4.530341 5.384825 4.693020 43 H 6.827269 5.587169 6.720226 8.403634 9.365785 44 H 7.335612 8.389727 3.702614 4.764324 7.208410 45 H 8.022215 6.739755 7.507610 9.384307 11.213536 46 H 5.578168 4.989557 4.335175 6.066496 9.512466 47 H 9.763722 8.551760 8.849452 10.826011 13.316307 48 H 7.895684 7.268392 6.398956 8.135122 11.940527 41 42 43 44 45 41 H 0.000000 42 H 6.267154 0.000000 43 H 10.530777 7.657408 0.000000 44 H 5.930146 4.170080 9.348728 0.000000 45 H 11.723411 9.242261 2.271238 10.113580 0.000000 46 H 8.545196 7.909651 4.798339 7.333984 4.300668 47 H 13.278664 11.097495 4.720431 11.236570 2.456273 48 H 10.593684 10.036595 6.353093 8.833224 4.962154 46 47 48 46 H 0.000000 47 H 4.961812 0.000000 48 H 2.482197 4.307319 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700217 0.0624123 0.0590707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.9579889825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000048 0.000358 0.000921 Rot= 1.000000 -0.000073 -0.000062 -0.000004 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3379. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3140 1671. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1632 726. Error on total polarization charges = 0.00528 SCF Done: E(RB3LYP) = -1795.43341401 A.U. after 10 cycles NFock= 10 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 -0.000111892 -0.000021310 -0.000016539 2 9 0.000082270 -0.000092212 0.000036113 3 9 0.000181519 0.000034570 0.000055353 4 8 -0.000049248 -0.000238100 0.000103777 5 7 -0.000085447 -0.000341046 0.000027589 6 7 -0.000060536 -0.000094037 0.000140927 7 7 -0.000136061 0.000266423 0.000271723 8 7 0.000243632 -0.000208416 -0.000124471 9 7 -0.000132999 -0.000041441 0.000061998 10 6 0.000116186 0.000101692 -0.000116183 11 6 0.000050437 -0.000005127 -0.000113789 12 6 0.000022543 0.000154079 0.000002666 13 6 0.000044821 0.000006561 -0.000065018 14 6 -0.000001269 0.000000908 -0.000029523 15 6 0.000167907 -0.000111200 -0.000005933 16 6 -0.000023031 -0.000001343 -0.000055024 17 6 0.000013021 -0.000048015 0.000005803 18 6 -0.000014381 0.000111214 -0.000037393 19 6 0.000053803 0.000025232 -0.000013944 20 6 0.000022401 -0.000033490 0.000074760 21 6 0.000095901 0.000210760 0.000005095 22 6 0.000037394 -0.000023719 -0.000010186 23 6 -0.000257649 -0.000040684 -0.000118838 24 6 0.000079325 -0.000003565 -0.000016580 25 6 -0.000218485 0.000216641 -0.000138648 26 6 -0.000034377 0.000058351 -0.000148517 27 6 -0.000034639 -0.000016802 0.000016284 28 6 -0.000173039 -0.000005307 -0.000078194 29 6 0.000037520 -0.000069936 0.000227938 30 6 0.000033813 0.000020442 -0.000033799 31 6 0.000235016 0.000072383 -0.000095362 32 1 -0.000043815 -0.000062285 0.000117995 33 1 -0.000036604 0.000002126 -0.000049958 34 1 -0.000024247 -0.000008784 -0.000001916 35 1 -0.000037415 0.000052701 0.000105868 36 1 -0.000084923 0.000024788 -0.000020121 37 1 -0.000020655 -0.000029908 0.000022629 38 1 0.000046679 0.000116297 -0.000078761 39 1 0.000084881 0.000035225 0.000044693 40 1 -0.000002958 0.000004387 -0.000017572 41 1 -0.000023051 -0.000005225 0.000019892 42 1 -0.000038237 -0.000019344 0.000035331 43 1 0.000018798 -0.000004188 -0.000026070 44 1 -0.000011990 0.000033857 -0.000011868 45 1 -0.000023198 -0.000026600 0.000056563 46 1 -0.000070698 -0.000028635 0.000035089 47 1 0.000043511 0.000020202 -0.000033529 48 1 0.000039468 0.000011881 -0.000010350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341046 RMS 0.000095500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369699 RMS 0.000083850 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= -4.25D-06 DEPred=-1.27D-05 R= 3.34D-01 Trust test= 3.34D-01 RLast= 4.78D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00359 0.00619 0.00687 0.00794 Eigenvalues --- 0.00947 0.01100 0.01156 0.01436 0.01572 Eigenvalues --- 0.01602 0.01654 0.01655 0.01732 0.01751 Eigenvalues --- 0.01901 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02105 0.02114 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02265 0.02344 0.02428 Eigenvalues --- 0.02481 0.02500 0.02808 0.03761 0.04699 Eigenvalues --- 0.04824 0.05091 0.05469 0.05527 0.05611 Eigenvalues --- 0.05805 0.06584 0.07339 0.09352 0.12854 Eigenvalues --- 0.14503 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16010 0.16048 0.16200 0.16974 Eigenvalues --- 0.17412 0.18952 0.19162 0.21675 0.22130 Eigenvalues --- 0.22433 0.22850 0.23158 0.23621 0.23842 Eigenvalues --- 0.24115 0.24213 0.24739 0.24801 0.24993 Eigenvalues --- 0.25000 0.25000 0.25000 0.25087 0.25424 Eigenvalues --- 0.25692 0.26403 0.26971 0.28015 0.28515 Eigenvalues --- 0.28962 0.30873 0.31477 0.32091 0.34418 Eigenvalues --- 0.34496 0.34554 0.34624 0.34840 0.35101 Eigenvalues --- 0.35224 0.35366 0.35418 0.35438 0.35531 Eigenvalues --- 0.35577 0.35611 0.35644 0.35874 0.35896 Eigenvalues --- 0.36018 0.38449 0.40663 0.41123 0.41780 Eigenvalues --- 0.42414 0.42462 0.43238 0.44680 0.45004 Eigenvalues --- 0.45727 0.46095 0.46650 0.46704 0.46924 Eigenvalues --- 0.47200 0.47530 0.47627 0.48310 0.50445 Eigenvalues --- 0.51648 0.52212 0.53585 0.54556 0.57611 Eigenvalues --- 0.60313 0.64473 1.25428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.16197156D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43188 0.34649 0.21445 0.04326 -0.03608 Iteration 1 RMS(Cart)= 0.01093427 RMS(Int)= 0.00001147 Iteration 2 RMS(Cart)= 0.00003801 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34258 -0.00003 0.00024 -0.00026 -0.00002 3.34257 R2 3.26053 0.00012 0.00010 0.00016 0.00026 3.26080 R3 2.57588 0.00007 0.00007 0.00005 0.00012 2.57600 R4 2.54624 -0.00019 -0.00018 -0.00009 -0.00027 2.54597 R5 2.67116 -0.00006 0.00006 -0.00029 -0.00022 2.67093 R6 1.84830 0.00011 0.00003 -0.00000 0.00003 1.84832 R7 2.57409 0.00013 0.00034 -0.00038 -0.00004 2.57405 R8 2.75371 0.00020 -0.00006 0.00015 0.00010 2.75381 R9 2.54826 0.00002 -0.00005 0.00019 0.00014 2.54840 R10 2.45355 -0.00016 -0.00006 -0.00015 -0.00021 2.45334 R11 2.61625 -0.00010 0.00026 -0.00051 -0.00025 2.61600 R12 2.50830 0.00006 -0.00008 0.00017 0.00010 2.50839 R13 2.50601 -0.00003 0.00019 -0.00043 -0.00024 2.50576 R14 2.56742 -0.00022 0.00010 -0.00037 -0.00027 2.56716 R15 2.19972 -0.00015 0.00001 -0.00010 -0.00009 2.19963 R16 2.97150 0.00014 0.00084 -0.00080 0.00004 2.97154 R17 2.93924 0.00019 0.00038 -0.00028 0.00011 2.93934 R18 2.91520 -0.00015 0.00013 -0.00048 -0.00035 2.91485 R19 2.90981 -0.00010 0.00014 -0.00038 -0.00024 2.90958 R20 2.85712 0.00003 0.00017 -0.00021 -0.00004 2.85707 R21 2.06645 0.00013 -0.00011 0.00034 0.00024 2.06669 R22 2.06345 -0.00004 -0.00007 0.00005 -0.00002 2.06343 R23 2.05838 0.00001 -0.00007 0.00018 0.00011 2.05849 R24 2.64187 -0.00006 -0.00005 -0.00008 -0.00013 2.64174 R25 2.64675 -0.00011 0.00017 -0.00037 -0.00020 2.64655 R26 2.06082 -0.00008 -0.00006 -0.00005 -0.00011 2.06071 R27 2.06484 0.00008 -0.00001 0.00014 0.00014 2.06497 R28 2.06611 0.00003 -0.00004 0.00010 0.00006 2.06617 R29 2.62220 -0.00000 -0.00008 0.00009 0.00001 2.62220 R30 2.63540 0.00003 -0.00009 0.00012 0.00003 2.63543 R31 2.04683 0.00003 -0.00001 0.00007 0.00005 2.04689 R32 2.59789 0.00001 -0.00013 0.00018 0.00005 2.59794 R33 2.78613 0.00000 0.00011 -0.00014 -0.00004 2.78609 R34 2.62639 0.00002 0.00011 -0.00010 0.00001 2.62640 R35 2.04653 -0.00001 0.00004 -0.00007 -0.00003 2.04650 R36 2.62466 -0.00002 0.00010 -0.00013 -0.00003 2.62463 R37 2.04814 -0.00001 0.00006 -0.00009 -0.00003 2.04811 R38 2.04237 0.00005 0.00002 0.00006 0.00008 2.04245 R39 2.04058 -0.00001 0.00006 -0.00009 -0.00003 2.04055 R40 2.65808 -0.00011 0.00003 -0.00023 -0.00019 2.65789 R41 2.65736 -0.00012 0.00032 -0.00058 -0.00026 2.65710 R42 2.04281 0.00003 0.00008 -0.00006 0.00002 2.04283 R43 2.62247 0.00000 -0.00011 0.00014 0.00003 2.62250 R44 2.04973 0.00006 0.00000 0.00012 0.00012 2.04985 R45 2.62437 0.00005 -0.00016 0.00027 0.00011 2.62448 R46 2.04724 0.00004 -0.00009 0.00020 0.00010 2.04734 R47 2.65731 -0.00009 0.00016 -0.00035 -0.00019 2.65713 R48 2.04936 0.00002 0.00002 0.00000 0.00003 2.04939 R49 2.65519 -0.00008 0.00008 -0.00022 -0.00014 2.65505 R50 2.04953 0.00001 0.00005 -0.00004 0.00002 2.04955 R51 2.70659 0.00011 -0.00014 0.00036 0.00022 2.70681 A1 1.55593 -0.00005 0.00019 -0.00038 -0.00019 1.55574 A2 1.87843 0.00018 0.00071 -0.00050 0.00021 1.87864 A3 2.09928 0.00036 0.00024 0.00009 0.00033 2.09961 A4 1.90613 -0.00027 -0.00019 -0.00017 -0.00036 1.90577 A5 2.27740 -0.00009 -0.00004 0.00010 0.00006 2.27747 A6 1.96426 0.00010 0.00026 -0.00013 0.00013 1.96439 A7 1.79093 0.00025 0.00087 -0.00070 0.00017 1.79110 A8 1.79133 0.00019 0.00110 -0.00113 -0.00003 1.79130 A9 1.87013 -0.00001 0.00050 -0.00054 -0.00004 1.87010 A10 1.90384 0.00001 0.00047 -0.00017 0.00029 1.90414 A11 1.93153 0.00003 -0.00021 0.00010 -0.00011 1.93141 A12 1.91873 0.00020 0.00013 0.00060 0.00074 1.91946 A13 1.90936 -0.00024 -0.00059 -0.00035 -0.00094 1.90842 A14 1.92935 0.00002 -0.00026 0.00033 0.00007 1.92942 A15 1.94373 -0.00022 0.00005 -0.00083 -0.00078 1.94295 A16 1.97670 0.00021 0.00066 -0.00023 0.00042 1.97712 A17 1.85240 0.00002 -0.00029 0.00050 0.00021 1.85261 A18 1.91731 0.00001 0.00016 -0.00017 -0.00001 1.91730 A19 1.89926 0.00003 -0.00040 0.00039 -0.00001 1.89925 A20 1.87048 -0.00006 -0.00025 0.00045 0.00020 1.87068 A21 1.95425 0.00037 0.00042 0.00010 0.00051 1.95477 A22 1.89017 -0.00003 -0.00011 0.00038 0.00027 1.89044 A23 1.87452 -0.00020 -0.00020 -0.00011 -0.00031 1.87421 A24 1.89367 -0.00011 0.00017 -0.00047 -0.00029 1.89338 A25 1.94225 -0.00010 -0.00023 -0.00007 -0.00030 1.94196 A26 1.90798 0.00007 -0.00006 0.00020 0.00013 1.90812 A27 2.14767 0.00001 0.00001 -0.00008 -0.00007 2.14760 A28 2.10824 -0.00006 0.00001 -0.00006 -0.00006 2.10819 A29 2.02726 0.00005 -0.00002 0.00013 0.00012 2.02738 A30 1.92467 -0.00013 0.00002 -0.00065 -0.00063 1.92405 A31 1.93257 -0.00003 -0.00002 -0.00010 -0.00013 1.93245 A32 1.91884 0.00002 -0.00002 0.00019 0.00018 1.91902 A33 1.90008 0.00006 0.00002 0.00010 0.00012 1.90021 A34 1.89646 0.00007 0.00008 0.00021 0.00029 1.89675 A35 1.89045 0.00002 -0.00008 0.00026 0.00018 1.89063 A36 1.97873 0.00001 -0.00033 0.00044 0.00011 1.97884 A37 2.10708 0.00010 0.00019 0.00002 0.00021 2.10729 A38 2.19688 -0.00011 0.00011 -0.00041 -0.00030 2.19658 A39 2.08118 -0.00004 -0.00002 -0.00013 -0.00016 2.08102 A40 2.04004 0.00007 -0.00002 0.00024 0.00022 2.04026 A41 2.16197 -0.00003 0.00004 -0.00010 -0.00006 2.16190 A42 2.13314 -0.00002 -0.00001 -0.00009 -0.00010 2.13304 A43 2.05645 -0.00008 -0.00011 -0.00024 -0.00034 2.05610 A44 2.09357 0.00011 0.00011 0.00033 0.00044 2.09401 A45 1.99813 -0.00005 -0.00005 -0.00008 -0.00012 1.99800 A46 2.07493 -0.00008 0.00033 -0.00069 -0.00036 2.07457 A47 2.21011 0.00013 -0.00028 0.00077 0.00048 2.21060 A48 2.04694 0.00002 0.00002 0.00006 0.00008 2.04702 A49 2.11223 0.00000 0.00000 0.00003 0.00003 2.11227 A50 2.12401 -0.00003 -0.00002 -0.00009 -0.00011 2.12390 A51 2.06861 0.00003 0.00001 0.00011 0.00012 2.06874 A52 2.12160 0.00002 0.00006 0.00002 0.00008 2.12168 A53 2.09297 -0.00004 -0.00008 -0.00013 -0.00020 2.09277 A54 1.93073 0.00006 -0.00056 0.00083 0.00027 1.93100 A55 2.14359 -0.00002 0.00002 -0.00003 -0.00001 2.14358 A56 2.20884 -0.00004 0.00054 -0.00079 -0.00025 2.20859 A57 1.92771 -0.00001 -0.00007 0.00014 0.00007 1.92778 A58 2.10512 0.00004 0.00016 -0.00010 0.00006 2.10519 A59 2.25034 -0.00002 -0.00009 -0.00004 -0.00013 2.25021 A60 2.06937 0.00001 0.00005 -0.00002 0.00003 2.06940 A61 2.08537 0.00004 -0.00001 0.00013 0.00013 2.08549 A62 2.12845 -0.00005 -0.00005 -0.00011 -0.00016 2.12829 A63 2.12622 0.00010 -0.00038 0.00079 0.00041 2.12663 A64 2.08699 -0.00008 0.00025 -0.00058 -0.00032 2.08667 A65 2.06997 -0.00002 0.00013 -0.00021 -0.00009 2.06989 A66 2.00562 -0.00023 -0.00122 0.00118 -0.00004 2.00558 A67 2.12241 0.00013 0.00054 -0.00042 0.00012 2.12253 A68 2.15515 0.00010 0.00069 -0.00077 -0.00008 2.15507 A69 2.11117 0.00002 -0.00007 0.00013 0.00006 2.11123 A70 2.09965 -0.00003 0.00003 -0.00018 -0.00014 2.09951 A71 2.07234 0.00001 0.00004 0.00005 0.00009 2.07243 A72 2.11009 -0.00003 -0.00005 -0.00006 -0.00011 2.10997 A73 2.07324 -0.00006 0.00010 -0.00045 -0.00035 2.07290 A74 2.09985 0.00009 -0.00005 0.00051 0.00046 2.10031 A75 2.09335 0.00007 -0.00009 0.00032 0.00023 2.09358 A76 2.09946 0.00002 -0.00006 0.00025 0.00019 2.09964 A77 2.09037 -0.00009 0.00016 -0.00057 -0.00041 2.08996 A78 2.09424 0.00010 -0.00014 0.00050 0.00036 2.09460 A79 2.09905 -0.00001 0.00001 0.00002 0.00003 2.09909 A80 2.08989 -0.00009 0.00013 -0.00052 -0.00040 2.08950 A81 2.08754 -0.00013 0.00022 -0.00067 -0.00045 2.08709 A82 2.09637 0.00005 -0.00011 0.00028 0.00017 2.09654 A83 2.09927 0.00008 -0.00011 0.00039 0.00028 2.09955 A84 3.14054 -0.00000 0.00002 -0.00015 -0.00012 3.14042 A85 3.14120 -0.00001 -0.00003 -0.00023 -0.00026 3.14094 D1 0.00628 0.00000 0.00008 -0.00019 -0.00011 0.00617 D2 3.11606 0.00000 -0.00091 0.00157 0.00067 3.11673 D3 -0.00435 0.00001 0.00028 0.00000 0.00028 -0.00407 D4 3.13274 0.00001 0.00020 -0.00004 0.00016 3.13290 D5 -2.78055 -0.00016 -0.00020 -0.00068 -0.00087 -2.78142 D6 -0.70416 0.00007 0.00050 -0.00035 0.00014 -0.70402 D7 1.42214 0.00012 0.00034 0.00001 0.00035 1.42249 D8 3.11650 -0.00003 -0.00042 -0.00005 -0.00047 3.11603 D9 0.00122 -0.00008 -0.00083 -0.00082 -0.00164 -0.00043 D10 -0.99800 -0.00005 -0.00246 0.00182 -0.00064 -0.99864 D11 1.08923 0.00001 -0.00206 0.00155 -0.00052 1.08871 D12 -3.13522 -0.00003 -0.00230 0.00192 -0.00038 -3.13560 D13 2.11093 -0.00000 -0.00196 0.00276 0.00080 2.11173 D14 -2.08503 0.00007 -0.00156 0.00249 0.00093 -2.08410 D15 -0.02629 0.00003 -0.00180 0.00286 0.00106 -0.02522 D16 -0.00607 0.00007 0.00071 0.00080 0.00152 -0.00455 D17 -3.13990 0.00002 0.00051 -0.00010 0.00041 -3.13949 D18 -3.11779 0.00001 0.00025 -0.00006 0.00018 -3.11761 D19 0.03156 -0.00003 0.00004 -0.00096 -0.00092 0.03064 D20 -0.00634 -0.00002 -0.00042 0.00032 -0.00010 -0.00644 D21 -3.11420 -0.00002 0.00063 -0.00156 -0.00093 -3.11513 D22 0.00293 0.00003 0.00066 -0.00033 0.00033 0.00326 D23 -3.13364 0.00001 0.00020 -0.00017 0.00002 -3.13362 D24 0.00401 0.00006 0.00070 0.00060 0.00130 0.00532 D25 3.14136 0.00002 0.00030 -0.00004 0.00026 -3.14156 D26 0.00790 -0.00002 -0.00026 -0.00041 -0.00067 0.00724 D27 3.14137 0.00002 -0.00005 0.00054 0.00049 -3.14132 D28 -0.00753 -0.00003 -0.00030 -0.00014 -0.00044 -0.00797 D29 3.13840 0.00002 0.00011 0.00052 0.00063 3.13902 D30 -0.90052 -0.00000 -0.00711 -0.00036 -0.00747 -0.90799 D31 1.27081 0.00000 -0.00636 -0.00142 -0.00778 1.26303 D32 -2.96490 0.00006 -0.00648 -0.00068 -0.00717 -2.97207 D33 -2.96727 -0.00011 -0.00803 -0.00018 -0.00821 -2.97548 D34 -0.79595 -0.00010 -0.00728 -0.00123 -0.00851 -0.80445 D35 1.25153 -0.00004 -0.00740 -0.00050 -0.00790 1.24363 D36 1.19420 -0.00010 -0.00741 -0.00075 -0.00815 1.18605 D37 -2.91766 -0.00010 -0.00666 -0.00180 -0.00846 -2.92611 D38 -0.87018 -0.00004 -0.00678 -0.00107 -0.00785 -0.87803 D39 1.15351 0.00011 0.00389 0.00046 0.00435 1.15786 D40 -0.93166 -0.00000 0.00366 0.00023 0.00389 -0.92777 D41 -3.03152 0.00004 0.00376 0.00033 0.00410 -3.02742 D42 -3.08383 0.00021 0.00484 0.00005 0.00490 -3.07893 D43 1.11419 0.00010 0.00461 -0.00017 0.00444 1.11863 D44 -0.98567 0.00014 0.00472 -0.00007 0.00465 -0.98102 D45 -0.97410 0.00005 0.00402 0.00023 0.00425 -0.96985 D46 -3.05927 -0.00006 0.00379 0.00000 0.00379 -3.05548 D47 1.12406 -0.00001 0.00389 0.00011 0.00400 1.12805 D48 -3.08678 -0.00014 -0.00347 -0.00108 -0.00456 -3.09133 D49 0.06112 -0.00011 -0.00387 0.00055 -0.00332 0.05780 D50 1.13975 -0.00000 -0.00359 -0.00027 -0.00387 1.13588 D51 -1.99554 0.00004 -0.00399 0.00136 -0.00263 -1.99817 D52 -0.97554 -0.00010 -0.00320 -0.00101 -0.00421 -0.97975 D53 2.17236 -0.00006 -0.00360 0.00062 -0.00298 2.16938 D54 1.12388 0.00006 0.00177 -0.00013 0.00164 1.12552 D55 -0.98023 0.00009 0.00174 0.00024 0.00198 -0.97825 D56 -3.06853 0.00008 0.00187 -0.00015 0.00172 -3.06681 D57 -1.08052 -0.00006 0.00076 0.00091 0.00167 -1.07884 D58 3.09856 -0.00003 0.00073 0.00128 0.00201 3.10057 D59 1.01026 -0.00005 0.00086 0.00089 0.00175 1.01201 D60 -3.12330 -0.00002 0.00120 0.00024 0.00144 -3.12187 D61 1.05577 0.00001 0.00117 0.00060 0.00178 1.05755 D62 -1.03253 -0.00000 0.00130 0.00022 0.00152 -1.03101 D63 1.96538 0.00009 0.00078 -0.00001 0.00077 1.96615 D64 -1.21224 0.00009 -0.00034 0.00200 0.00166 -1.21058 D65 -2.13219 -0.00004 0.00146 -0.00141 0.00005 -2.13214 D66 0.97338 -0.00003 0.00033 0.00060 0.00094 0.97431 D67 -0.07148 -0.00002 0.00093 -0.00078 0.00015 -0.07134 D68 3.03408 -0.00002 -0.00020 0.00124 0.00104 3.03512 D69 0.00151 -0.00004 -0.00011 0.00020 0.00009 0.00160 D70 -3.13991 0.00001 -0.00011 0.00066 0.00055 -3.13936 D71 3.13706 -0.00008 0.00027 -0.00136 -0.00109 3.13598 D72 -0.00435 -0.00003 0.00027 -0.00090 -0.00063 -0.00498 D73 3.13964 -0.00001 0.00006 -0.00066 -0.00060 3.13904 D74 0.00621 -0.00003 -0.00022 -0.00052 -0.00074 0.00546 D75 0.00393 0.00002 -0.00031 0.00087 0.00055 0.00448 D76 -3.12950 0.00000 -0.00059 0.00100 0.00041 -3.12909 D77 -3.13978 0.00006 -0.00004 0.00076 0.00072 -3.13906 D78 0.00224 0.00005 0.00000 0.00052 0.00052 0.00276 D79 0.00164 0.00001 -0.00004 0.00031 0.00028 0.00191 D80 -3.13953 -0.00000 0.00000 0.00007 0.00007 -3.13946 D81 -0.00091 -0.00001 0.00013 -0.00026 -0.00014 -0.00105 D82 -3.14143 -0.00001 -0.00000 -0.00024 -0.00024 3.14151 D83 3.13235 0.00001 0.00041 -0.00040 0.00001 3.13235 D84 -0.00818 0.00001 0.00028 -0.00037 -0.00010 -0.00827 D85 0.00190 -0.00002 -0.00058 0.00018 -0.00040 0.00149 D86 -3.13472 -0.00002 -0.00049 0.00022 -0.00027 -3.13499 D87 3.13801 -0.00000 -0.00007 0.00000 -0.00007 3.13794 D88 0.00140 0.00000 0.00001 0.00005 0.00006 0.00146 D89 -3.04860 -0.00000 0.00072 -0.00096 -0.00025 -3.04885 D90 0.09379 0.00000 0.00083 -0.00103 -0.00020 0.09360 D91 0.09868 -0.00002 0.00019 -0.00078 -0.00059 0.09809 D92 -3.04211 -0.00002 0.00031 -0.00085 -0.00054 -3.04265 D93 3.14147 0.00000 0.00013 -0.00012 0.00001 3.14148 D94 0.00172 0.00001 -0.00017 0.00035 0.00019 0.00191 D95 -0.00056 0.00002 0.00008 0.00013 0.00021 -0.00034 D96 -3.14030 0.00002 -0.00021 0.00060 0.00039 -3.13991 D97 3.14139 -0.00000 -0.00017 0.00010 -0.00007 3.14132 D98 -0.00206 -0.00001 0.00013 -0.00038 -0.00025 -0.00231 D99 -0.00125 0.00000 -0.00004 0.00007 0.00003 -0.00123 D100 3.13848 -0.00000 0.00025 -0.00040 -0.00015 3.13833 D101 -3.13628 0.00000 0.00009 -0.00002 0.00007 -3.13621 D102 0.01259 0.00000 0.00006 0.00006 0.00012 0.01270 D103 0.00451 0.00000 -0.00002 0.00004 0.00002 0.00454 D104 -3.12980 0.00000 -0.00006 0.00012 0.00007 -3.12974 D105 3.13712 -0.00000 -0.00008 -0.00003 -0.00011 3.13701 D106 -0.00248 -0.00000 -0.00006 -0.00007 -0.00012 -0.00260 D107 -0.00370 -0.00000 0.00004 -0.00009 -0.00006 -0.00375 D108 3.13990 -0.00000 0.00005 -0.00013 -0.00008 3.13982 D109 -0.00230 0.00000 -0.00000 0.00002 0.00002 -0.00228 D110 -3.14038 -0.00000 -0.00004 0.00006 0.00002 -3.14036 D111 3.13213 0.00000 0.00003 -0.00005 -0.00002 3.13211 D112 -0.00595 -0.00000 -0.00000 -0.00002 -0.00002 -0.00597 D113 0.00068 0.00000 -0.00003 0.00007 0.00004 0.00072 D114 -3.13985 0.00000 0.00004 -0.00004 0.00000 -3.13985 D115 3.14024 0.00000 -0.00005 0.00011 0.00006 3.14030 D116 -0.00029 0.00000 0.00002 -0.00000 0.00002 -0.00027 D117 -0.00081 -0.00000 0.00001 -0.00004 -0.00003 -0.00084 D118 -3.14106 -0.00000 -0.00008 0.00007 -0.00001 -3.14107 D119 3.13729 0.00000 0.00004 -0.00007 -0.00003 3.13726 D120 -0.00296 -0.00000 -0.00004 0.00004 -0.00000 -0.00297 D121 0.00161 -0.00000 0.00001 -0.00000 0.00000 0.00161 D122 -3.14132 0.00000 0.00010 -0.00012 -0.00002 -3.14134 D123 -3.14104 0.00000 -0.00006 0.00011 0.00005 -3.14100 D124 -0.00079 0.00000 0.00003 -0.00001 0.00002 -0.00077 Item Value Threshold Converged? Maximum Force 0.000370 0.000002 NO RMS Force 0.000084 0.000001 NO Maximum Displacement 0.045067 0.000006 NO RMS Displacement 0.010934 0.000004 NO Predicted change in Energy=-5.779938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752788 -1.798780 2.575682 2 9 0 -3.573581 -1.086602 1.762360 3 9 0 -7.054196 -1.114214 -1.391558 4 8 0 -0.880012 0.248310 -1.296849 5 7 0 -2.097790 2.061545 0.693947 6 7 0 1.545510 -1.031391 0.247739 7 7 0 -1.778744 2.764064 -0.428585 8 7 0 -3.434004 3.808449 0.709776 9 7 0 8.643340 1.043605 -1.644234 10 6 0 -1.566637 -0.226674 -0.156398 11 6 0 -0.895933 -1.588141 0.254983 12 6 0 -1.417747 0.808370 0.995074 13 6 0 -3.055714 -0.467502 -0.478694 14 6 0 -0.814866 -2.555860 -0.939826 15 6 0 0.474084 -1.417205 0.871154 16 6 0 -3.985590 -0.882554 0.479074 17 6 0 -3.546898 -0.284168 -1.777353 18 6 0 2.657603 -1.002015 1.071601 19 6 0 -5.327792 -1.106652 0.207527 20 6 0 -4.886420 -0.496222 -2.102396 21 6 0 -3.086359 2.701262 1.351289 22 6 0 2.415331 -1.385392 2.369417 23 6 0 -5.755962 -0.904016 -1.099086 24 6 0 3.950323 -0.573048 0.507215 25 6 0 -2.610981 3.796540 -0.370945 26 6 0 5.140231 -0.623865 1.255385 27 6 0 4.006340 -0.097192 -0.814706 28 6 0 6.346185 -0.209407 0.707845 29 6 0 5.208217 0.319109 -1.372371 30 6 0 6.389973 0.267331 -0.614236 31 6 0 7.632828 0.695442 -1.183228 32 1 0 -1.542177 -2.026405 1.020716 33 1 0 -0.355682 1.019481 1.135578 34 1 0 -1.835677 0.426765 1.925827 35 1 0 -0.158737 -2.149762 -1.710363 36 1 0 -1.805262 -2.722162 -1.370560 37 1 0 -0.415962 -3.519886 -0.612739 38 1 0 -1.046219 1.209852 -1.363738 39 1 0 -2.846616 0.025832 -2.543352 40 1 0 -6.009058 -1.426149 0.986374 41 1 0 -5.255273 -0.351055 -3.111119 42 1 0 -3.507961 2.334113 2.276288 43 1 0 3.103478 -1.443107 3.199546 44 1 0 -2.616033 4.563475 -1.132775 45 1 0 5.130568 -0.996505 2.274060 46 1 0 3.091706 -0.058419 -1.394111 47 1 0 7.257452 -0.254306 1.294098 48 1 0 5.239519 0.685924 -2.392554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.459390 0.000000 3 F 8.783884 4.697089 0.000000 4 O 4.674731 4.289063 6.323447 0.000000 5 N 5.154497 3.637348 6.245057 2.955346 0.000000 6 N 2.576162 5.338747 8.754947 3.147466 4.799895 7 N 6.021115 4.780096 6.618062 2.809024 1.362131 8 N 7.242365 5.008886 6.461734 4.819129 2.199407 9 N 9.388698 12.860631 15.847165 9.562813 11.039708 10 C 3.913504 2.906705 5.694440 1.413397 2.498231 11 C 2.854522 3.113443 6.392176 2.404368 3.867474 12 C 3.742563 2.971073 6.415754 2.419862 1.457252 13 C 5.060257 2.381974 4.152038 2.432168 2.947674 14 C 3.922946 4.131712 6.419630 2.827557 5.063155 15 C 1.768810 4.157781 7.866808 3.050862 4.329855 16 C 5.261888 1.363162 3.601288 3.751983 3.503952 17 C 6.303195 3.629626 3.624769 2.761647 3.702649 18 C 2.554489 6.269925 10.019919 4.437070 5.669373 19 C 6.562062 2.344177 2.353211 4.886903 4.550493 20 C 7.441891 4.124129 2.363569 4.153858 4.705121 21 C 6.040577 3.841130 6.150187 4.230552 1.348557 22 C 1.725539 6.027011 10.192665 5.193243 5.920882 23 C 7.527839 3.603332 1.347269 5.014165 5.039022 24 C 4.000650 7.645146 11.180234 5.221246 6.599668 25 C 7.162763 5.415042 6.700696 4.055057 2.099421 26 C 4.730039 8.740805 12.488026 6.596811 7.740516 27 C 4.997573 8.066933 11.122165 4.922222 6.648051 28 C 6.107455 10.014152 13.593983 7.513071 8.744034 29 C 6.318498 9.429875 12.345912 6.089109 7.789961 30 C 6.798694 10.332171 13.537303 7.301986 8.773407 31 C 8.227119 11.723301 14.799558 8.525332 10.003747 32 H 2.781474 2.357937 6.085517 3.314197 4.138457 33 H 3.353387 3.896578 7.470552 2.605057 2.077468 34 H 3.474984 2.310262 6.372802 3.366122 2.063671 35 H 4.395935 4.985105 6.980068 2.538106 5.222617 36 H 4.792607 3.951860 5.489740 3.112109 5.218391 37 H 3.807127 4.640315 7.103518 3.857804 5.973973 38 H 5.273265 4.629660 6.441882 0.978091 2.462772 39 H 6.518391 4.506123 4.508887 2.338973 3.896790 40 H 6.956099 2.578564 2.616138 5.858671 5.248575 41 H 8.398358 5.207679 2.602965 4.774277 5.501714 42 H 5.943436 3.459729 6.157908 4.901427 2.136979 43 H 2.457937 6.839278 11.151895 6.240725 6.753799 44 H 8.098142 6.420443 7.211131 4.654174 3.140882 45 H 4.460894 8.719642 12.724743 7.101269 8.006097 46 H 4.925307 7.446243 10.200688 3.984732 5.982065 47 H 6.807240 10.873052 14.586825 8.554762 9.656288 48 H 7.140580 9.903328 12.465068 6.232234 8.078052 6 7 8 9 10 6 N 0.000000 7 N 5.090536 0.000000 8 N 6.959388 2.264176 0.000000 9 N 7.633109 10.632855 12.611421 0.000000 10 C 3.239807 3.010580 4.529850 10.395715 0.000000 11 C 2.504130 4.493140 5.980955 10.076251 1.572472 12 C 3.567089 2.445784 3.625901 10.404169 1.555433 13 C 4.692221 3.475080 4.454135 11.853682 1.542473 14 C 3.050523 5.430656 7.077111 10.144456 2.569830 15 C 1.298250 4.924182 6.527377 8.894914 2.576387 16 C 5.537936 4.357963 4.728951 12.950228 2.585602 17 C 5.530999 3.773230 4.790415 12.263058 2.559733 18 C 1.384328 6.009583 7.770403 6.883993 4.466916 19 C 6.873832 5.289879 5.291210 14.256408 3.879832 20 C 6.868716 4.805076 5.343034 13.624807 3.857528 21 C 6.050184 2.209469 1.325993 12.219116 3.627049 22 C 2.320221 6.529707 7.996569 7.797276 4.855763 23 C 7.425743 5.451848 5.556150 14.540643 4.347171 24 C 2.461815 6.695838 8.588762 5.409871 5.567513 25 C 6.400633 1.327384 1.358480 11.655885 4.162084 26 C 3.755456 7.885812 9.667502 4.843554 6.865346 27 C 2.838521 6.465530 8.540304 4.846782 5.613217 28 C 4.892222 8.726252 10.573328 3.518414 7.959897 29 C 4.226586 7.462316 9.549807 3.521203 6.904717 30 C 5.089057 8.543774 10.526302 2.596374 7.985067 31 C 6.487300 9.665732 11.651139 1.163992 9.302410 32 H 3.334870 5.010493 6.141760 10.966844 2.150634 33 H 2.934087 2.741401 4.175609 9.418616 2.165298 34 H 4.046557 3.318051 3.933092 11.087633 2.198869 35 H 2.826548 5.330390 7.216974 9.363681 2.845216 36 H 4.087208 5.566569 7.044819 11.109868 2.785424 37 H 3.283353 6.432660 8.035056 10.196097 3.518173 38 H 3.786434 1.956190 4.093126 9.695043 1.947335 39 H 5.310242 3.620843 5.023551 11.569933 2.720230 40 H 7.600849 6.120094 5.840242 15.090147 4.741284 41 H 7.615473 5.383884 5.934453 14.045222 4.727778 42 H 6.401500 3.239041 2.152462 12.833161 4.030426 43 H 3.363026 7.395926 8.747369 7.767626 5.878099 44 H 7.108219 2.105900 2.152705 11.807817 5.000008 45 H 4.118232 8.317737 9.944167 5.643992 7.166053 46 H 2.456231 5.711387 7.871715 5.665479 4.822904 47 H 5.858755 9.681479 11.452277 3.498436 8.942553 48 H 4.854485 7.578381 9.726490 3.503414 7.221979 11 12 13 14 15 11 C 0.000000 12 C 2.561892 0.000000 13 C 2.541411 2.546130 0.000000 14 C 1.539682 3.927512 3.097625 0.000000 15 C 1.511897 2.923622 3.896601 2.497514 0.000000 16 C 3.177114 3.117579 1.397948 3.855740 4.508689 17 C 3.585854 3.662414 1.400496 3.650484 4.946379 18 C 3.692970 4.460026 5.943998 4.303291 2.231662 19 C 4.458191 4.424477 2.457998 4.876795 5.847958 20 C 4.761671 4.829904 2.447186 4.708634 6.198808 21 C 4.939517 2.548371 3.659350 6.168162 5.465259 22 C 3.934006 4.625354 6.235911 4.770247 2.452395 23 C 5.091308 5.112522 2.804777 5.212330 6.554288 24 C 4.957845 5.564395 7.075854 5.360270 3.595732 25 C 5.685769 3.495565 4.288526 6.625907 6.184139 26 C 6.194022 6.717599 8.378842 6.634361 4.748679 27 C 5.234448 5.789306 7.079734 5.413384 4.130544 28 C 7.386086 7.835624 9.479989 7.713709 5.997250 29 C 6.598979 7.053195 8.349249 6.688053 5.519076 30 C 7.568536 7.990187 9.475196 7.745070 6.327858 31 C 8.945555 9.309707 10.774680 9.055039 7.741536 32 H 1.093643 2.837621 2.639925 2.157089 2.111588 33 H 2.804819 1.091920 3.479535 4.159473 2.587638 34 H 2.781130 1.089307 2.840761 4.260290 3.138082 35 H 2.172892 4.201790 3.569240 1.090480 2.757052 36 H 2.180659 4.267440 2.728103 1.092736 3.453059 37 H 2.171395 4.724663 4.037735 1.093369 2.723122 38 H 3.235986 2.421407 2.763130 3.796553 3.769283 39 H 3.773692 3.895445 2.133052 3.655740 4.976772 40 H 5.167710 5.106201 3.433318 5.653860 6.484172 41 H 5.644898 5.738614 3.432387 5.412291 7.058379 42 H 5.127615 2.887628 3.955186 6.442669 5.648316 43 H 4.968579 5.510928 7.239952 5.807413 3.512235 44 H 6.536589 4.479335 5.092334 7.346180 7.023752 45 H 6.383213 6.911859 8.652901 6.936053 4.881390 46 H 4.578299 5.176359 6.228652 4.658851 3.718827 47 H 8.326858 8.745157 10.466596 8.686189 6.895309 48 H 7.058654 7.470623 8.590933 7.019626 6.146895 16 17 18 19 20 16 C 0.000000 17 C 2.375286 0.000000 18 C 6.670636 6.864960 0.000000 19 C 1.387611 2.790666 8.032691 0.000000 20 C 2.761293 1.394611 8.200145 2.429646 0.000000 21 C 3.796461 4.348942 6.839999 4.564255 5.039054 22 C 6.693134 7.345514 1.374773 8.044092 8.608328 23 C 2.371765 2.392535 8.689624 1.389831 1.388895 24 C 7.941996 7.842896 1.474337 9.298278 9.214337 25 C 4.950354 4.416572 7.270836 5.635334 5.157844 26 C 9.162434 9.207557 2.517979 10.531411 10.574721 27 C 8.133979 7.616630 2.489166 9.444046 8.994362 28 C 10.356208 10.200730 3.790275 11.719092 11.582363 29 C 9.455048 8.785214 3.771471 10.748784 10.153787 30 C 10.496184 10.019900 4.287641 11.826629 11.399766 31 C 11.842338 11.238278 5.720006 13.159005 12.609381 32 H 2.751734 3.857912 4.323207 3.979712 4.824858 33 H 4.150297 4.513150 3.629109 5.486674 5.771431 34 H 2.903366 4.140923 4.791730 4.183156 5.136684 35 H 4.587402 3.868405 4.121701 5.611195 5.023830 36 H 3.399873 3.023671 5.370309 4.184310 3.870908 37 H 4.570539 4.650694 4.315493 5.533770 5.598805 38 H 4.051423 2.942205 4.953941 5.115363 4.266550 39 H 3.355218 1.083166 6.664892 3.873770 2.151228 40 H 2.155752 3.873569 8.677452 1.082960 3.415491 41 H 3.845006 2.168398 8.973991 3.404350 1.083812 42 H 3.715515 4.825859 7.113031 4.407995 5.392941 43 H 7.613809 8.386905 2.218449 8.952748 9.635645 44 H 5.842344 4.978116 7.977794 6.426538 5.629863 45 H 9.291894 9.603113 2.749817 10.661144 10.942746 46 H 7.367235 6.653488 2.675548 8.634350 8.021461 47 H 11.290038 11.232483 4.665531 12.660786 12.612229 48 H 9.788208 8.861189 4.638512 11.029135 10.198838 21 22 23 24 25 21 C 0.000000 22 C 6.928630 0.000000 23 C 5.111668 8.890010 0.000000 24 C 7.806949 2.546350 9.843867 0.000000 25 C 2.095640 7.721776 5.702309 7.931909 0.000000 26 C 8.873694 3.040736 11.151191 1.406493 9.070073 27 C 7.926491 3.785421 9.799713 1.406077 7.690709 28 C 9.892366 4.426666 12.255997 2.431593 9.871283 29 C 9.049473 4.970565 11.035576 2.431272 8.615987 30 C 9.979387 5.237505 12.211915 2.813500 9.671178 31 C 11.195894 6.646310 13.484252 4.245881 10.733696 32 H 4.984437 4.229865 4.848640 5.704690 6.081592 33 H 3.214267 3.870955 6.152771 4.633861 3.881757 34 H 2.658503 4.642387 5.127350 6.040685 4.151102 35 H 6.440272 4.884126 5.766669 4.928291 6.570087 36 H 6.201870 5.795497 4.357451 6.424289 6.643936 37 H 7.049192 4.633092 5.966147 5.385406 7.642426 38 H 3.709157 5.714373 5.169155 5.625355 3.181992 39 H 4.731134 7.335866 3.378582 7.474155 4.358110 40 H 5.070587 8.537260 2.164676 10.007329 6.376968 41 H 5.825282 9.483897 2.145864 9.893666 5.630576 42 H 1.080819 6.994911 5.189618 8.198000 3.154538 43 H 7.675020 1.079811 9.861975 2.953438 8.535652 44 H 3.140003 8.542189 6.305058 8.496497 1.081018 45 H 9.057752 2.744601 11.397508 2.166572 9.481609 46 H 7.302160 4.047528 8.892880 2.148745 6.959039 47 H 10.757931 5.087416 13.247581 3.414364 10.796652 48 H 9.348700 5.911240 11.184881 3.414044 8.682925 26 27 28 29 30 26 C 0.000000 27 C 2.418340 0.000000 28 C 1.387768 2.793856 0.000000 29 C 2.792655 1.388814 2.429322 0.000000 30 C 2.419001 2.419663 1.406092 1.404991 0.000000 31 C 3.728329 3.730347 2.459748 2.460923 1.432383 32 H 6.832040 6.154404 8.100965 7.536320 8.417440 33 H 5.737596 4.906914 6.827016 6.143069 7.009382 34 H 7.086368 6.474119 8.296448 7.778569 8.610380 35 H 6.261237 4.728965 7.206020 5.917242 7.066077 36 H 7.716108 6.401106 8.779510 7.644489 8.756196 37 H 6.538205 5.595747 7.643942 6.851738 7.788695 38 H 6.963798 5.247680 7.807265 6.317552 7.533063 39 H 8.868046 7.068688 9.753625 8.144785 9.438982 40 H 11.181354 10.262466 12.418135 11.594691 12.616093 41 H 11.278621 9.545441 12.214679 10.628122 11.925962 42 H 9.196908 8.481168 10.297267 9.661507 10.516454 43 H 2.932453 4.329072 4.271503 5.332706 5.317102 44 H 9.631793 8.104246 10.319381 8.904545 9.991690 45 H 1.084736 3.407804 2.133138 3.877284 3.394943 46 H 3.396471 1.083406 3.877196 2.150027 3.404832 47 H 2.149580 3.878333 1.084488 3.411485 2.160176 48 H 3.877224 2.150257 3.411569 1.084576 2.158977 31 32 33 34 35 31 C 0.000000 32 H 9.820720 0.000000 33 H 8.324551 3.270839 0.000000 34 H 9.969503 2.631238 1.779379 0.000000 35 H 8.311531 3.063971 4.264067 4.761564 0.000000 36 H 10.039554 2.504295 4.730951 4.558819 1.775993 37 H 9.103707 2.483349 4.864782 4.902649 1.774312 38 H 8.696151 4.050304 2.599934 3.472421 3.492102 39 H 10.588534 4.314605 4.552649 4.599598 3.556932 40 H 13.975313 4.507162 6.161495 4.661863 6.482458 41 H 13.073449 5.802236 6.627125 6.137546 5.583202 42 H 11.780096 4.945188 3.600880 2.560730 6.871376 43 H 6.655607 5.164267 4.721239 5.432682 5.937055 44 H 10.954605 7.015498 4.776453 5.203496 7.172130 45 H 4.590951 6.867102 5.954770 7.118674 6.721783 46 H 4.608098 5.583658 4.409726 5.961250 3.878030 47 H 2.679565 8.980454 7.720588 9.140456 8.223101 48 H 2.681508 8.062168 6.623085 8.293007 6.135770 36 37 38 39 40 36 H 0.000000 37 H 1.772233 0.000000 38 H 4.004613 4.830285 0.000000 39 H 3.164068 4.712479 2.456588 0.000000 40 H 4.990660 6.182525 6.091084 4.956637 0.000000 41 H 4.533682 6.300978 4.817251 2.503205 4.302728 42 H 6.462553 7.223312 4.535849 5.384651 4.696694 43 H 6.827707 5.588649 6.714293 8.398945 9.377459 44 H 7.334466 8.393538 3.710046 4.757426 7.202708 45 H 8.022897 6.742778 7.500285 9.374864 11.222031 46 H 5.574619 4.989593 4.328032 6.049093 9.505856 47 H 9.763375 8.554609 8.840746 10.811877 13.321719 48 H 7.892304 7.269185 6.390889 8.114434 11.933503 41 42 43 44 45 41 H 0.000000 42 H 6.267964 0.000000 43 H 10.530233 7.670132 0.000000 44 H 5.918787 4.169808 9.357395 0.000000 45 H 11.716759 9.258358 2.272679 10.125696 0.000000 46 H 8.526771 7.921594 4.797831 7.349046 4.300284 47 H 13.265880 11.115698 4.722232 11.251064 2.456588 48 H 10.570351 10.051518 6.353505 8.850544 4.961827 46 47 48 46 H 0.000000 47 H 4.961681 0.000000 48 H 2.482747 4.306679 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694895 0.0623864 0.0590930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.8026068496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000575 -0.000391 -0.001495 Rot= 1.000000 -0.000011 0.000044 -0.000035 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1626 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1628 725. Error on total polarization charges = 0.00528 SCF Done: E(RB3LYP) = -1795.43341955 A.U. after 9 cycles NFock= 9 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 -0.000023106 0.000001003 -0.000034925 2 9 0.000025038 0.000008120 0.000027216 3 9 0.000088099 0.000020677 0.000026049 4 8 -0.000016810 0.000063531 0.000026819 5 7 0.000010675 -0.000099374 0.000052009 6 7 -0.000046082 -0.000065737 0.000086932 7 7 -0.000138569 0.000047160 0.000028485 8 7 0.000185903 -0.000172598 -0.000063018 9 7 -0.000045376 -0.000019515 0.000016210 10 6 0.000037946 0.000027457 -0.000028645 11 6 0.000015863 -0.000028487 -0.000023255 12 6 -0.000003392 0.000039544 0.000030091 13 6 -0.000019998 -0.000010760 -0.000015680 14 6 -0.000001356 -0.000053057 -0.000046513 15 6 -0.000007710 0.000043261 -0.000001017 16 6 -0.000029339 -0.000005971 -0.000009720 17 6 -0.000027659 0.000017258 -0.000018787 18 6 -0.000006905 0.000024389 0.000028165 19 6 0.000051050 0.000011618 0.000021642 20 6 0.000023068 -0.000006824 0.000030456 21 6 -0.000053938 -0.000025460 0.000122254 22 6 0.000052612 0.000001838 -0.000003042 23 6 -0.000122079 -0.000025963 -0.000066837 24 6 0.000053081 -0.000016011 0.000027009 25 6 0.000016352 0.000221629 -0.000155365 26 6 0.000014357 0.000025284 -0.000037800 27 6 0.000007541 0.000028036 -0.000083367 28 6 -0.000073553 -0.000022306 0.000016846 29 6 -0.000015458 -0.000029049 0.000073238 30 6 0.000011600 0.000011101 -0.000042794 31 6 0.000056938 0.000029766 -0.000012935 32 1 0.000000313 -0.000006804 0.000023785 33 1 0.000007977 -0.000007820 0.000001638 34 1 -0.000028055 -0.000017648 0.000002095 35 1 -0.000005441 0.000014875 0.000026093 36 1 0.000008811 -0.000010152 -0.000001999 37 1 -0.000004880 -0.000003957 -0.000005303 38 1 -0.000013653 -0.000002500 -0.000048218 39 1 0.000020935 0.000009246 0.000019901 40 1 -0.000006284 -0.000001960 -0.000003310 41 1 -0.000012252 -0.000001732 -0.000001418 42 1 -0.000017658 -0.000022201 0.000016429 43 1 0.000023769 -0.000006041 -0.000005096 44 1 -0.000000000 0.000015742 -0.000021226 45 1 -0.000007846 -0.000007097 0.000025719 46 1 -0.000006271 -0.000003600 0.000016563 47 1 0.000015695 0.000002717 0.000001218 48 1 0.000006046 0.000008370 -0.000016589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221629 RMS 0.000047062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211158 RMS 0.000031214 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= -5.54D-06 DEPred=-5.78D-06 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 4.2426D-01 8.8756D-02 Trust test= 9.58D-01 RLast= 2.96D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00395 0.00623 0.00685 0.00754 Eigenvalues --- 0.00945 0.01095 0.01167 0.01440 0.01568 Eigenvalues --- 0.01586 0.01654 0.01658 0.01721 0.01735 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02113 0.02115 0.02129 0.02131 0.02139 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02228 0.02239 0.02294 0.02406 0.02428 Eigenvalues --- 0.02490 0.02499 0.02824 0.03773 0.04743 Eigenvalues --- 0.04857 0.05131 0.05470 0.05522 0.05611 Eigenvalues --- 0.05798 0.06570 0.07511 0.09320 0.12843 Eigenvalues --- 0.14236 0.15944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16030 0.16207 0.16964 Eigenvalues --- 0.17457 0.19007 0.19212 0.21775 0.22207 Eigenvalues --- 0.22482 0.22857 0.23197 0.23623 0.23759 Eigenvalues --- 0.24170 0.24453 0.24575 0.24771 0.24980 Eigenvalues --- 0.24998 0.25000 0.25000 0.25088 0.25204 Eigenvalues --- 0.25739 0.26820 0.27724 0.28310 0.28638 Eigenvalues --- 0.29519 0.30884 0.31862 0.32254 0.34418 Eigenvalues --- 0.34441 0.34532 0.34625 0.34806 0.35086 Eigenvalues --- 0.35276 0.35344 0.35421 0.35438 0.35527 Eigenvalues --- 0.35584 0.35612 0.35642 0.35861 0.35937 Eigenvalues --- 0.36041 0.38127 0.40580 0.41119 0.41762 Eigenvalues --- 0.42366 0.42437 0.43123 0.44663 0.45097 Eigenvalues --- 0.45771 0.46095 0.46534 0.46713 0.46838 Eigenvalues --- 0.47054 0.47556 0.47696 0.48410 0.50694 Eigenvalues --- 0.51614 0.52194 0.53593 0.54397 0.58795 Eigenvalues --- 0.60750 0.64423 1.25206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.26885193D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87505 0.14832 0.01426 -0.04191 0.01123 RFO-DIIS coefs: -0.00695 Iteration 1 RMS(Cart)= 0.00210406 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000142 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 3.34257 -0.00001 -0.00002 0.00003 0.00001 3.34257 R2 3.26080 0.00006 -0.00005 0.00026 0.00021 3.26101 R3 2.57600 0.00003 -0.00003 0.00012 0.00009 2.57609 R4 2.54597 -0.00009 0.00006 -0.00028 -0.00022 2.54575 R5 2.67093 0.00002 0.00003 -0.00008 -0.00005 2.67089 R6 1.84832 0.00000 -0.00000 0.00002 0.00001 1.84834 R7 2.57405 0.00013 -0.00002 0.00019 0.00017 2.57423 R8 2.75381 -0.00002 -0.00001 -0.00004 -0.00004 2.75376 R9 2.54840 -0.00003 -0.00002 0.00004 0.00002 2.54842 R10 2.45334 -0.00006 0.00004 -0.00019 -0.00015 2.45319 R11 2.61600 0.00001 0.00002 -0.00007 -0.00005 2.61595 R12 2.50839 -0.00002 -0.00001 0.00001 0.00000 2.50839 R13 2.50576 0.00003 0.00003 -0.00008 -0.00005 2.50571 R14 2.56716 -0.00001 0.00003 -0.00013 -0.00009 2.56706 R15 2.19963 -0.00005 0.00001 -0.00007 -0.00006 2.19957 R16 2.97154 0.00009 -0.00007 0.00034 0.00027 2.97182 R17 2.93934 -0.00001 -0.00004 0.00002 -0.00002 2.93933 R18 2.91485 0.00000 0.00004 -0.00008 -0.00004 2.91481 R19 2.90958 0.00005 0.00002 0.00008 0.00010 2.90968 R20 2.85707 0.00003 -0.00000 0.00006 0.00006 2.85713 R21 2.06669 0.00002 -0.00002 0.00012 0.00010 2.06679 R22 2.06343 0.00001 0.00001 0.00001 0.00002 2.06345 R23 2.05849 0.00002 -0.00002 0.00009 0.00007 2.05856 R24 2.64174 -0.00001 0.00002 -0.00007 -0.00004 2.64169 R25 2.64655 -0.00001 0.00001 -0.00007 -0.00006 2.64649 R26 2.06071 -0.00002 0.00002 -0.00008 -0.00006 2.06065 R27 2.06497 -0.00001 -0.00002 0.00003 0.00001 2.06498 R28 2.06617 0.00000 -0.00001 0.00002 0.00001 2.06618 R29 2.62220 -0.00002 0.00001 -0.00004 -0.00004 2.62217 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63544 R31 2.04689 0.00000 -0.00001 0.00002 0.00002 2.04690 R32 2.59794 -0.00003 0.00000 -0.00003 -0.00003 2.59791 R33 2.78609 0.00002 -0.00000 0.00004 0.00004 2.78613 R34 2.62640 0.00003 -0.00001 0.00007 0.00006 2.62646 R35 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 R36 2.62463 -0.00000 -0.00000 0.00000 -0.00000 2.62463 R37 2.04811 0.00001 0.00000 0.00001 0.00001 2.04811 R38 2.04245 0.00003 -0.00001 0.00009 0.00008 2.04253 R39 2.04055 0.00001 0.00000 0.00002 0.00002 2.04057 R40 2.65789 -0.00003 0.00003 -0.00013 -0.00011 2.65778 R41 2.65710 0.00004 0.00001 -0.00001 0.00000 2.65710 R42 2.04283 0.00003 -0.00001 0.00007 0.00006 2.04289 R43 2.62250 -0.00004 0.00000 -0.00006 -0.00006 2.62245 R44 2.04985 0.00003 -0.00002 0.00011 0.00009 2.04995 R45 2.62448 -0.00002 -0.00000 -0.00001 -0.00001 2.62447 R46 2.04734 -0.00000 -0.00001 0.00003 0.00002 2.04736 R47 2.65713 0.00002 0.00002 -0.00004 -0.00002 2.65711 R48 2.04939 0.00001 -0.00001 0.00005 0.00004 2.04943 R49 2.65505 -0.00001 0.00001 -0.00007 -0.00006 2.65499 R50 2.04955 0.00002 -0.00001 0.00005 0.00005 2.04960 R51 2.70681 0.00001 -0.00002 0.00010 0.00008 2.70689 A1 1.55574 0.00003 0.00002 0.00004 0.00006 1.55579 A2 1.87864 0.00006 -0.00009 0.00046 0.00037 1.87901 A3 2.09961 0.00003 -0.00006 0.00023 0.00017 2.09978 A4 1.90577 -0.00003 0.00007 -0.00023 -0.00016 1.90560 A5 2.27747 0.00000 -0.00001 0.00002 0.00001 2.27747 A6 1.96439 0.00007 -0.00004 0.00028 0.00024 1.96463 A7 1.79110 0.00013 -0.00008 0.00053 0.00045 1.79155 A8 1.79130 0.00021 -0.00007 0.00070 0.00063 1.79193 A9 1.87010 0.00003 -0.00002 0.00033 0.00031 1.87041 A10 1.90414 0.00000 -0.00009 0.00022 0.00014 1.90427 A11 1.93141 -0.00001 0.00001 0.00003 0.00004 1.93146 A12 1.91946 -0.00002 -0.00011 0.00009 -0.00002 1.91944 A13 1.90842 -0.00000 0.00015 -0.00038 -0.00023 1.90819 A14 1.92942 -0.00001 0.00005 -0.00027 -0.00023 1.92919 A15 1.94295 0.00002 0.00012 -0.00009 0.00002 1.94297 A16 1.97712 0.00000 -0.00010 0.00019 0.00009 1.97721 A17 1.85261 -0.00001 -0.00002 -0.00001 -0.00003 1.85258 A18 1.91730 -0.00000 -0.00001 0.00005 0.00004 1.91734 A19 1.89925 0.00000 0.00002 0.00007 0.00009 1.89934 A20 1.87068 -0.00001 -0.00001 -0.00022 -0.00023 1.87045 A21 1.95477 0.00001 -0.00011 0.00024 0.00014 1.95490 A22 1.89044 -0.00000 -0.00004 0.00014 0.00010 1.89054 A23 1.87421 0.00001 0.00006 -0.00010 -0.00004 1.87417 A24 1.89338 -0.00001 0.00003 -0.00018 -0.00015 1.89323 A25 1.94196 -0.00001 0.00007 -0.00023 -0.00016 1.94180 A26 1.90812 0.00001 -0.00002 0.00014 0.00012 1.90824 A27 2.14760 -0.00005 0.00002 -0.00016 -0.00014 2.14746 A28 2.10819 0.00003 -0.00000 0.00008 0.00007 2.10826 A29 2.02738 0.00002 -0.00002 0.00008 0.00007 2.02745 A30 1.92405 -0.00004 0.00009 -0.00049 -0.00039 1.92365 A31 1.93245 0.00002 0.00002 0.00008 0.00010 1.93255 A32 1.91902 0.00001 -0.00003 0.00013 0.00011 1.91913 A33 1.90021 0.00001 -0.00002 0.00010 0.00008 1.90028 A34 1.89675 0.00001 -0.00005 0.00015 0.00010 1.89685 A35 1.89063 -0.00001 -0.00002 0.00003 0.00001 1.89064 A36 1.97884 -0.00005 0.00001 -0.00016 -0.00015 1.97869 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0.00000 -0.00031 0.00049 0.00018 -1.03083 D63 1.96615 -0.00001 -0.00017 0.00014 -0.00004 1.96611 D64 -1.21058 -0.00002 -0.00023 -0.00045 -0.00068 -1.21126 D65 -2.13214 0.00001 -0.00009 0.00019 0.00010 -2.13204 D66 0.97431 -0.00000 -0.00015 -0.00039 -0.00054 0.97377 D67 -0.07134 0.00001 -0.00008 0.00018 0.00010 -0.07124 D68 3.03512 -0.00001 -0.00014 -0.00041 -0.00054 3.03457 D69 0.00160 0.00000 -0.00008 0.00015 0.00007 0.00167 D70 -3.13936 -0.00000 -0.00003 -0.00002 -0.00005 -3.13941 D71 3.13598 0.00001 -0.00003 0.00031 0.00029 3.13626 D72 -0.00498 0.00000 0.00002 0.00014 0.00016 -0.00482 D73 3.13904 -0.00000 0.00005 -0.00012 -0.00007 3.13897 D74 0.00546 -0.00000 0.00005 -0.00010 -0.00005 0.00541 D75 0.00448 -0.00001 0.00001 -0.00028 -0.00027 0.00421 D76 -3.12909 -0.00001 -0.00000 -0.00026 -0.00026 -3.12935 D77 -3.13906 -0.00000 0.00002 -0.00011 -0.00009 -3.13915 D78 0.00276 -0.00000 0.00002 -0.00010 -0.00008 0.00268 D79 0.00191 0.00000 -0.00002 0.00006 0.00004 0.00195 D80 -3.13946 0.00000 -0.00002 0.00006 0.00004 -3.13941 D81 -0.00105 0.00000 -0.00002 0.00021 0.00019 -0.00086 D82 3.14151 0.00000 0.00001 0.00002 0.00003 3.14154 D83 3.13235 0.00000 -0.00001 0.00018 0.00017 3.13252 D84 -0.00827 0.00000 0.00001 -0.00000 0.00001 -0.00826 D85 0.00149 -0.00001 0.00009 -0.00045 -0.00036 0.00113 D86 -3.13499 -0.00001 0.00007 -0.00055 -0.00048 -3.13546 D87 3.13794 0.00000 0.00002 0.00009 0.00011 3.13805 D88 0.00146 -0.00000 -0.00001 -0.00000 -0.00001 0.00145 D89 -3.04885 -0.00000 -0.00002 -0.00034 -0.00037 -3.04922 D90 0.09360 -0.00000 -0.00004 -0.00020 -0.00024 0.09335 D91 0.09809 -0.00001 0.00006 -0.00091 -0.00086 0.09724 D92 -3.04265 -0.00001 0.00004 -0.00077 -0.00073 -3.04338 D93 3.14148 0.00000 -0.00001 0.00015 0.00014 -3.14157 D94 0.00191 -0.00000 0.00001 -0.00014 -0.00013 0.00177 D95 -0.00034 0.00000 -0.00001 0.00015 0.00014 -0.00021 D96 -3.13991 -0.00000 0.00001 -0.00015 -0.00014 -3.14005 D97 3.14132 -0.00001 0.00003 -0.00028 -0.00025 3.14107 D98 -0.00231 0.00000 0.00001 0.00002 0.00003 -0.00229 D99 -0.00123 -0.00000 0.00001 -0.00010 -0.00009 -0.00132 D100 3.13833 0.00001 -0.00001 0.00020 0.00018 3.13851 D101 -3.13621 0.00000 -0.00002 0.00005 0.00003 -3.13618 D102 0.01270 -0.00000 -0.00002 0.00004 0.00002 0.01272 D103 0.00454 -0.00000 -0.00000 -0.00009 -0.00009 0.00444 D104 -3.12974 -0.00000 -0.00001 -0.00010 -0.00011 -3.12985 D105 3.13701 -0.00000 0.00002 -0.00007 -0.00005 3.13696 D106 -0.00260 0.00000 0.00002 -0.00006 -0.00003 -0.00263 D107 -0.00375 0.00000 0.00001 0.00007 0.00007 -0.00368 D108 3.13982 0.00000 0.00001 0.00008 0.00009 3.13991 D109 -0.00228 0.00000 -0.00000 0.00006 0.00006 -0.00222 D110 -3.14036 -0.00000 -0.00000 0.00001 0.00001 -3.14035 D111 3.13211 0.00000 0.00000 0.00007 0.00007 3.13218 D112 -0.00597 0.00000 0.00000 0.00001 0.00002 -0.00595 D113 0.00072 -0.00000 -0.00000 -0.00001 -0.00002 0.00070 D114 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D115 3.14030 -0.00000 -0.00001 -0.00003 -0.00003 3.14027 D116 -0.00027 -0.00000 -0.00000 -0.00001 -0.00001 -0.00028 D117 -0.00084 0.00000 0.00000 -0.00001 -0.00000 -0.00084 D118 -3.14107 -0.00000 0.00001 -0.00007 -0.00006 -3.14114 D119 3.13726 0.00000 0.00000 0.00005 0.00005 3.13731 D120 -0.00297 -0.00000 0.00000 -0.00002 -0.00001 -0.00298 D121 0.00161 -0.00000 -0.00000 -0.00002 -0.00002 0.00159 D122 -3.14134 0.00000 -0.00000 0.00005 0.00004 -3.14130 D123 -3.14100 -0.00000 -0.00000 -0.00004 -0.00004 -3.14104 D124 -0.00077 0.00000 -0.00000 0.00003 0.00002 -0.00075 Item Value Threshold Converged? Maximum Force 0.000211 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.009742 0.000006 NO RMS Displacement 0.002104 0.000004 NO Predicted change in Energy=-6.340798D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751604 -1.799784 2.574577 2 9 0 -3.570877 -1.087366 1.762864 3 9 0 -7.055763 -1.115049 -1.386403 4 8 0 -0.881613 0.248153 -1.299498 5 7 0 -2.096919 2.061706 0.692223 6 7 0 1.545502 -1.031529 0.247519 7 7 0 -1.778617 2.764117 -0.430699 8 7 0 -3.431241 3.809769 0.709314 9 7 0 8.643669 1.044176 -1.641958 10 6 0 -1.566883 -0.226819 -0.158259 11 6 0 -0.895852 -1.588377 0.252840 12 6 0 -1.417157 0.808322 0.993006 13 6 0 -3.056279 -0.467884 -0.478798 14 6 0 -0.813721 -2.555506 -0.942442 15 6 0 0.473699 -1.417377 0.870102 16 6 0 -3.984757 -0.883306 0.480131 17 6 0 -3.549205 -0.284171 -1.776709 18 6 0 2.657196 -1.002245 1.071874 19 6 0 -5.327255 -1.107599 0.210317 20 6 0 -4.889098 -0.496549 -2.100015 21 6 0 -3.084354 2.702205 1.350526 22 6 0 2.414385 -1.386369 2.369351 23 6 0 -5.757256 -0.904829 -1.095706 24 6 0 3.950115 -0.573103 0.508029 25 6 0 -2.609403 3.797717 -0.372244 26 6 0 5.139674 -0.623511 1.256678 27 6 0 4.006533 -0.097337 -0.813908 28 6 0 6.345728 -0.208852 0.709588 29 6 0 5.208591 0.319164 -1.371021 30 6 0 6.390085 0.267771 -0.612504 31 6 0 7.633129 0.696167 -1.180975 32 1 0 -1.542371 -2.027220 1.018089 33 1 0 -0.354915 1.018961 1.132943 34 1 0 -1.834877 0.426822 1.923940 35 1 0 -0.157079 -2.148543 -1.712040 36 1 0 -1.803721 -2.721801 -1.374104 37 1 0 -0.414795 -3.519641 -0.615676 38 1 0 -1.048479 1.209542 -1.367036 39 1 0 -2.849834 0.026369 -2.543335 40 1 0 -6.007462 -1.427352 0.989981 41 1 0 -5.259436 -0.351142 -3.108162 42 1 0 -3.505611 2.335373 2.275857 43 1 0 3.102286 -1.444679 3.199656 44 1 0 -2.614524 4.564777 -1.133992 45 1 0 5.129598 -0.996009 2.275453 46 1 0 3.092018 -0.058867 -1.393539 47 1 0 7.256819 -0.253414 1.296179 48 1 0 5.240318 0.685934 -2.391233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455363 0.000000 3 F 8.781413 4.697136 0.000000 4 O 4.676527 4.288801 6.323449 0.000000 5 N 5.154459 3.638060 6.245206 2.955147 0.000000 6 N 2.575983 5.336358 8.755481 3.149878 4.799280 7 N 6.021868 4.780986 6.618880 2.808826 1.362223 8 N 7.241719 5.011127 6.463979 4.818822 2.199189 9 N 9.388928 12.858127 15.849283 9.564619 11.038297 10 C 3.913821 2.906415 5.694304 1.413372 2.498321 11 C 2.854692 3.112385 6.391844 2.404745 3.867651 12 C 3.742607 2.970660 6.415203 2.419953 1.457230 13 C 5.059351 2.381936 4.151921 2.432165 2.947963 14 C 3.923108 4.132315 6.421457 2.827119 5.063336 15 C 1.768814 4.155060 7.866131 3.052544 4.329404 16 C 5.259254 1.363210 3.601213 3.751904 3.504570 17 C 6.302994 3.629624 3.624728 2.761729 3.702419 18 C 2.554499 6.266866 10.019853 4.439603 5.668645 19 C 6.559068 2.344285 2.353150 4.886853 4.551021 20 C 7.440951 4.124149 2.363519 4.153955 4.705054 21 C 6.039932 3.842860 6.150959 4.230492 1.348566 22 C 1.725651 6.023337 10.191321 5.195741 5.920629 23 C 7.525768 3.603470 1.347152 5.014259 5.039354 24 C 4.000730 7.642277 11.180874 5.223717 6.598694 25 C 7.163250 5.417302 6.703276 4.055177 2.099873 26 C 4.730289 8.737567 12.488241 6.599222 7.739332 27 C 4.997472 8.064556 11.123754 4.924341 6.646956 28 C 6.107657 10.011006 13.594644 7.515301 8.742656 29 C 6.318419 9.427546 12.347939 6.091038 7.788704 30 C 6.798878 10.329547 13.538905 7.304104 8.772101 31 C 8.227352 11.720790 14.801562 8.527344 10.002369 32 H 2.781493 2.356449 6.083678 3.314382 4.139206 33 H 3.353807 3.895616 7.470105 2.605441 2.077529 34 H 3.474333 2.309200 6.371294 3.366183 2.063647 35 H 4.395727 4.985486 6.983266 2.537576 5.222035 36 H 4.792899 3.954085 5.492336 3.110703 5.218966 37 H 3.807375 4.640503 7.104826 3.857694 5.974243 38 H 5.275666 4.629746 6.441395 0.978097 2.462917 39 H 6.519065 4.505958 4.509009 2.338849 3.895936 40 H 6.952311 2.578738 2.616041 5.858614 5.249242 41 H 8.397898 5.207701 2.602845 4.774490 5.501480 42 H 5.942444 3.461584 6.158015 4.901532 2.137101 43 H 2.458155 6.835433 11.150182 6.243358 6.753791 44 H 8.098885 6.422858 7.214482 4.654419 3.141391 45 H 4.461206 8.716040 12.724244 7.103722 8.004922 46 H 4.924862 7.444115 10.202599 3.986583 5.980995 47 H 6.807597 10.869787 14.587278 8.557054 9.654893 48 H 7.140491 9.901427 12.467832 6.233905 8.076849 6 7 8 9 10 6 N 0.000000 7 N 5.090842 0.000000 8 N 6.958405 2.263666 0.000000 9 N 7.632998 10.632469 12.608745 0.000000 10 C 3.240240 3.010773 4.530183 10.395777 0.000000 11 C 2.504060 4.493407 5.981350 10.075866 1.572617 12 C 3.566252 2.445961 3.625700 10.402831 1.555425 13 C 4.692720 3.475710 4.455393 11.854453 1.542451 14 C 3.050319 5.430589 7.077884 10.143435 2.570015 15 C 1.298172 4.924419 6.526674 8.894836 2.576612 16 C 5.537133 4.358940 4.731159 12.949734 2.585465 17 C 5.532818 3.773432 4.791094 12.265759 2.559740 18 C 1.384299 6.009963 7.768913 6.884082 4.467367 19 C 6.873278 5.290927 5.293805 14.256500 3.879692 20 C 6.870312 4.805586 5.344348 13.627892 3.857497 21 C 6.049211 2.209421 1.325965 12.216815 3.627441 22 C 2.320138 6.530550 7.995432 7.797572 4.856323 23 C 7.426344 5.452794 5.558406 14.542478 4.347152 24 C 2.461745 6.696016 8.586880 5.409943 5.567866 25 C 6.400700 1.327385 1.358430 11.654432 4.162875 26 C 3.755390 7.885811 9.665100 4.843683 6.865662 27 C 2.838313 6.465504 8.538512 4.846829 5.613343 28 C 4.892083 8.726041 10.570641 3.518577 7.960082 29 C 4.226377 7.462110 9.547713 3.521195 6.904777 30 C 5.088989 8.543565 10.523850 2.596386 7.985256 31 C 6.487274 9.665417 11.648519 1.163963 9.302584 32 H 3.334687 5.011158 6.142769 10.966528 2.150776 33 H 2.932587 2.741801 4.175147 9.416753 2.165188 34 H 4.045261 3.318198 3.932941 11.085878 2.198777 35 H 2.826017 5.329676 7.216965 9.362240 2.845137 36 H 4.087049 5.566501 7.046337 11.108658 2.785553 37 H 3.283073 6.432716 8.035845 10.194972 3.518411 38 H 3.789185 1.956153 4.092673 9.697457 1.947567 39 H 5.312908 3.620221 5.023135 11.573636 2.720046 40 H 7.599684 6.121264 5.843212 15.089441 4.741147 41 H 7.617788 5.384213 5.935369 14.049662 4.727825 42 H 6.400306 3.239100 2.152541 12.830490 4.030932 43 H 3.362942 7.397071 8.746314 7.768047 5.878768 44 H 7.108658 2.106119 2.152868 11.806760 5.000900 45 H 4.118194 8.317766 9.941643 5.644215 7.166412 46 H 2.455779 5.711339 7.870276 5.665620 4.822809 47 H 5.858693 9.681255 11.449389 3.498535 8.942808 48 H 4.854313 7.578126 9.724592 3.503220 7.222000 11 12 13 14 15 11 C 0.000000 12 C 2.561986 0.000000 13 C 2.541308 2.545905 0.000000 14 C 1.539735 3.927523 3.098742 0.000000 15 C 1.511927 2.923043 3.896385 2.497619 0.000000 16 C 3.176495 3.117245 1.397925 3.856869 4.507232 17 C 3.586127 3.662034 1.400464 3.652100 4.947072 18 C 3.693037 4.459230 5.944235 4.303180 2.231750 19 C 4.457610 4.424050 2.457935 4.878245 5.846566 20 C 4.761725 4.829476 2.447119 4.710411 6.199121 21 C 4.939994 2.548364 3.660147 6.169035 5.464568 22 C 3.934221 4.625117 6.235683 4.770275 2.452544 23 C 5.091077 5.112149 2.804777 5.214093 6.553770 24 C 4.957752 5.563376 7.076331 5.359844 3.595743 25 C 5.686563 3.495975 4.290268 6.626692 6.184347 26 C 6.194048 6.716524 8.379125 6.634127 4.748788 27 C 5.233979 5.788055 7.080461 5.412390 4.130293 28 C 7.385946 7.834371 9.480353 7.713216 5.997252 29 C 6.598475 7.051840 8.350065 6.686976 5.518824 30 C 7.568289 7.988923 9.475910 7.744326 6.327834 31 C 8.945305 9.308407 10.775505 9.054256 7.741539 32 H 1.093697 2.838416 2.638962 2.157243 2.111479 33 H 2.804533 1.091929 3.479337 4.158671 2.586780 34 H 2.781253 1.089344 2.839978 4.260656 3.137064 35 H 2.172631 4.200966 3.570835 1.090449 2.756798 36 H 2.180785 4.267834 2.729582 1.092742 3.453204 37 H 2.171524 4.724812 4.038489 1.093377 2.723319 38 H 3.236610 2.422127 2.762966 3.796179 3.771275 39 H 3.774128 3.894833 2.132889 3.657143 4.978135 40 H 5.166997 5.105796 3.433275 5.655257 6.482277 41 H 5.645170 5.738209 3.432358 5.414235 7.059198 42 H 5.128279 2.887772 3.955790 6.443944 5.647494 43 H 4.968851 5.510960 7.239688 5.807411 3.512412 44 H 6.537464 4.479817 5.094320 7.346973 7.024221 45 H 6.383409 6.910881 8.652941 6.936131 4.881594 46 H 4.577453 5.174966 6.229414 4.657412 3.718227 47 H 8.326867 8.743972 10.466925 8.685888 6.895438 48 H 7.058059 7.469272 8.591986 7.018355 6.146615 16 17 18 19 20 16 C 0.000000 17 C 2.375289 0.000000 18 C 6.669322 6.866548 0.000000 19 C 1.387590 2.790657 8.031491 0.000000 20 C 2.761262 1.394613 8.201413 2.429608 0.000000 21 C 3.797920 4.349037 6.838567 4.565663 5.039381 22 C 6.691132 7.346364 1.374756 8.041898 8.608593 23 C 2.371810 2.392587 8.689701 1.389861 1.388894 24 C 7.940983 7.844955 1.474355 9.297522 9.216260 25 C 4.952789 4.417869 7.270638 5.638105 5.159741 26 C 9.161100 9.209408 2.517992 10.530233 10.576378 27 C 8.133450 7.619125 2.489125 9.444007 8.996983 28 C 10.355021 10.202796 3.790249 11.718172 11.584384 29 C 9.454647 8.787923 3.771402 10.748969 10.156778 30 C 10.495532 10.022450 4.287719 11.826442 11.402493 31 C 11.841844 11.241020 5.720125 13.159058 12.612429 32 H 2.750125 3.857006 4.323174 3.977882 4.823495 33 H 4.149763 4.513061 3.627922 5.486133 5.771274 34 H 2.902241 4.139956 4.790300 4.181824 5.135474 35 H 4.588852 3.871251 4.121204 5.613354 5.027088 36 H 3.402230 3.025036 5.370239 4.187043 3.872756 37 H 4.571180 4.651966 4.315349 5.534661 5.600155 38 H 4.051391 2.941537 4.957047 5.115184 4.265954 39 H 3.355131 1.083175 6.667471 3.873770 2.151412 40 H 2.155753 3.873560 8.675467 1.082959 3.415436 41 H 3.844978 2.168442 8.976063 3.404281 1.083815 42 H 3.716733 4.825682 7.111221 4.408956 5.392780 43 H 7.611644 8.387688 2.218402 8.950247 9.635750 44 H 5.845044 4.979861 7.978008 6.429769 5.632399 45 H 9.290174 9.604600 2.749801 10.659409 10.943877 46 H 7.366891 6.656081 2.675312 8.634601 8.024268 47 H 11.288743 11.234488 4.665574 12.659685 12.614140 48 H 9.788220 8.864223 4.638488 11.029887 10.202359 21 22 23 24 25 21 C 0.000000 22 C 6.927523 0.000000 23 C 5.112645 8.888995 0.000000 24 C 7.805204 2.546446 9.844545 0.000000 25 C 2.096107 7.722016 5.704938 7.931345 0.000000 26 C 8.871518 3.040919 11.151499 1.406437 9.069114 27 C 7.924828 3.785456 9.801175 1.406078 7.690067 28 C 9.889970 4.426829 12.256659 2.431515 9.870022 29 C 9.047577 4.970595 11.037380 2.431199 8.615040 30 C 9.977222 5.237732 12.213369 2.813560 9.670006 31 C 11.193620 6.646582 13.486024 4.245982 10.732339 32 H 4.985547 4.229955 4.846973 5.704561 6.082884 33 H 3.214108 3.870832 6.152490 4.632329 3.881982 34 H 2.658451 4.641367 5.126072 6.039105 4.151540 35 H 6.440341 4.883758 5.769634 4.927450 6.570156 36 H 6.203504 5.795624 4.359970 6.423858 6.645070 37 H 7.050096 4.633087 5.967375 5.384908 7.643251 38 H 3.709174 5.717584 5.168826 5.628466 3.181941 39 H 4.730459 7.337732 3.378736 7.477266 4.358270 40 H 5.072257 8.534158 2.164654 10.005767 6.379954 41 H 5.825273 9.484850 2.145780 9.896562 5.632136 42 H 1.080861 6.993315 5.190014 8.195871 3.155008 43 H 7.674011 1.079821 9.860682 2.953526 8.536075 44 H 3.140500 8.542802 6.308313 8.496383 1.081049 45 H 9.055456 2.744736 11.397219 2.166521 9.480624 46 H 7.300752 4.047318 8.894605 2.148658 6.958626 47 H 10.755394 5.087676 13.248079 3.414333 10.795259 48 H 9.346993 5.911302 11.187294 3.414018 8.682029 26 27 28 29 30 26 C 0.000000 27 C 2.418304 0.000000 28 C 1.387738 2.793798 0.000000 29 C 2.792524 1.388809 2.429159 0.000000 30 C 2.419040 2.419749 1.406081 1.404962 0.000000 31 C 3.728407 3.730493 2.459814 2.461022 1.432424 32 H 6.832060 6.153942 8.100848 7.535838 8.417225 33 H 5.736160 4.904955 6.825348 6.141022 7.007560 34 H 7.084687 6.472452 8.294639 7.776812 8.608650 35 H 6.260559 4.727552 7.205080 5.915766 7.064907 36 H 7.715864 6.400053 8.778964 7.643297 8.755343 37 H 6.537997 5.594605 7.643449 6.850506 7.787868 38 H 6.966863 5.250431 7.810154 6.320104 7.535813 39 H 8.871002 7.072199 9.756803 8.148513 9.442589 40 H 11.179263 10.261728 12.416307 11.594158 12.615094 41 H 11.281289 9.549147 12.217827 10.632335 11.929908 42 H 9.194273 8.479212 10.294424 9.659303 10.513915 43 H 2.932648 4.329167 4.271724 5.332799 5.317394 44 H 9.631262 8.104083 10.318548 8.904074 9.990955 45 H 1.084785 3.407790 2.133196 3.877201 3.395035 46 H 3.396376 1.083416 3.877147 2.150185 3.404990 47 H 2.149613 3.878296 1.084509 3.411310 2.160077 48 H 3.877116 2.150277 3.411402 1.084601 2.158866 31 32 33 34 35 31 C 0.000000 32 H 9.820514 0.000000 33 H 8.322695 3.271461 0.000000 34 H 9.967757 2.632195 1.779492 0.000000 35 H 8.310339 3.063879 4.262176 4.761078 0.000000 36 H 10.038622 2.504662 4.730499 4.559813 1.776022 37 H 9.102839 2.483533 4.864171 4.903147 1.774357 38 H 8.698763 4.050849 2.601393 3.472981 3.491468 39 H 10.592316 4.313980 4.552458 4.598592 3.559806 40 H 13.974552 4.505294 6.160858 4.660548 6.484444 41 H 13.077810 5.801013 6.627102 6.136358 5.586936 42 H 11.777444 4.946565 3.600844 2.560813 6.871789 43 H 6.655951 5.164438 4.721553 5.431901 5.936635 44 H 10.953663 7.016793 4.776781 5.203985 7.172296 45 H 4.591080 6.867279 5.953597 7.117016 6.721412 46 H 4.608356 5.582823 4.407513 5.959518 3.876185 47 H 2.679478 8.980504 7.719072 9.138695 8.222333 48 H 2.681487 8.061609 6.620978 8.291335 6.134122 36 37 38 39 40 36 H 0.000000 37 H 1.772252 0.000000 38 H 4.003235 4.830245 0.000000 39 H 3.164473 4.713753 2.455292 0.000000 40 H 4.993590 6.183343 6.090998 4.956636 0.000000 41 H 4.535300 6.302572 4.816577 2.503542 4.302621 42 H 6.464801 7.224631 4.536040 5.383879 4.697961 43 H 6.827827 5.588566 6.717768 8.400813 9.373925 44 H 7.335480 8.394360 3.710042 4.758022 7.206171 45 H 8.023000 6.742969 7.503386 9.377489 11.219296 46 H 5.573136 4.987961 4.330505 6.052677 9.505496 47 H 9.763028 8.554360 8.843694 10.815016 13.319648 48 H 7.890861 7.267720 6.393130 8.118419 11.933614 41 42 43 44 45 41 H 0.000000 42 H 6.267450 0.000000 43 H 10.531039 7.668540 0.000000 44 H 5.921079 4.170293 9.358204 0.000000 45 H 11.718838 9.255535 2.272762 10.125121 0.000000 46 H 8.530658 7.919946 4.797709 7.349154 4.300170 47 H 13.268926 11.112672 4.722550 11.250071 2.456724 48 H 10.575175 10.049559 6.353639 8.850120 4.961768 46 47 48 46 H 0.000000 47 H 4.961652 0.000000 48 H 2.483005 4.306467 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2695057 0.0623928 0.0590883 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.7740415491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000061 -0.000182 0.000314 Rot= 1.000000 0.000027 -0.000011 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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1350 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2894 1207. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342005 A.U. after 8 cycles NFock= 8 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 0.000004525 0.000003466 -0.000004479 2 9 -0.000017876 -0.000004932 0.000006642 3 9 0.000012343 -0.000000701 0.000001719 4 8 0.000025347 -0.000002835 0.000021035 5 7 -0.000041257 -0.000005137 -0.000087937 6 7 -0.000015137 0.000026819 -0.000005241 7 7 0.000053061 -0.000004864 -0.000016383 8 7 -0.000007619 0.000006506 0.000033373 9 7 0.000013518 0.000014422 0.000005636 10 6 -0.000013731 0.000023380 -0.000008962 11 6 -0.000000965 -0.000020094 0.000016636 12 6 0.000027831 0.000014995 0.000018857 13 6 -0.000006020 -0.000005676 -0.000019108 14 6 0.000004377 -0.000008126 -0.000014889 15 6 -0.000007417 -0.000025939 0.000009616 16 6 -0.000030475 -0.000002843 0.000006495 17 6 -0.000014210 0.000000188 -0.000010306 18 6 0.000001298 -0.000026618 0.000008831 19 6 0.000029176 -0.000002086 0.000026738 20 6 0.000008095 0.000006070 -0.000001004 21 6 0.000006182 0.000038110 0.000042250 22 6 0.000009127 0.000006705 -0.000004361 23 6 -0.000017249 0.000005419 -0.000016509 24 6 0.000008542 -0.000002212 0.000017443 25 6 -0.000014910 -0.000055714 0.000021232 26 6 0.000016403 -0.000002339 0.000021237 27 6 0.000014903 0.000017425 -0.000055523 28 6 0.000004148 -0.000011006 0.000032297 29 6 -0.000020028 0.000004018 -0.000018196 30 6 0.000003193 0.000013321 -0.000002837 31 6 -0.000039221 -0.000028344 -0.000006979 32 1 0.000021042 0.000017223 -0.000016277 33 1 -0.000003802 0.000010796 0.000012059 34 1 -0.000002699 0.000001602 -0.000015501 35 1 -0.000000485 -0.000004236 -0.000006469 36 1 0.000006092 0.000002377 0.000003212 37 1 -0.000006041 0.000007074 0.000000103 38 1 -0.000010488 0.000001440 0.000016813 39 1 -0.000005709 -0.000003180 -0.000001593 40 1 -0.000005254 -0.000002713 0.000002039 41 1 -0.000002889 0.000000898 -0.000005899 42 1 -0.000003345 -0.000000939 -0.000009664 43 1 0.000003941 -0.000002467 0.000001425 44 1 0.000003196 -0.000009813 0.000002734 45 1 0.000002947 0.000006391 -0.000003033 46 1 0.000016689 0.000004457 0.000000953 47 1 -0.000002245 -0.000002845 0.000008272 48 1 -0.000006904 0.000002556 -0.000006499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087937 RMS 0.000017697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052212 RMS 0.000013200 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= -5.02D-07 DEPred=-6.34D-07 R= 7.92D-01 Trust test= 7.92D-01 RLast= 7.10D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00408 0.00579 0.00624 0.00708 Eigenvalues --- 0.00942 0.01084 0.01170 0.01444 0.01531 Eigenvalues --- 0.01580 0.01654 0.01671 0.01732 0.01785 Eigenvalues --- 0.01904 0.02015 0.02020 0.02085 0.02092 Eigenvalues --- 0.02109 0.02121 0.02129 0.02131 0.02139 Eigenvalues --- 0.02163 0.02169 0.02189 0.02197 0.02227 Eigenvalues --- 0.02229 0.02239 0.02323 0.02427 0.02449 Eigenvalues --- 0.02494 0.02585 0.02821 0.03770 0.04796 Eigenvalues --- 0.04857 0.05251 0.05475 0.05534 0.05627 Eigenvalues --- 0.05796 0.06601 0.07503 0.09358 0.12856 Eigenvalues --- 0.14262 0.15922 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16017 0.16084 0.16229 0.16954 Eigenvalues --- 0.17431 0.18776 0.19241 0.21743 0.22181 Eigenvalues --- 0.22448 0.22860 0.23195 0.23620 0.23930 Eigenvalues --- 0.24159 0.24381 0.24669 0.24924 0.24984 Eigenvalues --- 0.25000 0.25000 0.25066 0.25084 0.25694 Eigenvalues --- 0.26494 0.26854 0.27729 0.28169 0.29140 Eigenvalues --- 0.29449 0.31173 0.31863 0.33011 0.34418 Eigenvalues --- 0.34522 0.34611 0.34672 0.34793 0.35120 Eigenvalues --- 0.35247 0.35339 0.35432 0.35437 0.35534 Eigenvalues --- 0.35599 0.35626 0.35683 0.35872 0.35998 Eigenvalues --- 0.36031 0.38732 0.40731 0.41148 0.41740 Eigenvalues --- 0.42377 0.42446 0.43750 0.44703 0.45457 Eigenvalues --- 0.45753 0.46114 0.46490 0.46778 0.46974 Eigenvalues --- 0.47190 0.47569 0.48016 0.48878 0.50800 Eigenvalues --- 0.51641 0.52184 0.53660 0.54407 0.58807 Eigenvalues --- 0.61410 0.64788 1.25310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.35979776D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44126 -0.01565 -0.17442 -0.11219 -0.05729 RFO-DIIS coefs: -0.02871 -0.05300 Iteration 1 RMS(Cart)= 0.00108004 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34257 -0.00000 -0.00026 0.00015 -0.00011 3.34247 R2 3.26101 0.00000 0.00002 0.00004 0.00006 3.26107 R3 2.57609 0.00000 -0.00005 0.00005 0.00000 2.57610 R4 2.54575 -0.00001 0.00009 -0.00013 -0.00004 2.54571 R5 2.67089 -0.00002 0.00010 -0.00012 -0.00002 2.67087 R6 1.84834 0.00000 0.00003 -0.00001 0.00002 1.84836 R7 2.57423 -0.00002 0.00001 0.00000 0.00001 2.57424 R8 2.75376 -0.00002 0.00017 -0.00017 -0.00000 2.75376 R9 2.54842 0.00002 -0.00008 0.00009 0.00001 2.54843 R10 2.45319 0.00001 0.00003 -0.00003 0.00000 2.45319 R11 2.61595 0.00002 -0.00012 0.00011 -0.00001 2.61594 R12 2.50839 -0.00001 0.00002 -0.00003 -0.00001 2.50838 R13 2.50571 -0.00003 0.00004 -0.00008 -0.00004 2.50567 R14 2.56706 0.00002 -0.00009 0.00008 -0.00002 2.56704 R15 2.19957 0.00001 -0.00003 0.00002 -0.00001 2.19956 R16 2.97182 0.00002 -0.00020 0.00029 0.00009 2.97190 R17 2.93933 -0.00000 -0.00007 0.00002 -0.00005 2.93927 R18 2.91481 0.00005 -0.00019 0.00032 0.00013 2.91494 R19 2.90968 0.00001 -0.00008 0.00015 0.00007 2.90975 R20 2.85713 0.00001 0.00000 0.00004 0.00005 2.85718 R21 2.06679 -0.00003 0.00009 -0.00012 -0.00003 2.06676 R22 2.06345 -0.00000 0.00001 0.00000 0.00001 2.06346 R23 2.05856 -0.00001 0.00007 -0.00007 -0.00000 2.05856 R24 2.64169 0.00004 0.00000 0.00009 0.00009 2.64179 R25 2.64649 0.00002 -0.00014 0.00013 -0.00001 2.64648 R26 2.06065 0.00000 -0.00003 0.00001 -0.00002 2.06063 R27 2.06498 -0.00001 0.00005 -0.00006 -0.00001 2.06497 R28 2.06618 -0.00001 0.00003 -0.00004 -0.00001 2.06617 R29 2.62217 -0.00002 0.00003 -0.00007 -0.00004 2.62213 R30 2.63544 -0.00001 0.00008 -0.00006 0.00002 2.63545 R31 2.04690 -0.00000 0.00002 -0.00002 -0.00000 2.04690 R32 2.59791 -0.00001 0.00005 -0.00006 -0.00001 2.59791 R33 2.78613 0.00002 -0.00003 0.00007 0.00005 2.78618 R34 2.62646 0.00002 -0.00004 0.00008 0.00004 2.62650 R35 2.04650 0.00001 -0.00002 0.00003 0.00001 2.04651 R36 2.62463 -0.00000 -0.00007 0.00004 -0.00003 2.62460 R37 2.04811 0.00001 -0.00003 0.00004 0.00001 2.04812 R38 2.04253 -0.00001 0.00003 -0.00002 0.00001 2.04254 R39 2.04057 0.00000 -0.00002 0.00003 0.00001 2.04058 R40 2.65778 0.00002 -0.00004 0.00004 -0.00000 2.65778 R41 2.65710 0.00005 -0.00016 0.00024 0.00008 2.65718 R42 2.04289 -0.00001 0.00001 -0.00001 -0.00000 2.04289 R43 2.62245 -0.00002 0.00003 -0.00008 -0.00006 2.62239 R44 2.04995 -0.00000 0.00004 -0.00001 0.00002 2.04997 R45 2.62447 -0.00003 0.00009 -0.00013 -0.00004 2.62443 R46 2.04736 -0.00001 0.00005 -0.00007 -0.00002 2.04734 R47 2.65711 0.00003 -0.00008 0.00013 0.00005 2.65716 R48 2.04943 0.00000 0.00000 0.00002 0.00002 2.04944 R49 2.65499 0.00001 -0.00007 0.00007 -0.00000 2.65499 R50 2.04960 0.00001 -0.00001 0.00004 0.00003 2.04963 R51 2.70689 -0.00003 0.00010 -0.00012 -0.00002 2.70687 A1 1.55579 0.00001 0.00000 0.00005 0.00005 1.55584 A2 1.87901 -0.00004 -0.00010 -0.00007 -0.00017 1.87884 A3 2.09978 -0.00002 0.00017 -0.00014 0.00004 2.09982 A4 1.90560 0.00004 -0.00009 0.00018 0.00009 1.90570 A5 2.27747 -0.00002 -0.00007 -0.00004 -0.00010 2.27737 A6 1.96463 -0.00000 -0.00003 0.00008 0.00005 1.96468 A7 1.79155 -0.00005 0.00004 -0.00011 -0.00007 1.79148 A8 1.79193 -0.00002 -0.00006 0.00013 0.00007 1.79200 A9 1.87041 -0.00001 -0.00007 0.00001 -0.00006 1.87034 A10 1.90427 -0.00002 0.00004 -0.00033 -0.00029 1.90398 A11 1.93146 0.00001 0.00003 0.00005 0.00008 1.93154 A12 1.91944 0.00002 0.00021 -0.00006 0.00015 1.91960 A13 1.90819 0.00000 -0.00013 0.00023 0.00010 1.90829 A14 1.92919 0.00000 -0.00008 0.00009 0.00002 1.92921 A15 1.94297 -0.00000 -0.00017 0.00015 -0.00001 1.94296 A16 1.97721 0.00001 0.00009 -0.00002 0.00007 1.97728 A17 1.85258 -0.00000 0.00014 -0.00014 0.00000 1.85258 A18 1.91734 -0.00000 0.00001 -0.00001 0.00000 1.91734 A19 1.89934 0.00000 -0.00006 0.00009 0.00003 1.89937 A20 1.87045 -0.00000 -0.00001 -0.00009 -0.00010 1.87036 A21 1.95490 -0.00004 0.00012 -0.00027 -0.00015 1.95475 A22 1.89054 0.00000 0.00011 -0.00010 0.00001 1.89055 A23 1.87417 0.00001 -0.00014 0.00011 -0.00003 1.87414 A24 1.89323 0.00002 -0.00003 0.00008 0.00005 1.89328 A25 1.94180 0.00001 -0.00009 0.00013 0.00003 1.94183 A26 1.90824 -0.00001 0.00004 0.00005 0.00009 1.90833 A27 2.14746 0.00002 -0.00019 0.00018 -0.00001 2.14745 A28 2.10826 -0.00001 0.00010 -0.00009 0.00002 2.10828 A29 2.02745 -0.00001 0.00008 -0.00009 -0.00001 2.02744 A30 1.92365 0.00001 -0.00012 0.00009 -0.00003 1.92362 A31 1.93255 -0.00000 -0.00002 0.00001 -0.00000 1.93255 A32 1.91913 -0.00001 0.00005 -0.00005 -0.00000 1.91912 A33 1.90028 -0.00000 -0.00000 0.00001 0.00001 1.90029 A34 1.89685 -0.00000 0.00004 0.00000 0.00005 1.89690 A35 1.89064 0.00000 0.00005 -0.00006 -0.00001 1.89063 A36 1.97869 -0.00001 0.00007 -0.00011 -0.00004 1.97865 A37 2.10747 0.00001 0.00001 0.00009 0.00010 2.10756 A38 2.19654 -0.00001 -0.00008 0.00003 -0.00005 2.19649 A39 2.08094 0.00002 -0.00008 0.00014 0.00006 2.08100 A40 2.04038 -0.00003 0.00014 -0.00017 -0.00004 2.04034 A41 2.16187 0.00000 -0.00006 0.00003 -0.00002 2.16184 A42 2.13298 0.00001 -0.00004 0.00005 0.00002 2.13300 A43 2.05588 0.00000 0.00003 -0.00006 -0.00003 2.05585 A44 2.09430 -0.00001 0.00001 0.00000 0.00001 2.09431 A45 1.99795 0.00000 -0.00001 -0.00001 -0.00001 1.99793 A46 2.07449 0.00003 -0.00013 0.00019 0.00006 2.07455 A47 2.21074 -0.00003 0.00014 -0.00019 -0.00005 2.21070 A48 2.04707 0.00000 -0.00002 0.00003 0.00002 2.04708 A49 2.11230 0.00000 0.00001 0.00002 0.00002 2.11232 A50 2.12382 -0.00000 0.00001 -0.00005 -0.00004 2.12378 A51 2.06881 -0.00000 -0.00001 0.00001 -0.00001 2.06880 A52 2.12175 0.00000 -0.00003 0.00004 0.00002 2.12177 A53 2.09263 0.00000 0.00004 -0.00005 -0.00001 2.09262 A54 1.93073 -0.00001 0.00010 -0.00020 -0.00010 1.93063 A55 2.14372 0.00001 0.00008 0.00003 0.00011 2.14383 A56 2.20871 0.00000 -0.00018 0.00017 -0.00001 2.20871 A57 1.92769 0.00000 -0.00004 -0.00001 -0.00005 1.92764 A58 2.10535 0.00000 -0.00001 0.00006 0.00005 2.10541 A59 2.25013 -0.00000 0.00004 -0.00005 -0.00000 2.25013 A60 2.06942 -0.00000 -0.00005 0.00003 -0.00002 2.06940 A61 2.08557 -0.00000 0.00001 0.00001 0.00002 2.08559 A62 2.12820 0.00000 0.00004 -0.00004 0.00000 2.12820 A63 2.12670 -0.00003 0.00018 -0.00026 -0.00008 2.12662 A64 2.08659 0.00002 -0.00011 0.00016 0.00005 2.08664 A65 2.06990 0.00001 -0.00007 0.00010 0.00003 2.06993 A66 2.00493 0.00004 0.00001 -0.00001 0.00000 2.00493 A67 2.12286 -0.00003 0.00003 -0.00007 -0.00004 2.12282 A68 2.15539 -0.00001 -0.00004 0.00008 0.00003 2.15542 A69 2.11123 -0.00001 0.00004 -0.00005 -0.00002 2.11121 A70 2.09944 0.00001 -0.00003 0.00004 0.00002 2.09945 A71 2.07250 -0.00000 -0.00001 0.00001 0.00000 2.07250 A72 2.10987 -0.00000 0.00001 -0.00004 -0.00003 2.10985 A73 2.07274 0.00001 -0.00006 0.00007 0.00001 2.07276 A74 2.10057 -0.00001 0.00005 -0.00004 0.00002 2.10058 A75 2.09369 -0.00001 0.00008 -0.00008 0.00001 2.09369 A76 2.09971 -0.00000 0.00003 -0.00005 -0.00001 2.09970 A77 2.08978 0.00001 -0.00012 0.00012 0.00001 2.08979 A78 2.09477 -0.00002 0.00011 -0.00011 -0.00000 2.09477 A79 2.09909 0.00000 -0.00001 -0.00000 -0.00002 2.09908 A80 2.08933 0.00002 -0.00009 0.00011 0.00002 2.08934 A81 2.08691 0.00002 -0.00016 0.00017 0.00001 2.08692 A82 2.09660 -0.00001 0.00008 -0.00008 0.00000 2.09660 A83 2.09967 -0.00002 0.00008 -0.00010 -0.00001 2.09966 A84 3.14069 -0.00002 0.00008 -0.00110 -0.00102 3.13967 A85 3.14144 -0.00002 0.00013 -0.00122 -0.00109 3.14035 D1 0.00632 -0.00000 0.00001 -0.00012 -0.00011 0.00621 D2 3.11632 0.00000 0.00013 -0.00012 0.00001 3.11633 D3 -0.00395 -0.00000 0.00008 -0.00006 0.00002 -0.00394 D4 3.13312 0.00000 0.00008 0.00010 0.00018 3.13330 D5 -2.78236 0.00000 -0.00131 0.00067 -0.00064 -2.78300 D6 -0.70473 0.00000 -0.00107 0.00042 -0.00065 -0.70538 D7 1.42161 -0.00000 -0.00112 0.00036 -0.00077 1.42084 D8 3.11699 -0.00000 0.00047 -0.00004 0.00043 3.11741 D9 0.00012 -0.00001 -0.00018 -0.00034 -0.00052 -0.00040 D10 -0.99832 0.00001 0.00110 0.00038 0.00147 -0.99684 D11 1.08900 0.00000 0.00120 0.00025 0.00145 1.09045 D12 -3.13514 0.00001 0.00123 0.00032 0.00155 -3.13359 D13 2.11256 0.00002 0.00190 0.00076 0.00265 2.11522 D14 -2.08330 0.00002 0.00200 0.00063 0.00263 -2.08067 D15 -0.02425 0.00002 0.00203 0.00070 0.00273 -0.02152 D16 -0.00495 0.00001 0.00023 0.00010 0.00033 -0.00462 D17 -3.13982 0.00000 0.00002 0.00008 0.00010 -3.13972 D18 -3.11847 -0.00000 -0.00051 -0.00024 -0.00075 -3.11922 D19 0.02984 -0.00001 -0.00072 -0.00026 -0.00098 0.02887 D20 -0.00682 0.00001 -0.00009 0.00026 0.00017 -0.00665 D21 -3.11492 0.00000 -0.00022 0.00026 0.00004 -3.11487 D22 0.00374 -0.00001 0.00016 -0.00031 -0.00016 0.00358 D23 -3.13356 -0.00000 -0.00003 -0.00008 -0.00011 -3.13367 D24 0.00477 0.00002 0.00008 0.00049 0.00056 0.00534 D25 3.14157 0.00000 0.00005 0.00014 0.00019 -3.14142 D26 0.00730 0.00000 -0.00017 0.00018 0.00001 0.00731 D27 -3.14132 0.00001 0.00005 0.00020 0.00026 -3.14107 D28 -0.00765 -0.00001 0.00005 -0.00043 -0.00038 -0.00803 D29 3.13884 0.00000 0.00008 -0.00008 0.00000 3.13884 D30 -0.90619 -0.00001 -0.00053 -0.00017 -0.00070 -0.90689 D31 1.26499 -0.00002 -0.00058 -0.00007 -0.00066 1.26433 D32 -2.97037 -0.00002 -0.00046 -0.00028 -0.00073 -2.97110 D33 -2.97401 0.00001 -0.00065 0.00025 -0.00040 -2.97441 D34 -0.80284 0.00001 -0.00070 0.00034 -0.00036 -0.80319 D35 1.24500 0.00001 -0.00057 0.00014 -0.00043 1.24456 D36 1.18796 -0.00000 -0.00061 0.00002 -0.00058 1.18738 D37 -2.92405 -0.00000 -0.00066 0.00011 -0.00054 -2.92459 D38 -0.87622 -0.00000 -0.00053 -0.00009 -0.00062 -0.87684 D39 1.15706 0.00000 -0.00008 -0.00001 -0.00009 1.15697 D40 -0.92868 0.00001 -0.00026 0.00022 -0.00004 -0.92872 D41 -3.02829 0.00000 -0.00024 0.00003 -0.00021 -3.02850 D42 -3.07928 -0.00001 -0.00002 -0.00023 -0.00025 -3.07952 D43 1.11817 -0.00000 -0.00021 0.00001 -0.00020 1.11797 D44 -0.98144 -0.00001 -0.00019 -0.00018 -0.00037 -0.98181 D45 -0.97064 0.00000 -0.00009 0.00008 -0.00001 -0.97065 D46 -3.05638 0.00001 -0.00028 0.00032 0.00004 -3.05635 D47 1.12719 0.00000 -0.00026 0.00013 -0.00013 1.12706 D48 -3.09163 0.00001 -0.00052 0.00049 -0.00003 -3.09166 D49 0.05728 0.00001 -0.00025 0.00002 -0.00023 0.05705 D50 1.13532 0.00001 -0.00037 0.00031 -0.00006 1.13525 D51 -1.99896 0.00001 -0.00010 -0.00016 -0.00026 -1.99922 D52 -0.98000 -0.00001 -0.00050 0.00017 -0.00033 -0.98033 D53 2.16891 -0.00001 -0.00023 -0.00030 -0.00053 2.16838 D54 1.12573 0.00000 0.00027 0.00006 0.00034 1.12607 D55 -0.97795 0.00000 0.00037 -0.00001 0.00035 -0.97760 D56 -3.06666 0.00000 0.00028 0.00009 0.00037 -3.06629 D57 -1.07881 -0.00000 0.00027 -0.00001 0.00026 -1.07855 D58 3.10070 -0.00000 0.00036 -0.00009 0.00027 3.10097 D59 1.01199 0.00000 0.00028 0.00001 0.00029 1.01228 D60 -3.12163 -0.00000 0.00031 0.00004 0.00035 -3.12128 D61 1.05788 -0.00000 0.00041 -0.00004 0.00037 1.05824 D62 -1.03083 0.00000 0.00032 0.00007 0.00039 -1.03045 D63 1.96611 -0.00000 0.00004 -0.00010 -0.00006 1.96606 D64 -1.21126 0.00000 0.00018 -0.00011 0.00007 -1.21119 D65 -2.13204 -0.00000 -0.00010 0.00007 -0.00003 -2.13207 D66 0.97377 0.00000 0.00004 0.00007 0.00011 0.97388 D67 -0.07124 -0.00000 -0.00018 0.00013 -0.00004 -0.07128 D68 3.03457 0.00000 -0.00004 0.00013 0.00009 3.03466 D69 0.00167 -0.00000 -0.00004 -0.00016 -0.00020 0.00147 D70 -3.13941 -0.00000 0.00004 -0.00020 -0.00016 -3.13957 D71 3.13626 0.00000 -0.00030 0.00029 -0.00001 3.13625 D72 -0.00482 0.00000 -0.00022 0.00025 0.00003 -0.00479 D73 3.13897 0.00000 -0.00008 0.00024 0.00016 3.13913 D74 0.00541 0.00000 -0.00003 0.00021 0.00018 0.00559 D75 0.00421 0.00000 0.00017 -0.00020 -0.00003 0.00418 D76 -3.12935 0.00000 0.00022 -0.00023 -0.00001 -3.12936 D77 -3.13915 -0.00000 0.00019 -0.00017 0.00002 -3.13913 D78 0.00268 -0.00000 0.00012 -0.00011 0.00001 0.00268 D79 0.00195 -0.00000 0.00011 -0.00014 -0.00003 0.00192 D80 -3.13941 -0.00000 0.00003 -0.00007 -0.00004 -3.13945 D81 -0.00086 -0.00000 -0.00002 0.00003 0.00001 -0.00085 D82 3.14154 0.00000 -0.00005 0.00006 0.00002 3.14156 D83 3.13252 -0.00000 -0.00007 0.00007 -0.00000 3.13252 D84 -0.00826 0.00000 -0.00010 0.00010 0.00000 -0.00826 D85 0.00113 0.00000 -0.00015 0.00022 0.00007 0.00121 D86 -3.13546 0.00000 -0.00015 0.00004 -0.00011 -3.13557 D87 3.13805 -0.00000 0.00006 -0.00004 0.00002 3.13807 D88 0.00145 -0.00000 0.00006 -0.00022 -0.00016 0.00129 D89 -3.04922 -0.00001 -0.00069 -0.00057 -0.00126 -3.05049 D90 0.09335 -0.00001 -0.00068 -0.00052 -0.00121 0.09215 D91 0.09724 -0.00001 -0.00090 -0.00030 -0.00121 0.09603 D92 -3.04338 -0.00001 -0.00090 -0.00025 -0.00115 -3.04453 D93 -3.14157 -0.00000 0.00003 -0.00003 0.00000 -3.14157 D94 0.00177 0.00000 0.00006 -0.00005 0.00001 0.00179 D95 -0.00021 -0.00000 0.00011 -0.00010 0.00001 -0.00020 D96 -3.14005 0.00000 0.00014 -0.00011 0.00002 -3.14003 D97 3.14107 0.00000 -0.00008 0.00008 0.00000 3.14107 D98 -0.00229 0.00000 -0.00010 0.00010 -0.00001 -0.00230 D99 -0.00132 0.00000 -0.00005 0.00005 0.00000 -0.00132 D100 3.13851 -0.00000 -0.00007 0.00007 -0.00001 3.13850 D101 -3.13618 -0.00000 -0.00003 -0.00003 -0.00006 -3.13624 D102 0.01272 -0.00000 -0.00006 -0.00010 -0.00016 0.01256 D103 0.00444 -0.00000 -0.00004 -0.00008 -0.00012 0.00433 D104 -3.12985 -0.00000 -0.00007 -0.00015 -0.00021 -3.13006 D105 3.13696 0.00000 0.00002 0.00003 0.00005 3.13701 D106 -0.00263 0.00000 0.00002 0.00002 0.00004 -0.00259 D107 -0.00368 0.00000 0.00002 0.00008 0.00011 -0.00357 D108 3.13991 0.00000 0.00003 0.00007 0.00010 3.14001 D109 -0.00222 0.00000 0.00003 0.00001 0.00004 -0.00218 D110 -3.14035 -0.00000 0.00000 -0.00001 -0.00000 -3.14036 D111 3.13218 0.00000 0.00005 0.00008 0.00013 3.13232 D112 -0.00595 0.00000 0.00003 0.00006 0.00009 -0.00586 D113 0.00070 -0.00000 0.00000 -0.00002 -0.00002 0.00069 D114 -3.13985 -0.00000 -0.00002 -0.00001 -0.00003 -3.13988 D115 3.14027 0.00000 0.00000 -0.00001 -0.00001 3.14026 D116 -0.00028 -0.00000 -0.00002 -0.00000 -0.00002 -0.00030 D117 -0.00084 0.00000 0.00000 0.00005 0.00005 -0.00079 D118 -3.14114 0.00000 -0.00000 0.00002 0.00002 -3.14111 D119 3.13731 0.00000 0.00003 0.00007 0.00009 3.13741 D120 -0.00298 0.00000 0.00002 0.00004 0.00006 -0.00292 D121 0.00159 -0.00000 -0.00002 -0.00004 -0.00006 0.00153 D122 -3.14130 -0.00000 -0.00001 -0.00002 -0.00003 -3.14133 D123 -3.14104 -0.00000 0.00000 -0.00005 -0.00005 -3.14109 D124 -0.00075 -0.00000 0.00001 -0.00003 -0.00002 -0.00077 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.004441 0.000006 NO RMS Displacement 0.001080 0.000004 NO Predicted change in Energy=-1.568064D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752071 -1.799936 2.574742 2 9 0 -3.571677 -1.088659 1.762410 3 9 0 -7.055523 -1.114712 -1.387940 4 8 0 -0.881285 0.248618 -1.298416 5 7 0 -2.097518 2.061498 0.692555 6 7 0 1.545511 -1.031497 0.247680 7 7 0 -1.780021 2.763047 -0.431141 8 7 0 -3.430391 3.810543 0.710419 9 7 0 8.644035 1.044382 -1.641431 10 6 0 -1.567002 -0.226845 -0.157663 11 6 0 -0.895816 -1.588433 0.253261 12 6 0 -1.417771 0.808199 0.993716 13 6 0 -3.056321 -0.467974 -0.478837 14 6 0 -0.813834 -2.555494 -0.942134 15 6 0 0.473831 -1.417492 0.870389 16 6 0 -3.985112 -0.883897 0.479644 17 6 0 -3.548879 -0.283592 -1.776785 18 6 0 2.657397 -1.002323 1.071774 19 6 0 -5.327501 -1.108064 0.209292 20 6 0 -4.888680 -0.495820 -2.100605 21 6 0 -3.083464 2.703194 1.351933 22 6 0 2.414853 -1.386507 2.369279 23 6 0 -5.757121 -0.904618 -1.096774 24 6 0 3.950255 -0.573168 0.507731 25 6 0 -2.610216 3.797095 -0.372374 26 6 0 5.139638 -0.622342 1.256737 27 6 0 4.006769 -0.098610 -0.814680 28 6 0 6.345636 -0.207791 0.709518 29 6 0 5.208791 0.317781 -1.371904 30 6 0 6.390127 0.267527 -0.613067 31 6 0 7.633140 0.695788 -1.181683 32 1 0 -1.542158 -2.027333 1.018601 33 1 0 -0.355603 1.018936 1.134100 34 1 0 -1.835947 0.426696 1.924440 35 1 0 -0.157068 -2.148574 -1.711637 36 1 0 -1.803843 -2.721524 -1.373863 37 1 0 -0.415162 -3.519749 -0.615430 38 1 0 -1.048882 1.209892 -1.365932 39 1 0 -2.849270 0.027346 -2.543031 40 1 0 -6.007969 -1.428247 0.988559 41 1 0 -5.258734 -0.349906 -3.108789 42 1 0 -3.503803 2.337289 2.278053 43 1 0 3.102961 -1.444992 3.199408 44 1 0 -2.615873 4.563610 -1.134666 45 1 0 5.129442 -0.993705 2.275937 46 1 0 3.092374 -0.061012 -1.394534 47 1 0 7.256603 -0.251391 1.296391 48 1 0 5.240608 0.683584 -2.392476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456523 0.000000 3 F 8.782421 4.697081 0.000000 4 O 4.676086 4.288960 6.323599 0.000000 5 N 5.154945 3.638849 6.244884 2.954611 0.000000 6 N 2.575900 5.336973 8.755567 3.149356 4.799603 7 N 6.022262 4.780935 6.616903 2.807533 1.362229 8 N 7.241973 5.012866 6.465510 4.818783 2.199097 9 N 9.388789 12.859223 15.849355 9.564654 11.039157 10 C 3.913918 2.906566 5.694361 1.413362 2.498166 11 C 2.854740 3.112481 6.392178 2.404718 3.867695 12 C 3.743024 2.971241 6.415148 2.419673 1.457228 13 C 5.059874 2.382022 4.151909 2.432283 2.947828 14 C 3.923180 4.131811 6.421315 2.827460 5.063267 15 C 1.768757 4.155715 7.866568 3.052208 4.329761 16 C 5.260178 1.363212 3.601190 3.752044 3.504810 17 C 6.303433 3.629678 3.624709 2.761910 3.701829 18 C 2.554480 6.267838 10.020162 4.439023 5.669218 19 C 6.560124 2.344242 2.353138 4.886983 4.551094 20 C 7.441617 4.124178 2.363499 4.154144 4.704488 21 C 6.040263 3.845126 6.153094 4.230707 1.348570 22 C 1.725683 6.024579 10.192085 5.195204 5.921287 23 C 7.526700 3.603467 1.347132 5.014418 5.039071 24 C 4.000734 7.643259 11.180965 5.223148 6.599332 25 C 7.163605 5.417777 6.702087 4.054436 2.099817 26 C 4.730180 8.738430 12.488342 6.598400 7.739362 27 C 4.997574 8.065633 11.123641 4.924189 6.648319 28 C 6.107533 10.011874 13.594591 7.514552 8.742815 29 C 6.318473 9.428607 12.347700 6.090912 7.790038 30 C 6.798839 10.330522 13.538705 7.303663 8.772862 31 C 8.227301 11.721769 14.801259 8.526958 10.003182 32 H 2.781505 2.356546 6.084531 3.314405 4.139236 33 H 3.353868 3.896135 7.470079 2.605162 2.077539 34 H 3.475431 2.309830 6.371168 3.365991 2.063623 35 H 4.395580 4.985176 6.983004 2.538065 5.222087 36 H 4.793068 3.953188 5.492012 3.111037 5.218585 37 H 3.807543 4.639817 7.104602 3.858021 5.974233 38 H 5.275548 4.629725 6.440808 0.978107 2.462162 39 H 6.519220 4.506015 4.509001 2.339016 3.895116 40 H 6.953580 2.578698 2.615993 5.858756 5.249530 41 H 8.398506 5.207735 2.602826 4.774698 5.500761 42 H 5.942821 3.465201 6.162023 4.902171 2.137171 43 H 2.458226 6.836865 11.151127 6.242832 6.754611 44 H 8.099227 6.422987 7.212349 4.653468 3.141336 45 H 4.461017 8.716777 12.724465 7.102690 8.004394 46 H 4.925041 7.445262 10.202458 3.986863 5.982973 47 H 6.807430 10.870595 14.587252 8.556182 9.654722 48 H 7.140594 9.902539 12.467469 6.234078 8.078623 6 7 8 9 10 6 N 0.000000 7 N 5.091023 0.000000 8 N 6.958381 2.263654 0.000000 9 N 7.633286 10.633886 12.608513 0.000000 10 C 3.240294 3.009921 4.530595 10.396291 0.000000 11 C 2.504054 4.492838 5.981806 10.076226 1.572663 12 C 3.566804 2.445991 3.625599 10.403832 1.555397 13 C 4.692786 3.474293 4.456452 11.854838 1.542520 14 C 3.050366 5.429688 7.078399 10.143934 2.570070 15 C 1.298174 4.924503 6.526936 8.895072 2.576728 16 C 5.537453 4.357999 4.732730 12.950389 2.585562 17 C 5.532687 3.771158 4.791885 12.265765 2.559807 18 C 1.384295 6.010611 7.768875 6.884062 4.467486 19 C 6.873545 5.289638 5.295549 14.256998 3.879762 20 C 6.870241 4.803237 5.345392 13.627819 3.857579 21 C 6.049355 2.209502 1.325941 12.216632 3.628177 22 C 2.320123 6.531318 7.995501 7.797289 4.856483 23 C 7.426445 5.450886 5.559888 14.542645 4.347229 24 C 2.461805 6.696854 8.586730 5.409892 5.568017 25 C 6.400768 1.327379 1.358421 11.655304 4.162511 26 C 3.755443 7.886156 9.664074 4.843361 6.865563 27 C 2.838429 6.467080 8.539248 4.847080 5.613826 28 C 4.892136 8.726585 10.569660 3.518172 7.960038 29 C 4.226491 7.463769 9.548347 3.521575 6.905243 30 C 5.089072 8.544707 10.523647 2.596370 7.985468 31 C 6.487359 9.666668 11.648325 1.163957 9.302821 32 H 3.334622 5.010596 6.143387 10.966756 2.150807 33 H 2.933300 2.742420 4.174554 9.417945 2.165205 34 H 4.046245 3.318196 3.932750 11.087244 2.198773 35 H 2.825873 5.328946 7.217484 9.362654 2.845310 36 H 4.087024 5.565053 7.046828 11.109086 2.785437 37 H 3.283382 6.431976 8.036333 10.195735 3.518451 38 H 3.789253 1.954658 4.092213 9.698243 1.947454 39 H 5.312562 3.617656 5.023467 11.573388 2.720075 40 H 7.600090 6.120297 5.845185 15.090128 4.741242 41 H 7.617624 5.381610 5.936204 14.049347 4.727914 42 H 6.400523 3.239202 2.152520 12.829806 4.032207 43 H 3.362934 7.398107 8.746451 7.767509 5.878976 44 H 7.108672 2.106093 2.152879 11.807934 5.000313 45 H 4.118230 8.317580 9.939939 5.643752 7.166090 46 H 2.455910 5.713463 7.871863 5.666021 4.823602 47 H 5.858749 9.681517 11.447905 3.497827 8.942644 48 H 4.854448 7.580252 9.725844 3.503935 7.222660 11 12 13 14 15 11 C 0.000000 12 C 2.562139 0.000000 13 C 2.541491 2.545953 0.000000 14 C 1.539772 3.927682 3.098570 0.000000 15 C 1.511952 2.923537 3.896661 2.497672 0.000000 16 C 3.176692 3.117483 1.397973 3.856513 4.507724 17 C 3.586424 3.661872 1.400457 3.652212 4.947267 18 C 3.693076 4.459942 5.944452 4.303209 2.231789 19 C 4.457860 4.424180 2.457945 4.877912 5.847071 20 C 4.762085 4.829337 2.447130 4.710487 6.199420 21 C 4.940743 2.548305 3.661797 6.169908 5.465005 22 C 3.934315 4.625789 6.236122 4.770367 2.452591 23 C 5.091413 5.112127 2.804786 5.213961 6.554199 24 C 4.957814 5.564176 7.076474 5.359875 3.595821 25 C 5.686343 3.495945 4.289658 6.626237 6.184475 26 C 6.194110 6.716788 8.379128 6.634450 4.748819 27 C 5.234062 5.789493 7.080711 5.412091 4.130443 28 C 7.385998 7.834762 9.480332 7.713473 5.997279 29 C 6.598564 7.053226 8.350273 6.686735 5.518958 30 C 7.568360 7.989828 9.475989 7.744339 6.327914 31 C 8.945380 9.309349 10.775570 9.054258 7.741619 32 H 1.093681 2.838368 2.639434 2.157288 2.111417 33 H 2.804654 1.091934 3.479418 4.159000 2.587216 34 H 2.781623 1.089341 2.839981 4.260918 3.138013 35 H 2.172632 4.201287 3.570698 1.090441 2.756696 36 H 2.180812 4.267719 2.729151 1.092737 3.453254 37 H 2.171551 4.725009 4.038280 1.093371 2.723499 38 H 3.236639 2.421853 2.762605 3.796444 3.771330 39 H 3.774384 3.894548 2.132864 3.657450 4.978152 40 H 5.167246 5.106039 3.433307 5.654848 6.482886 41 H 5.645563 5.738009 3.432377 5.414440 7.059454 42 H 5.129588 2.887762 3.958558 6.445530 5.648138 43 H 4.968961 5.511712 7.240221 5.807483 3.512465 44 H 6.537015 4.479796 5.093226 7.346160 7.024251 45 H 6.383468 6.910641 8.652855 6.936692 4.881586 46 H 4.577543 5.176936 6.229813 4.656776 3.718424 47 H 8.326928 8.744090 10.466841 8.686301 6.895453 48 H 7.058164 7.470999 8.592272 7.017933 6.146785 16 17 18 19 20 16 C 0.000000 17 C 2.375319 0.000000 18 C 6.669901 6.866493 0.000000 19 C 1.387569 2.790654 8.032039 0.000000 20 C 2.761290 1.394621 8.201453 2.429615 0.000000 21 C 3.800142 4.350446 6.838628 4.568043 5.041082 22 C 6.692002 7.346589 1.374752 8.042830 8.608995 23 C 2.371822 2.392576 8.690009 1.389883 1.388877 24 C 7.941498 7.844735 1.474381 9.297952 9.216082 25 C 4.952571 4.416500 7.271020 5.637602 5.158226 26 C 9.161514 9.209090 2.517958 10.530624 10.576149 27 C 8.134010 7.618903 2.489219 9.444369 8.996688 28 C 10.355401 10.202396 3.790200 11.718483 11.584024 29 C 9.455164 8.787626 3.771452 10.749263 10.156372 30 C 10.495970 10.022066 4.287713 11.826721 11.402060 31 C 11.842263 11.240591 5.720111 13.159289 12.611912 32 H 2.750627 3.857687 4.323163 3.978549 4.824334 33 H 4.149991 4.512965 3.628711 5.486271 5.771187 34 H 2.902413 4.139773 4.791584 4.181886 5.135291 35 H 4.588578 3.871277 4.120981 5.613021 5.027032 36 H 3.401514 3.025064 5.370238 4.186382 3.872743 37 H 4.570716 4.652057 4.315636 5.534208 5.600201 38 H 4.051117 2.940966 4.957097 5.114766 4.265355 39 H 3.355155 1.083175 6.667115 3.873766 2.151427 40 H 2.155751 3.873562 8.676227 1.082964 3.415430 41 H 3.845012 2.168464 8.975962 3.404291 1.083820 42 H 3.720480 4.828329 7.111153 4.413174 5.396021 43 H 7.612669 8.387987 2.218402 8.951368 9.636254 44 H 5.844326 4.977769 7.978432 6.428611 5.629966 45 H 9.290524 9.604274 2.749743 10.659820 10.943710 46 H 7.367529 6.655967 2.675434 8.634979 8.024015 47 H 11.289079 11.234051 4.665517 12.659990 12.613772 48 H 9.788768 8.863948 4.638565 11.030145 10.201895 21 22 23 24 25 21 C 0.000000 22 C 6.927636 0.000000 23 C 5.114774 8.889708 0.000000 24 C 7.805153 2.546437 9.844665 0.000000 25 C 2.096144 7.722546 5.703847 7.931807 0.000000 26 C 8.870606 3.040748 11.151594 1.406436 9.068940 27 C 7.925637 3.785560 9.801162 1.406118 7.691336 28 C 9.889108 4.426650 12.256630 2.431475 9.870000 29 C 9.048258 4.970627 11.037263 2.431199 8.616355 30 C 9.977105 5.237654 12.213252 2.813527 9.670676 31 C 11.193502 6.646488 13.485829 4.245940 10.733100 32 H 4.986444 4.230003 4.847805 5.704576 6.082724 33 H 3.213316 3.871337 6.152501 4.633308 3.882128 34 H 2.658290 4.642724 5.125987 6.040440 4.151439 35 H 6.441188 4.883585 5.769409 4.927230 6.569821 36 H 6.204431 5.795755 4.359626 6.423820 6.644217 37 H 7.050912 4.633378 5.967171 5.385229 7.642875 38 H 3.708943 5.717565 5.168280 5.628612 3.180966 39 H 4.731358 7.337627 3.378729 7.476718 4.356594 40 H 5.074798 8.535342 2.164654 10.006427 6.379739 41 H 5.826771 9.485131 2.145763 9.896188 5.630296 42 H 1.080865 6.993244 5.193926 8.195595 3.155043 43 H 7.674142 1.079827 9.861553 2.953491 8.536832 44 H 3.140535 8.543403 6.306377 8.496940 1.081048 45 H 9.053876 2.744449 11.397385 2.166539 9.479854 46 H 7.302389 4.047500 8.894599 2.148691 6.960556 47 H 10.754052 5.087447 13.248055 3.414303 10.794867 48 H 9.348240 5.911385 11.187102 3.414034 8.683905 26 27 28 29 30 26 C 0.000000 27 C 2.418358 0.000000 28 C 1.387708 2.793814 0.000000 29 C 2.792556 1.388790 2.429189 0.000000 30 C 2.419041 2.419731 1.406107 1.404960 0.000000 31 C 3.728393 3.730459 2.459829 2.461004 1.432415 32 H 6.832064 6.153981 8.100837 7.535874 8.417237 33 H 5.736419 4.906826 6.825814 6.142813 7.008714 34 H 7.085554 6.474261 8.295596 7.778565 8.610027 35 H 6.260648 4.726988 7.205122 5.915299 7.064712 36 H 7.716122 6.399654 8.779142 7.642932 8.755249 37 H 6.538790 5.594405 7.644144 6.850382 7.788160 38 H 6.966580 5.251253 7.810007 6.320947 7.536160 39 H 8.870343 7.071658 9.756058 8.147899 9.441870 40 H 11.179917 10.262289 12.416881 11.594659 12.615611 41 H 11.280877 9.548593 12.217245 10.631635 11.929200 42 H 9.193017 8.479817 10.293162 9.659705 10.513436 43 H 2.932366 4.329262 4.271435 5.332802 5.317250 44 H 9.631244 8.105435 10.318718 8.905545 9.991818 45 H 1.084796 3.407859 2.133180 3.877246 3.395052 46 H 3.396412 1.083403 3.877150 2.150167 3.404968 47 H 2.149586 3.878322 1.084519 3.411347 2.160113 48 H 3.877163 2.150262 3.411451 1.084616 2.158887 31 32 33 34 35 31 C 0.000000 32 H 9.820526 0.000000 33 H 8.323898 3.271240 0.000000 34 H 9.969153 2.632321 1.779552 0.000000 35 H 8.310149 3.063882 4.262717 4.761482 0.000000 36 H 10.038506 2.504848 4.730574 4.559729 1.776016 37 H 9.103107 2.483441 4.864573 4.903467 1.774374 38 H 8.699181 4.050796 2.601396 3.472667 3.492010 39 H 10.591554 4.314566 4.552244 4.598327 3.560028 40 H 13.975025 4.505916 6.161099 4.660736 6.484055 41 H 13.076988 5.801901 6.626956 6.136121 5.586971 42 H 11.776918 4.948151 3.599701 2.560694 6.873225 43 H 6.655780 5.164510 4.722086 5.433375 5.936428 44 H 10.954658 7.016407 4.777116 5.203891 7.171613 45 H 4.591081 6.867280 5.953170 7.117425 6.721730 46 H 4.608319 5.582878 4.410082 5.961694 3.875221 47 H 2.679511 8.980497 7.719180 9.139404 8.222533 48 H 2.681488 8.061664 6.623199 8.293333 6.133478 36 37 38 39 40 36 H 0.000000 37 H 1.772235 0.000000 38 H 4.003257 4.830564 0.000000 39 H 3.164832 4.714065 2.454665 0.000000 40 H 4.992823 6.182770 6.090644 4.956637 0.000000 41 H 4.535506 6.302772 4.815951 2.503580 4.302608 42 H 6.466680 7.226122 4.536109 5.385824 4.702436 43 H 6.827962 5.588810 6.717777 8.400741 9.375350 44 H 7.334153 8.393654 3.708959 4.755592 7.205328 45 H 8.023518 6.744148 7.502715 9.376826 11.219987 46 H 5.572404 4.987251 4.331976 6.052272 9.506035 47 H 9.763375 8.555303 8.843324 10.814229 13.320234 48 H 7.890286 7.267299 6.394409 8.117847 11.934056 41 42 43 44 45 41 H 0.000000 42 H 6.270476 0.000000 43 H 10.531406 7.668368 0.000000 44 H 5.918151 4.170321 9.359090 0.000000 45 H 11.718531 9.253564 2.272242 10.124519 0.000000 46 H 8.530131 7.921445 4.797896 7.351105 4.300223 47 H 13.268345 11.110862 4.722171 11.249892 2.456695 48 H 10.574374 10.050537 6.353702 8.852174 4.961828 46 47 48 46 H 0.000000 47 H 4.961666 0.000000 48 H 2.482986 4.306525 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694671 0.0623884 0.0590868 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.7179101533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000037 -0.000092 -0.000077 Rot= 1.000000 -0.000035 0.000007 -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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3375 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 484. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 1643 1445. Error on total polarization charges = 0.00528 SCF Done: E(RB3LYP) = -1795.43342017 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012815 -0.000006691 0.000024550 2 9 -0.000002982 0.000004501 -0.000004586 3 9 -0.000003938 -0.000002662 -0.000003593 4 8 0.000010496 -0.000053935 -0.000008546 5 7 -0.000003178 -0.000005903 -0.000030612 6 7 0.000006050 0.000011471 -0.000029680 7 7 -0.000024525 -0.000017009 0.000007475 8 7 -0.000057238 0.000028067 -0.000000803 9 7 0.000016247 -0.000008990 -0.000046876 10 6 0.000018774 0.000014224 -0.000028496 11 6 -0.000012537 -0.000010467 0.000023959 12 6 0.000015515 -0.000009710 0.000028039 13 6 -0.000002091 -0.000008601 0.000024995 14 6 0.000001107 0.000009017 0.000004880 15 6 -0.000005785 0.000009735 -0.000014864 16 6 0.000000200 0.000002010 -0.000004474 17 6 -0.000005932 -0.000002991 -0.000008180 18 6 0.000000103 -0.000006839 0.000002746 19 6 0.000009481 -0.000002960 0.000009874 20 6 0.000013623 0.000007772 -0.000008622 21 6 0.000021629 0.000027873 -0.000006439 22 6 -0.000009646 -0.000001466 -0.000004929 23 6 -0.000003975 0.000002605 0.000006527 24 6 -0.000015133 0.000003078 0.000001514 25 6 0.000027886 -0.000002280 0.000047577 26 6 0.000000577 -0.000005509 0.000023589 27 6 0.000004846 0.000000661 -0.000010661 28 6 0.000039249 -0.000002082 0.000012735 29 6 -0.000012535 0.000003676 -0.000025200 30 6 -0.000012973 -0.000011245 -0.000037222 31 6 -0.000022667 0.000020711 0.000093337 32 1 0.000002316 0.000008532 -0.000015609 33 1 0.000000474 -0.000004893 0.000014791 34 1 -0.000001048 0.000001650 -0.000004007 35 1 0.000002873 -0.000003845 -0.000012103 36 1 0.000004286 0.000002366 0.000003265 37 1 -0.000000029 0.000005431 -0.000000032 38 1 -0.000007327 0.000013327 -0.000002682 39 1 -0.000006735 -0.000002535 -0.000004411 40 1 -0.000001456 -0.000001339 0.000001373 41 1 0.000000440 0.000001265 -0.000003183 42 1 0.000006333 -0.000004360 -0.000012490 43 1 -0.000006308 -0.000004439 0.000001171 44 1 0.000000216 -0.000006777 0.000005690 45 1 0.000005168 0.000009018 -0.000012594 46 1 0.000007744 0.000004052 -0.000000571 47 1 -0.000005733 -0.000002057 0.000000965 48 1 -0.000004675 -0.000001457 0.000002416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093337 RMS 0.000016668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066911 RMS 0.000012405 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= -1.20D-07 DEPred=-1.57D-07 R= 7.63D-01 Trust test= 7.63D-01 RLast= 6.78D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00222 0.00262 0.00413 0.00623 0.00693 Eigenvalues --- 0.00943 0.01072 0.01170 0.01441 0.01471 Eigenvalues --- 0.01583 0.01656 0.01731 0.01747 0.01902 Eigenvalues --- 0.02013 0.02018 0.02084 0.02091 0.02102 Eigenvalues --- 0.02120 0.02129 0.02131 0.02138 0.02163 Eigenvalues --- 0.02169 0.02189 0.02194 0.02207 0.02227 Eigenvalues --- 0.02238 0.02246 0.02322 0.02425 0.02438 Eigenvalues --- 0.02510 0.02801 0.03404 0.03787 0.04785 Eigenvalues --- 0.04865 0.05299 0.05530 0.05623 0.05783 Eigenvalues --- 0.05865 0.06633 0.07893 0.09398 0.12864 Eigenvalues --- 0.14697 0.15961 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16011 0.16044 0.16124 0.16215 0.17005 Eigenvalues --- 0.17869 0.18820 0.19787 0.21815 0.22260 Eigenvalues --- 0.22528 0.23039 0.23202 0.23618 0.24161 Eigenvalues --- 0.24211 0.24600 0.24722 0.24918 0.24977 Eigenvalues --- 0.25000 0.25040 0.25073 0.25401 0.25712 Eigenvalues --- 0.26550 0.26872 0.27741 0.28497 0.29113 Eigenvalues --- 0.30930 0.31688 0.32652 0.32854 0.34417 Eigenvalues --- 0.34523 0.34620 0.34676 0.34861 0.35136 Eigenvalues --- 0.35239 0.35405 0.35436 0.35446 0.35538 Eigenvalues --- 0.35600 0.35626 0.35676 0.35886 0.36027 Eigenvalues --- 0.36339 0.39325 0.40816 0.41159 0.41697 Eigenvalues --- 0.42374 0.42603 0.43616 0.44803 0.45375 Eigenvalues --- 0.46021 0.46093 0.46427 0.46778 0.46976 Eigenvalues --- 0.47270 0.47555 0.47901 0.48724 0.51407 Eigenvalues --- 0.51702 0.52256 0.53619 0.54373 0.59198 Eigenvalues --- 0.61220 0.64931 1.25695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.27302133D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89032 0.70032 -0.28031 -0.13365 -0.08139 RFO-DIIS coefs: -0.03143 -0.02570 -0.03816 Iteration 1 RMS(Cart)= 0.00068467 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34247 0.00002 -0.00017 0.00011 -0.00006 3.34241 R2 3.26107 -0.00002 0.00007 -0.00006 0.00001 3.26108 R3 2.57610 -0.00001 -0.00001 0.00000 -0.00001 2.57609 R4 2.54571 0.00000 0.00001 -0.00001 -0.00000 2.54571 R5 2.67087 -0.00000 0.00006 -0.00006 0.00001 2.67087 R6 1.84836 0.00001 0.00002 -0.00000 0.00002 1.84838 R7 2.57424 -0.00004 0.00006 -0.00008 -0.00002 2.57422 R8 2.75376 0.00003 0.00011 -0.00006 0.00005 2.75381 R9 2.54843 0.00002 -0.00006 0.00006 0.00000 2.54843 R10 2.45319 0.00002 -0.00001 0.00003 0.00002 2.45321 R11 2.61594 0.00001 -0.00010 0.00008 -0.00001 2.61593 R12 2.50838 0.00001 0.00001 -0.00001 0.00000 2.50839 R13 2.50567 0.00001 0.00003 -0.00003 -0.00001 2.50566 R14 2.56704 -0.00000 -0.00009 0.00007 -0.00002 2.56702 R15 2.19956 0.00003 -0.00003 0.00003 0.00000 2.19956 R16 2.97190 -0.00002 -0.00007 0.00004 -0.00002 2.97188 R17 2.93927 0.00004 -0.00004 0.00006 0.00002 2.93929 R18 2.91494 0.00000 -0.00016 0.00019 0.00003 2.91497 R19 2.90975 -0.00001 -0.00003 0.00005 0.00001 2.90976 R20 2.85718 -0.00001 0.00002 -0.00000 0.00001 2.85719 R21 2.06676 -0.00002 0.00009 -0.00010 -0.00001 2.06674 R22 2.06346 0.00000 0.00001 0.00000 0.00001 2.06346 R23 2.05856 -0.00000 0.00007 -0.00007 0.00000 2.05856 R24 2.64179 -0.00001 -0.00002 0.00005 0.00003 2.64182 R25 2.64648 0.00001 -0.00011 0.00010 -0.00001 2.64647 R26 2.06063 0.00001 -0.00003 0.00003 -0.00000 2.06063 R27 2.06497 -0.00001 0.00004 -0.00004 -0.00000 2.06497 R28 2.06617 -0.00000 0.00003 -0.00003 -0.00001 2.06617 R29 2.62213 -0.00001 0.00002 -0.00003 -0.00002 2.62211 R30 2.63545 -0.00001 0.00006 -0.00005 0.00001 2.63546 R31 2.04690 -0.00000 0.00002 -0.00001 0.00000 2.04690 R32 2.59791 0.00000 0.00003 -0.00002 0.00001 2.59791 R33 2.78618 0.00000 -0.00001 0.00003 0.00002 2.78619 R34 2.62650 0.00001 -0.00002 0.00004 0.00002 2.62652 R35 2.04651 0.00000 -0.00002 0.00002 0.00000 2.04651 R36 2.62460 0.00001 -0.00005 0.00003 -0.00001 2.62459 R37 2.04812 0.00000 -0.00002 0.00003 0.00000 2.04813 R38 2.04254 -0.00001 0.00004 -0.00005 -0.00001 2.04253 R39 2.04058 -0.00000 -0.00001 0.00001 -0.00000 2.04058 R40 2.65778 0.00002 -0.00006 0.00007 0.00001 2.65779 R41 2.65718 0.00001 -0.00012 0.00014 0.00002 2.65720 R42 2.04289 -0.00001 0.00003 -0.00003 -0.00001 2.04288 R43 2.62239 0.00000 0.00001 -0.00003 -0.00002 2.62237 R44 2.04997 -0.00001 0.00005 -0.00005 -0.00000 2.04997 R45 2.62443 -0.00001 0.00006 -0.00007 -0.00001 2.62442 R46 2.04734 -0.00001 0.00004 -0.00005 -0.00001 2.04733 R47 2.65716 0.00001 -0.00007 0.00008 0.00002 2.65717 R48 2.04944 -0.00000 0.00001 -0.00001 0.00000 2.04945 R49 2.65499 0.00002 -0.00006 0.00006 0.00000 2.65499 R50 2.04963 -0.00000 0.00000 0.00001 0.00001 2.04963 R51 2.70687 -0.00002 0.00009 -0.00011 -0.00001 2.70686 A1 1.55584 -0.00001 0.00001 -0.00001 0.00001 1.55585 A2 1.87884 -0.00000 0.00006 -0.00015 -0.00009 1.87875 A3 2.09982 0.00003 0.00018 -0.00008 0.00009 2.09991 A4 1.90570 -0.00002 -0.00012 0.00012 -0.00001 1.90569 A5 2.27737 -0.00001 -0.00004 -0.00003 -0.00007 2.27730 A6 1.96468 -0.00002 0.00004 -0.00005 -0.00001 1.96468 A7 1.79148 -0.00000 0.00017 -0.00019 -0.00002 1.79147 A8 1.79200 -0.00005 0.00014 -0.00017 -0.00003 1.79197 A9 1.87034 -0.00002 0.00004 -0.00011 -0.00007 1.87027 A10 1.90398 0.00004 0.00011 -0.00006 0.00005 1.90403 A11 1.93154 -0.00001 0.00003 0.00002 0.00005 1.93159 A12 1.91960 -0.00002 0.00014 -0.00014 -0.00000 1.91959 A13 1.90829 0.00002 -0.00017 0.00016 -0.00001 1.90828 A14 1.92921 -0.00001 -0.00014 0.00013 -0.00001 1.92920 A15 1.94296 0.00000 -0.00011 0.00009 -0.00002 1.94294 A16 1.97728 -0.00001 0.00010 -0.00009 0.00001 1.97729 A17 1.85258 -0.00000 0.00009 -0.00009 0.00000 1.85259 A18 1.91734 0.00000 0.00002 -0.00002 0.00000 1.91735 A19 1.89937 -0.00000 -0.00003 0.00005 0.00002 1.89939 A20 1.87036 0.00001 -0.00006 0.00005 -0.00001 1.87034 A21 1.95475 0.00005 0.00015 -0.00009 0.00006 1.95481 A22 1.89055 -0.00001 0.00011 -0.00005 0.00006 1.89061 A23 1.87414 -0.00002 -0.00012 0.00002 -0.00010 1.87404 A24 1.89328 -0.00001 -0.00006 0.00010 0.00004 1.89333 A25 1.94183 -0.00002 -0.00012 0.00006 -0.00006 1.94177 A26 1.90833 0.00000 0.00005 -0.00005 0.00000 1.90833 A27 2.14745 -0.00000 -0.00018 0.00014 -0.00004 2.14741 A28 2.10828 0.00000 0.00010 -0.00007 0.00003 2.10830 A29 2.02744 -0.00000 0.00008 -0.00007 0.00001 2.02745 A30 1.92362 0.00002 -0.00018 0.00019 0.00001 1.92363 A31 1.93255 -0.00001 0.00002 -0.00003 -0.00001 1.93253 A32 1.91912 -0.00001 0.00007 -0.00008 -0.00001 1.91911 A33 1.90029 -0.00000 0.00002 -0.00002 -0.00000 1.90029 A34 1.89690 -0.00000 0.00005 -0.00003 0.00002 1.89692 A35 1.89063 0.00000 0.00004 -0.00004 -0.00000 1.89063 A36 1.97865 0.00001 0.00001 -0.00000 0.00001 1.97866 A37 2.10756 -0.00002 0.00005 -0.00003 0.00002 2.10758 A38 2.19649 0.00000 -0.00006 0.00003 -0.00002 2.19646 A39 2.08100 -0.00000 -0.00009 0.00010 0.00001 2.08101 A40 2.04034 -0.00000 0.00014 -0.00013 0.00000 2.04035 A41 2.16184 0.00000 -0.00005 0.00003 -0.00001 2.16183 A42 2.13300 0.00000 -0.00005 0.00005 0.00000 2.13300 A43 2.05585 0.00001 -0.00003 0.00004 0.00001 2.05586 A44 2.09431 -0.00001 0.00008 -0.00009 -0.00001 2.09430 A45 1.99793 0.00001 -0.00002 0.00002 0.00000 1.99794 A46 2.07455 0.00001 -0.00012 0.00013 0.00001 2.07456 A47 2.21070 -0.00001 0.00014 -0.00016 -0.00002 2.21068 A48 2.04708 -0.00000 -0.00000 0.00000 0.00000 2.04708 A49 2.11232 0.00000 0.00001 0.00000 0.00001 2.11233 A50 2.12378 0.00000 -0.00001 -0.00000 -0.00001 2.12377 A51 2.06880 -0.00000 0.00001 -0.00002 -0.00001 2.06879 A52 2.12177 -0.00000 -0.00000 0.00001 0.00000 2.12177 A53 2.09262 0.00000 -0.00000 0.00001 0.00001 2.09262 A54 1.93063 0.00003 0.00000 0.00002 0.00003 1.93066 A55 2.14383 -0.00002 0.00008 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3.14023 D116 -0.00030 0.00000 -0.00001 0.00000 -0.00001 -0.00032 D117 -0.00079 -0.00000 -0.00000 -0.00001 -0.00001 -0.00080 D118 -3.14111 -0.00000 -0.00002 -0.00002 -0.00004 -3.14115 D119 3.13741 -0.00000 0.00002 0.00002 0.00004 3.13745 D120 -0.00292 -0.00000 0.00001 0.00000 0.00001 -0.00291 D121 0.00153 0.00000 -0.00001 0.00001 0.00000 0.00153 D122 -3.14133 0.00000 0.00001 0.00003 0.00003 -3.14130 D123 -3.14109 0.00000 -0.00000 -0.00001 -0.00001 -3.14110 D124 -0.00077 0.00000 0.00001 0.00001 0.00002 -0.00075 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.003593 0.000006 NO RMS Displacement 0.000685 0.000004 NO Predicted change in Energy=-1.483965D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751973 -1.799995 2.574615 2 9 0 -3.571753 -1.088876 1.762182 3 9 0 -7.055516 -1.114836 -1.388247 4 8 0 -0.881219 0.248616 -1.298436 5 7 0 -2.097673 2.061433 0.692676 6 7 0 1.545479 -1.031476 0.247615 7 7 0 -1.780647 2.762869 -0.431212 8 7 0 -3.429573 3.811229 0.711677 9 7 0 8.643555 1.043844 -1.642778 10 6 0 -1.567049 -0.226895 -0.157766 11 6 0 -0.895832 -1.588474 0.253087 12 6 0 -1.417953 0.808060 0.993725 13 6 0 -3.056350 -0.468085 -0.479041 14 6 0 -0.813768 -2.555431 -0.942395 15 6 0 0.473790 -1.417535 0.870287 16 6 0 -3.985164 -0.884044 0.479425 17 6 0 -3.548866 -0.283708 -1.776998 18 6 0 2.657329 -1.002284 1.071746 19 6 0 -5.327534 -1.108210 0.209029 20 6 0 -4.888664 -0.495926 -2.100858 21 6 0 -3.082664 2.703716 1.352910 22 6 0 2.414751 -1.386485 2.369243 23 6 0 -5.757123 -0.904726 -1.097053 24 6 0 3.950216 -0.573099 0.507767 25 6 0 -2.610181 3.797407 -0.371691 26 6 0 5.139382 -0.621313 1.257190 27 6 0 4.006983 -0.099510 -0.814991 28 6 0 6.345420 -0.206837 0.710023 29 6 0 5.209048 0.316808 -1.372162 30 6 0 6.390165 0.267485 -0.612920 31 6 0 7.633225 0.695707 -1.181442 32 1 0 -1.542178 -2.027448 1.018373 33 1 0 -0.355801 1.018727 1.134368 34 1 0 -1.836352 0.426464 1.924312 35 1 0 -0.156927 -2.148461 -1.711807 36 1 0 -1.803746 -2.721383 -1.374217 37 1 0 -0.415168 -3.519726 -0.615732 38 1 0 -1.049373 1.209786 -1.366214 39 1 0 -2.849237 0.027217 -2.543232 40 1 0 -6.008032 -1.428430 0.988256 41 1 0 -5.258688 -0.350011 -3.109055 42 1 0 -3.502499 2.338012 2.279335 43 1 0 3.102836 -1.445042 3.199384 44 1 0 -2.616036 4.563921 -1.133978 45 1 0 5.128984 -0.991804 2.276705 46 1 0 3.092755 -0.062606 -1.395145 47 1 0 7.256214 -0.249683 1.297224 48 1 0 5.241056 0.681848 -2.393005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456494 0.000000 3 F 8.782403 4.697072 0.000000 4 O 4.675965 4.288967 6.323687 0.000000 5 N 5.154882 3.638846 6.244928 2.954758 0.000000 6 N 2.575888 5.336972 8.755576 3.149249 4.799659 7 N 6.022366 4.780688 6.616401 2.807582 1.362219 8 N 7.241664 5.013462 6.467091 4.819427 2.199114 9 N 9.388870 12.859082 15.848833 9.564114 11.039195 10 C 3.913874 2.906553 5.694366 1.413365 2.498251 11 C 2.854732 3.112478 6.392184 2.404649 3.867749 12 C 3.742960 2.971152 6.415094 2.419724 1.457256 13 C 5.059855 2.382038 4.151900 2.432337 2.947956 14 C 3.923211 4.131828 6.421333 2.827364 5.063329 15 C 1.768727 4.155708 7.866578 3.052125 4.329802 16 C 5.260157 1.363206 3.601184 3.752090 3.504844 17 C 6.303402 3.629686 3.624707 2.762015 3.702018 18 C 2.554474 6.267827 10.020159 4.438900 5.669224 19 C 6.560104 2.344233 2.353137 4.887038 4.551104 20 C 7.441602 4.124188 2.363496 4.154256 4.704631 21 C 6.039902 3.845837 6.154578 4.231254 1.348571 22 C 1.725687 6.024559 10.192079 5.195079 5.921232 23 C 7.526685 3.603468 1.347132 5.014498 5.039127 24 C 4.000736 7.643271 11.180987 5.223059 6.599387 25 C 7.163499 5.417914 6.702576 4.054884 2.099797 26 C 4.730143 8.738278 12.488292 6.598154 7.738913 27 C 4.997616 8.065848 11.123776 4.924370 6.649027 28 C 6.107496 10.011760 13.594568 7.514363 8.742492 29 C 6.318499 9.428814 12.347850 6.091095 7.790729 30 C 6.798828 10.330567 13.538769 7.303650 8.773040 31 C 8.227280 11.721825 14.801350 8.526977 10.003395 32 H 2.781502 2.356553 6.084536 3.314353 4.139275 33 H 3.353606 3.895958 7.470065 2.605316 2.077607 34 H 3.475549 2.309579 6.370897 3.366009 2.063575 35 H 4.395559 4.985214 6.983094 2.538001 5.222188 36 H 4.793113 3.953218 5.492019 3.110899 5.218598 37 H 3.807625 4.639777 7.104540 3.857938 5.974285 38 H 5.275772 4.629590 6.440350 0.978120 2.462370 39 H 6.519185 4.506027 4.508997 2.339151 3.895379 40 H 6.953580 2.578705 2.615975 5.858810 5.249516 41 H 8.398489 5.207747 2.602831 4.774823 5.500931 42 H 5.942292 3.466382 6.164191 4.902768 2.137175 43 H 2.458228 6.836852 11.151122 6.242721 6.754573 44 H 8.099172 6.423025 7.212622 4.653869 3.141307 45 H 4.460958 8.716477 12.724348 7.102310 8.003498 46 H 4.925117 7.445644 10.202679 3.987315 5.984237 47 H 6.807375 10.870386 14.587181 8.555908 9.654116 48 H 7.140635 9.902861 12.467690 6.234423 8.079705 6 7 8 9 10 6 N 0.000000 7 N 5.091264 0.000000 8 N 6.958325 2.263672 0.000000 9 N 7.633035 10.634233 12.608025 0.000000 10 C 3.240295 3.009831 4.531155 10.395983 0.000000 11 C 2.504052 4.492811 5.982218 10.075877 1.572650 12 C 3.566862 2.446072 3.625629 10.403878 1.555407 13 C 4.692789 3.474014 4.457536 11.854450 1.542534 14 C 3.050345 5.429592 7.079035 10.143286 2.570049 15 C 1.298183 4.924648 6.526972 8.894883 2.576730 16 C 5.537461 4.357652 4.733732 12.950098 2.585563 17 C 5.532681 3.770858 4.793354 12.265216 2.559832 18 C 1.384289 6.010897 7.768522 6.884053 4.467471 19 C 6.873549 5.289193 5.296771 14.256642 3.879755 20 C 6.870250 4.802836 5.347044 13.627241 3.857605 21 C 6.049218 2.209488 1.325938 12.216118 3.628734 22 C 2.320123 6.531542 7.994990 7.797488 4.856454 23 C 7.426452 5.450409 5.561405 14.542155 4.347234 24 C 2.461818 6.697249 8.586337 5.409878 5.568033 25 C 6.400872 1.327380 1.358410 11.655228 4.162799 26 C 3.755478 7.886076 9.662919 4.843737 6.865412 27 C 2.838432 6.468165 8.539728 4.846678 5.614089 28 C 4.892166 8.726656 10.568601 3.518707 7.959938 29 C 4.226499 7.464880 9.548777 3.521029 6.905495 30 C 5.089087 8.545298 10.523303 2.596364 7.985538 31 C 6.487374 9.667315 11.647999 1.163957 9.302911 32 H 3.334614 5.010519 6.143815 10.966481 2.150793 33 H 2.933347 2.742856 4.174303 9.418151 2.165249 34 H 4.046440 3.318190 3.932616 11.087548 2.198738 35 H 2.825805 5.328935 7.218129 9.361840 2.845330 36 H 4.086984 5.564783 7.047644 11.108337 2.785364 37 H 3.283427 6.431918 8.036886 10.195168 3.518422 38 H 3.789585 1.954753 4.092736 9.698293 1.947405 39 H 5.312550 3.617500 5.024934 11.572753 2.720115 40 H 7.600109 6.119858 5.846279 15.089847 4.741244 41 H 7.617632 5.381231 5.937977 14.048672 4.727946 42 H 6.400267 3.239189 2.152496 12.829048 4.032887 43 H 3.362936 7.398388 8.745824 7.767924 5.878959 44 H 7.108831 2.106073 2.152865 11.807972 5.000528 45 H 4.118287 8.317053 9.938175 5.644326 7.165792 46 H 2.455898 5.715114 7.873123 5.665415 4.824093 47 H 5.858786 9.681312 11.446393 3.498790 8.942454 48 H 4.854446 7.581794 9.726864 3.502981 7.223046 11 12 13 14 15 11 C 0.000000 12 C 2.562134 0.000000 13 C 2.541480 2.545964 0.000000 14 C 1.539778 3.927680 3.098529 0.000000 15 C 1.511959 2.923560 3.896669 2.497684 0.000000 16 C 3.176700 3.117418 1.397989 3.856534 4.507733 17 C 3.586398 3.661919 1.400449 3.652129 4.947266 18 C 3.693071 4.459973 5.944446 4.303201 2.231785 19 C 4.457867 4.424100 2.457941 4.877941 5.847076 20 C 4.762083 4.829354 2.447129 4.710454 6.199434 21 C 4.941127 2.548291 3.662930 6.170489 5.464979 22 C 3.934320 4.625764 6.236115 4.770399 2.452583 23 C 5.091418 5.112082 2.804776 5.213972 6.554211 24 C 4.957825 5.564260 7.076495 5.359864 3.595835 25 C 5.686568 3.495992 4.290107 6.626564 6.184578 26 C 6.194145 6.716485 8.379022 6.634680 4.748833 27 C 5.234061 5.790083 7.080917 5.411784 4.130473 28 C 7.386030 7.834568 9.480264 7.713646 5.997292 29 C 6.598568 7.053786 8.350481 6.686462 5.518985 30 C 7.568375 7.990008 9.476055 7.744291 6.327929 31 C 8.945400 9.309554 10.775658 9.054211 7.741634 32 H 1.093674 2.838335 2.639428 2.157304 2.111409 33 H 2.804601 1.091938 3.479464 4.159000 2.587148 34 H 2.781644 1.089342 2.839845 4.260913 3.138161 35 H 2.172643 4.201322 3.570718 1.090440 2.756677 36 H 2.180805 4.267664 2.729049 1.092735 3.453258 37 H 2.171547 4.725003 4.038197 1.093369 2.723546 38 H 3.236660 2.422096 2.762297 3.796312 3.771575 39 H 3.774341 3.894657 2.132862 3.657306 4.978145 40 H 5.167270 5.105952 3.433315 5.654903 6.482905 41 H 5.645557 5.738047 3.432377 5.414389 7.059467 42 H 5.130077 2.887712 3.960034 6.446286 5.648046 43 H 4.968962 5.511709 7.240224 5.807503 3.512455 44 H 6.537203 4.479845 5.093516 7.346431 7.024381 45 H 6.383529 6.909988 8.652636 6.937134 4.881607 46 H 4.577529 5.177958 6.230181 4.656187 3.718467 47 H 8.326971 8.743690 10.466700 8.686597 6.895465 48 H 7.058156 7.471832 8.592587 7.017488 6.146813 16 17 18 19 20 16 C 0.000000 17 C 2.375333 0.000000 18 C 6.669898 6.866480 0.000000 19 C 1.387559 2.790657 8.032032 0.000000 20 C 2.761306 1.394626 8.201453 2.429625 0.000000 21 C 3.801250 4.351824 6.838202 4.569319 5.042604 22 C 6.691992 7.346574 1.374756 8.042818 8.608994 23 C 2.371824 2.392570 8.690007 1.389893 1.388871 24 C 7.941520 7.844751 1.474391 9.297969 9.216110 25 C 4.952874 4.417184 7.270984 5.637936 5.158897 26 C 9.161402 9.209013 2.517959 10.530529 10.576102 27 C 8.134212 7.619070 2.489246 9.444537 8.996840 28 C 10.355324 10.202356 3.790197 11.718418 11.584009 29 C 9.455367 8.787808 3.771467 10.749437 10.156542 30 C 10.496031 10.022136 4.287712 11.826774 11.402137 31 C 11.842342 11.240689 5.720103 13.159362 12.612019 32 H 2.750639 3.857658 4.323155 3.978562 4.824327 33 H 4.149912 4.513098 3.628685 5.486187 5.771284 34 H 2.902159 4.139655 4.791801 4.181599 5.135115 35 H 4.588643 3.871279 4.120913 5.613101 5.027084 36 H 3.401527 3.024886 5.370217 4.186415 3.872646 37 H 4.570673 4.651925 4.315708 5.534164 5.600101 38 H 4.050848 2.940532 4.957474 5.114406 4.264893 39 H 3.355172 1.083175 6.667099 3.873769 2.151427 40 H 2.155751 3.873567 8.676235 1.082966 3.415432 41 H 3.845029 2.168471 8.975962 3.404304 1.083822 42 H 3.722135 4.830052 7.110508 4.415129 5.398033 43 H 7.612663 8.387981 2.218413 8.951359 9.636258 44 H 5.844477 4.978268 7.978486 6.428760 5.630431 45 H 9.290291 9.604113 2.749748 10.659624 10.943593 46 H 7.367884 6.656262 2.675471 8.635272 8.024267 47 H 11.288923 11.233955 4.665511 12.659856 12.613710 48 H 9.789076 8.864225 4.638583 11.030412 10.202144 21 22 23 24 25 21 C 0.000000 22 C 6.927066 0.000000 23 C 5.116239 8.889703 0.000000 24 C 7.804690 2.546438 9.844686 0.000000 25 C 2.096103 7.722395 5.704336 7.931808 0.000000 26 C 8.869443 3.040685 11.151529 1.406441 9.068300 27 C 7.925967 3.785612 9.801311 1.406129 7.692160 28 C 9.888042 4.426595 12.256595 2.431472 9.869491 29 C 9.048527 4.970656 11.037425 2.431199 8.617184 30 C 9.976682 5.237636 12.213315 2.813516 9.670820 31 C 11.193093 6.646456 13.485916 4.245922 10.733294 32 H 4.986875 4.230008 4.847813 5.704580 6.082914 33 H 3.212901 3.871165 6.152495 4.633391 3.882204 34 H 2.658133 4.642911 5.125735 6.040703 4.151349 35 H 6.441742 4.883554 5.769488 4.927159 6.570214 36 H 6.205203 5.795789 4.359616 6.423789 6.644548 37 H 7.051404 4.633490 5.967107 5.385298 7.643171 38 H 3.709412 5.717903 5.167835 5.629065 3.181349 39 H 4.732658 7.337611 3.378720 7.476733 4.357415 40 H 5.075961 8.535348 2.164656 10.006456 6.379986 41 H 5.828333 9.485130 2.145762 9.896216 5.631060 42 H 1.080863 6.992410 5.196026 8.194875 3.154997 43 H 7.673465 1.079827 9.861552 2.953496 8.536651 44 H 3.140496 8.543343 6.306655 8.497056 1.081046 45 H 9.052150 2.744340 11.397243 2.166552 9.478671 46 H 7.303434 4.047588 8.894851 2.148701 6.962086 47 H 10.752584 5.087368 13.247965 3.414303 10.793978 48 H 9.349019 5.911431 11.187344 3.414036 8.685295 26 27 28 29 30 26 C 0.000000 27 C 2.418376 0.000000 28 C 1.387699 2.793828 0.000000 29 C 2.792565 1.388785 2.429206 0.000000 30 C 2.419036 2.419726 1.406116 1.404961 0.000000 31 C 3.728368 3.730455 2.459811 2.461010 1.432408 32 H 6.832093 6.153970 8.100858 7.535864 8.417238 33 H 5.736013 4.907579 6.825572 6.143527 7.008953 34 H 7.085461 6.474951 8.295598 7.779231 8.610365 35 H 6.260832 4.726586 7.205253 5.914947 7.064613 36 H 7.716322 6.399338 8.779289 7.642637 8.755175 37 H 6.539240 5.594014 7.644502 6.850036 7.788166 38 H 6.966769 5.252127 7.810285 6.321810 7.536717 39 H 8.870278 7.071819 9.756032 8.148082 9.441948 40 H 11.179831 10.262468 12.416823 11.594841 12.615672 41 H 11.280850 9.548725 12.217250 10.631790 11.929282 42 H 9.191545 8.479899 10.291769 9.659698 10.512707 43 H 2.932263 4.329336 4.271349 5.332850 5.317231 44 H 9.630724 8.106400 10.318341 8.906551 9.992122 45 H 1.084795 3.407882 2.133162 3.877255 3.395043 46 H 3.396427 1.083398 3.877159 2.150158 3.404959 47 H 2.149579 3.878339 1.084522 3.411367 2.160128 48 H 3.877176 2.150253 3.411475 1.084619 2.158900 31 32 33 34 35 31 C 0.000000 32 H 9.820529 0.000000 33 H 8.324173 3.271105 0.000000 34 H 9.969508 2.632289 1.779556 0.000000 35 H 8.310057 3.063894 4.262786 4.761519 0.000000 36 H 10.038431 2.504886 4.730536 4.559638 1.776013 37 H 9.103106 2.483414 4.864558 4.903468 1.774383 38 H 8.699766 4.050777 2.602010 3.472822 3.491950 39 H 10.591665 4.314520 4.552478 4.598291 3.559969 40 H 13.975101 4.505950 6.160978 4.660446 6.484152 41 H 13.077104 5.801888 6.627095 6.135967 5.587011 42 H 11.776184 4.948750 3.599052 2.560489 6.873901 43 H 6.655740 5.164510 4.721930 5.433592 5.936384 44 H 10.955030 7.016547 4.777286 5.203806 7.171972 45 H 4.591046 6.867340 5.952313 7.116991 6.722123 46 H 4.608316 5.582856 4.411378 5.962724 3.874468 47 H 2.679494 8.980529 7.718689 9.139210 8.222790 48 H 2.681520 8.061641 6.624247 8.294224 6.132936 36 37 38 39 40 36 H 0.000000 37 H 1.772230 0.000000 38 H 4.002903 4.830499 0.000000 39 H 3.164561 4.713889 2.454251 0.000000 40 H 4.992898 6.182752 6.090321 4.956642 0.000000 41 H 4.535382 6.302653 4.815475 2.503580 4.302611 42 H 6.467742 7.226764 4.536601 5.387363 4.704325 43 H 6.827989 5.588898 6.718158 8.400736 9.375356 44 H 7.334384 8.393911 3.709257 4.756266 7.205400 45 H 8.023928 6.744939 7.502663 9.376684 11.219798 46 H 5.571828 4.986450 4.333249 6.052557 9.506335 47 H 9.763646 8.555857 8.843457 10.814154 13.320103 48 H 7.889813 7.266691 6.395508 8.118125 11.934328 41 42 43 44 45 41 H 0.000000 42 H 6.272513 0.000000 43 H 10.531410 7.667362 0.000000 44 H 5.918722 4.170275 9.359015 0.000000 45 H 11.718449 9.251496 2.272012 10.123446 0.000000 46 H 8.530340 7.922257 4.798013 7.352773 4.300246 47 H 13.268314 11.109033 4.722038 11.249127 2.456671 48 H 10.574597 10.051040 6.353776 8.853787 4.961840 46 47 48 46 H 0.000000 47 H 4.961677 0.000000 48 H 2.482969 4.306553 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694273 0.0623875 0.0590887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6873462820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000019 -0.000028 -0.000040 Rot= 1.000000 -0.000017 -0.000004 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= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3566. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1643 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3566. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2300 2164. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342027 A.U. after 7 cycles NFock= 7 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 0.000015811 -0.000007377 0.000032973 2 9 -0.000003469 0.000003934 -0.000003173 3 9 -0.000004954 -0.000001600 -0.000004226 4 8 -0.000009250 -0.000030700 -0.000006206 5 7 0.000008653 -0.000008565 -0.000017108 6 7 0.000002743 0.000004547 -0.000027996 7 7 -0.000019281 -0.000010246 0.000015430 8 7 -0.000035366 0.000034120 0.000011084 9 7 0.000035560 0.000009513 0.000008810 10 6 0.000018156 0.000013731 -0.000028987 11 6 -0.000007387 -0.000013024 0.000025942 12 6 0.000004871 -0.000008216 0.000022612 13 6 -0.000000304 -0.000006725 0.000038931 14 6 -0.000000509 0.000010509 0.000010305 15 6 -0.000004690 0.000015769 -0.000029978 16 6 0.000008076 0.000005370 -0.000014478 17 6 -0.000006640 -0.000001797 -0.000009112 18 6 0.000006797 0.000001407 0.000006217 19 6 0.000001790 -0.000002573 0.000003063 20 6 0.000017419 0.000008153 -0.000010358 21 6 0.000001488 0.000009280 -0.000008460 22 6 -0.000013041 -0.000004552 -0.000007420 23 6 -0.000004279 -0.000001865 0.000014059 24 6 -0.000017669 0.000002339 0.000000919 25 6 0.000017097 -0.000006559 0.000012414 26 6 -0.000005471 -0.000010315 0.000023949 27 6 0.000007719 -0.000006874 0.000004532 28 6 0.000030790 0.000004891 0.000003047 29 6 -0.000005922 0.000012975 -0.000034474 30 6 0.000013073 -0.000003377 0.000032427 31 6 -0.000060878 -0.000011165 -0.000026035 32 1 -0.000000609 0.000004741 -0.000014403 33 1 -0.000000879 -0.000003572 0.000008702 34 1 0.000004907 -0.000000052 -0.000002255 35 1 0.000003111 -0.000004289 -0.000011150 36 1 0.000003444 0.000001334 0.000002234 37 1 0.000001740 0.000003868 -0.000000580 38 1 0.000003320 0.000005475 -0.000001090 39 1 -0.000006939 -0.000001611 -0.000005092 40 1 -0.000000146 -0.000000769 0.000001022 41 1 0.000000832 0.000001122 -0.000001886 42 1 0.000007457 -0.000007511 -0.000010071 43 1 -0.000007403 -0.000004900 0.000000916 44 1 0.000000371 -0.000003647 0.000004745 45 1 0.000003745 0.000007492 -0.000012964 46 1 0.000005176 0.000003454 -0.000002048 47 1 -0.000006793 -0.000001010 -0.000000115 48 1 -0.000002268 -0.000001131 0.000005330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060878 RMS 0.000013704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049095 RMS 0.000009114 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= -9.74D-08 DEPred=-1.48D-07 R= 6.57D-01 Trust test= 6.57D-01 RLast= 4.16D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00173 0.00245 0.00412 0.00624 0.00682 Eigenvalues --- 0.00945 0.01078 0.01171 0.01433 0.01464 Eigenvalues --- 0.01583 0.01681 0.01735 0.01771 0.01903 Eigenvalues --- 0.02012 0.02019 0.02084 0.02091 0.02108 Eigenvalues --- 0.02118 0.02129 0.02131 0.02139 0.02163 Eigenvalues --- 0.02169 0.02188 0.02197 0.02227 0.02230 Eigenvalues --- 0.02239 0.02321 0.02421 0.02431 0.02494 Eigenvalues --- 0.02725 0.02795 0.03760 0.04767 0.04871 Eigenvalues --- 0.05280 0.05527 0.05617 0.05687 0.05804 Eigenvalues --- 0.06426 0.06867 0.08038 0.09394 0.12869 Eigenvalues --- 0.14766 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16019 0.16069 0.16170 0.16219 0.17028 Eigenvalues --- 0.17923 0.18770 0.19902 0.21910 0.22268 Eigenvalues --- 0.22560 0.23019 0.23250 0.23641 0.24168 Eigenvalues --- 0.24211 0.24606 0.24875 0.24942 0.24999 Eigenvalues --- 0.25016 0.25061 0.25313 0.25609 0.25723 Eigenvalues --- 0.26509 0.26961 0.27801 0.28509 0.28879 Eigenvalues --- 0.30722 0.31594 0.32688 0.32915 0.34418 Eigenvalues --- 0.34522 0.34590 0.34626 0.34829 0.35141 Eigenvalues --- 0.35271 0.35424 0.35436 0.35519 0.35562 Eigenvalues --- 0.35600 0.35618 0.35653 0.35892 0.36020 Eigenvalues --- 0.36245 0.39393 0.40759 0.41143 0.41695 Eigenvalues --- 0.42336 0.42498 0.43489 0.44847 0.45276 Eigenvalues --- 0.45953 0.46132 0.46705 0.46810 0.46964 Eigenvalues --- 0.47370 0.47551 0.47937 0.48629 0.51497 Eigenvalues --- 0.51680 0.52204 0.53600 0.54347 0.58937 Eigenvalues --- 0.61092 0.64767 1.25805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.57094495D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84509 0.28293 0.19855 -0.19292 -0.05268 RFO-DIIS coefs: -0.03295 -0.01284 -0.01868 -0.01648 Iteration 1 RMS(Cart)= 0.00061315 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34241 0.00003 -0.00009 0.00010 0.00001 3.34242 R2 3.26108 -0.00002 0.00005 -0.00007 -0.00002 3.26105 R3 2.57609 -0.00000 -0.00000 -0.00001 -0.00001 2.57608 R4 2.54571 0.00001 -0.00001 0.00001 0.00000 2.54571 R5 2.67087 -0.00001 0.00003 -0.00003 -0.00000 2.67087 R6 1.84838 0.00000 0.00001 0.00000 0.00001 1.84839 R7 2.57422 -0.00003 0.00004 -0.00007 -0.00003 2.57419 R8 2.75381 0.00002 0.00005 -0.00001 0.00004 2.75385 R9 2.54843 0.00001 -0.00003 0.00004 0.00001 2.54844 R10 2.45321 0.00001 -0.00001 0.00003 0.00002 2.45323 R11 2.61593 0.00001 -0.00004 0.00005 0.00001 2.61593 R12 2.50839 0.00001 0.00000 -0.00000 0.00000 2.50839 R13 2.50566 0.00001 0.00001 -0.00000 0.00000 2.50566 R14 2.56702 0.00001 -0.00004 0.00004 -0.00000 2.56702 R15 2.19956 0.00003 -0.00002 0.00003 0.00001 2.19957 R16 2.97188 -0.00001 -0.00000 -0.00002 -0.00003 2.97185 R17 2.93929 0.00002 -0.00004 0.00007 0.00003 2.93933 R18 2.91497 -0.00000 -0.00005 0.00006 0.00001 2.91498 R19 2.90976 -0.00001 0.00000 -0.00001 -0.00000 2.90976 R20 2.85719 -0.00001 0.00002 -0.00002 -0.00000 2.85718 R21 2.06674 -0.00001 0.00004 -0.00006 -0.00002 2.06673 R22 2.06346 -0.00000 0.00000 -0.00000 0.00000 2.06347 R23 2.05856 -0.00000 0.00003 -0.00004 -0.00001 2.05855 R24 2.64182 -0.00001 0.00000 0.00000 0.00000 2.64182 R25 2.64647 0.00002 -0.00005 0.00006 0.00001 2.64647 R26 2.06063 0.00001 -0.00002 0.00003 0.00001 2.06064 R27 2.06497 -0.00000 0.00002 -0.00002 -0.00001 2.06496 R28 2.06617 -0.00000 0.00001 -0.00002 -0.00001 2.06616 R29 2.62211 0.00000 0.00000 -0.00001 -0.00001 2.62210 R30 2.63546 -0.00001 0.00003 -0.00003 -0.00001 2.63546 R31 2.04690 -0.00000 0.00001 -0.00001 -0.00000 2.04690 R32 2.59791 0.00000 0.00001 -0.00000 0.00000 2.59792 R33 2.78619 -0.00000 0.00000 0.00000 0.00001 2.78620 R34 2.62652 0.00000 -0.00000 0.00002 0.00001 2.62653 R35 2.04651 0.00000 -0.00001 0.00001 0.00000 2.04651 R36 2.62459 0.00001 -0.00003 0.00003 0.00001 2.62459 R37 2.04813 0.00000 -0.00001 0.00001 0.00000 2.04813 R38 2.04253 -0.00001 0.00002 -0.00004 -0.00001 2.04252 R39 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R40 2.65779 0.00001 -0.00003 0.00005 0.00002 2.65781 R41 2.65720 0.00001 -0.00004 0.00006 0.00002 2.65722 R42 2.04288 -0.00000 0.00002 -0.00002 -0.00001 2.04287 R43 2.62237 0.00001 -0.00001 0.00001 0.00000 2.62237 R44 2.04997 -0.00001 0.00003 -0.00005 -0.00002 2.04995 R45 2.62442 -0.00000 0.00002 -0.00004 -0.00001 2.62441 R46 2.04733 -0.00000 0.00002 -0.00003 -0.00001 2.04731 R47 2.65717 0.00000 -0.00002 0.00004 0.00002 2.65719 R48 2.04945 -0.00001 0.00001 -0.00001 -0.00000 2.04944 R49 2.65499 0.00001 -0.00003 0.00004 0.00001 2.65500 R50 2.04963 -0.00001 0.00001 -0.00001 -0.00000 2.04963 R51 2.70686 -0.00002 0.00004 -0.00007 -0.00003 2.70683 A1 1.55585 -0.00001 0.00002 -0.00003 -0.00001 1.55584 A2 1.87875 0.00001 0.00003 -0.00008 -0.00005 1.87870 A3 2.09991 0.00002 0.00009 -0.00001 0.00007 2.09998 A4 1.90569 -0.00001 -0.00005 0.00003 -0.00002 1.90567 A5 2.27730 -0.00001 -0.00003 -0.00001 -0.00004 2.27726 A6 1.96468 -0.00002 0.00004 -0.00007 -0.00003 1.96464 A7 1.79147 0.00001 0.00009 -0.00010 -0.00001 1.79146 A8 1.79197 -0.00003 0.00011 -0.00018 -0.00007 1.79190 A9 1.87027 -0.00001 0.00002 -0.00006 -0.00004 1.87023 A10 1.90403 0.00003 0.00000 0.00012 0.00012 1.90415 A11 1.93159 -0.00001 0.00003 -0.00002 0.00002 1.93160 A12 1.91959 -0.00002 0.00008 -0.00015 -0.00007 1.91953 A13 1.90828 0.00002 -0.00005 0.00003 -0.00002 1.90826 A14 1.92920 -0.00001 -0.00008 0.00007 -0.00001 1.92919 A15 1.94294 0.00001 -0.00004 0.00005 0.00001 1.94295 A16 1.97729 -0.00001 0.00005 -0.00007 -0.00002 1.97727 A17 1.85259 -0.00000 0.00005 -0.00006 -0.00002 1.85257 A18 1.91735 -0.00000 0.00001 -0.00001 -0.00001 1.91734 A19 1.89939 -0.00000 -0.00001 0.00002 0.00001 1.89941 A20 1.87034 0.00001 -0.00006 0.00009 0.00003 1.87037 A21 1.95481 0.00003 0.00004 0.00003 0.00007 1.95488 A22 1.89061 -0.00000 0.00006 -0.00000 0.00005 1.89066 A23 1.87404 -0.00001 -0.00006 -0.00001 -0.00007 1.87397 A24 1.89333 -0.00000 -0.00002 0.00006 0.00004 1.89337 A25 1.94177 -0.00001 -0.00006 -0.00000 -0.00006 1.94171 A26 1.90833 -0.00000 0.00004 -0.00007 -0.00003 1.90830 A27 2.14741 0.00001 -0.00009 0.00009 0.00000 2.14742 A28 2.10830 -0.00001 0.00005 -0.00005 -0.00000 2.10830 A29 2.02745 -0.00000 0.00003 -0.00004 -0.00000 2.02744 A30 1.92363 0.00001 -0.00010 0.00015 0.00005 1.92367 A31 1.93253 -0.00000 0.00002 -0.00003 -0.00002 1.93252 A32 1.91911 -0.00000 0.00003 -0.00006 -0.00002 1.91909 A33 1.90029 -0.00000 0.00001 -0.00001 -0.00000 1.90029 A34 1.89692 -0.00000 0.00003 -0.00003 0.00000 1.89692 A35 1.89063 0.00000 0.00001 -0.00002 -0.00000 1.89062 A36 1.97866 0.00001 -0.00001 0.00003 0.00002 1.97868 A37 2.10758 -0.00002 0.00004 -0.00006 -0.00002 2.10756 A38 2.19646 0.00001 -0.00003 0.00003 -0.00000 2.19646 A39 2.08101 -0.00000 -0.00003 0.00004 0.00001 2.08102 A40 2.04035 -0.00000 0.00006 -0.00007 -0.00001 2.04034 A41 2.16183 0.00001 -0.00003 0.00003 0.00000 2.16183 A42 2.13300 0.00000 -0.00002 0.00003 0.00001 2.13300 A43 2.05586 0.00001 -0.00003 0.00005 0.00002 2.05588 A44 2.09430 -0.00001 0.00005 -0.00007 -0.00003 2.09428 A45 1.99794 0.00001 -0.00001 0.00002 0.00001 1.99795 A46 2.07456 0.00000 -0.00005 0.00006 0.00001 2.07457 A47 2.21068 -0.00001 0.00006 -0.00008 -0.00002 2.21066 A48 2.04708 -0.00000 0.00000 -0.00000 0.00000 2.04709 A49 2.11233 -0.00000 0.00001 -0.00000 0.00001 2.11234 A50 2.12377 0.00000 -0.00001 0.00000 -0.00001 2.12376 A51 2.06879 -0.00000 0.00001 -0.00001 -0.00001 2.06879 A52 2.12177 -0.00000 0.00000 -0.00000 -0.00000 2.12177 A53 2.09262 0.00000 -0.00001 0.00002 0.00001 2.09263 A54 1.93066 0.00002 -0.00003 0.00008 0.00005 1.93071 A55 2.14384 -0.00002 0.00006 -0.00010 -0.00004 2.14380 A56 2.20867 -0.00000 -0.00003 0.00002 -0.00001 2.20866 A57 1.92763 0.00001 -0.00003 0.00005 0.00001 1.92764 A58 2.10540 -0.00001 0.00003 -0.00006 -0.00003 2.10537 A59 2.25014 0.00000 0.00000 0.00002 0.00002 2.25016 A60 2.06939 0.00000 -0.00002 0.00002 0.00000 2.06939 A61 2.08559 -0.00000 0.00002 -0.00002 -0.00000 2.08559 A62 2.12821 -0.00000 0.00000 0.00000 0.00000 2.12821 A63 2.12660 0.00000 0.00006 -0.00007 -0.00001 2.12659 A64 2.08665 -0.00000 -0.00004 0.00005 0.00001 2.08666 A65 2.06993 -0.00000 -0.00002 0.00002 0.00000 2.06994 A66 2.00496 0.00002 -0.00012 0.00017 0.00005 2.00501 A67 2.12279 -0.00001 0.00007 -0.00011 -0.00004 2.12275 A68 2.15542 -0.00001 0.00005 -0.00006 -0.00001 2.15541 A69 2.11121 -0.00000 0.00001 -0.00001 -0.00000 2.11120 A70 2.09947 0.00001 -0.00002 0.00004 0.00002 2.09949 A71 2.07249 -0.00000 0.00001 -0.00003 -0.00002 2.07247 A72 2.10984 0.00001 -0.00001 0.00002 0.00001 2.10985 A73 2.07276 0.00000 -0.00004 0.00005 0.00001 2.07277 A74 2.10058 -0.00001 0.00006 -0.00008 -0.00002 2.10056 A75 2.09368 -0.00001 0.00004 -0.00006 -0.00002 2.09366 A76 2.09970 0.00000 0.00002 -0.00002 -0.00001 2.09969 A77 2.08980 0.00001 -0.00006 0.00009 0.00002 2.08982 A78 2.09476 -0.00001 0.00006 -0.00008 -0.00003 2.09474 A79 2.09906 0.00000 -0.00000 0.00000 -0.00000 2.09906 A80 2.08936 0.00001 -0.00005 0.00008 0.00003 2.08938 A81 2.08694 0.00001 -0.00008 0.00011 0.00003 2.08697 A82 2.09657 0.00000 0.00004 -0.00005 -0.00001 2.09656 A83 2.09968 -0.00002 0.00004 -0.00007 -0.00003 2.09965 A84 3.14106 -0.00005 -0.00026 -0.00053 -0.00080 3.14026 A85 3.14124 -0.00001 -0.00014 0.00026 0.00012 3.14136 D1 0.00621 0.00000 0.00002 0.00001 0.00003 0.00624 D2 3.11637 0.00000 -0.00005 0.00006 0.00001 3.11638 D3 -0.00396 -0.00000 0.00005 -0.00006 -0.00002 -0.00397 D4 3.13340 0.00000 0.00007 -0.00000 0.00007 3.13347 D5 -2.78367 0.00001 -0.00052 0.00012 -0.00040 -2.78407 D6 -0.70607 -0.00000 -0.00041 -0.00003 -0.00044 -0.70651 D7 1.42020 0.00000 -0.00049 0.00013 -0.00036 1.41983 D8 3.11804 0.00001 0.00029 0.00024 0.00053 3.11857 D9 -0.00045 0.00001 -0.00000 0.00006 0.00006 -0.00039 D10 -0.99625 -0.00001 0.00053 -0.00032 0.00021 -0.99605 D11 1.09117 0.00000 0.00057 -0.00023 0.00034 1.09150 D12 -3.13289 -0.00000 0.00061 -0.00033 0.00029 -3.13260 D13 2.11665 -0.00001 0.00089 -0.00011 0.00079 2.11744 D14 -2.07911 0.00001 0.00093 -0.00001 0.00092 -2.07819 D15 -0.01999 -0.00000 0.00098 -0.00011 0.00087 -0.01911 D16 -0.00443 -0.00000 -0.00000 0.00004 0.00004 -0.00440 D17 -3.13973 -0.00000 -0.00004 -0.00001 -0.00005 -3.13978 D18 -3.11981 -0.00001 -0.00034 -0.00016 -0.00050 -3.12030 D19 0.02808 -0.00001 -0.00037 -0.00021 -0.00058 0.02750 D20 -0.00664 -0.00000 -0.00008 0.00005 -0.00003 -0.00667 D21 -3.11490 -0.00000 -0.00001 -0.00001 -0.00002 -3.11492 D22 0.00356 0.00000 0.00012 -0.00010 0.00002 0.00358 D23 -3.13370 0.00000 -0.00001 0.00001 -0.00000 -3.13370 D24 0.00524 -0.00001 0.00000 -0.00014 -0.00014 0.00510 D25 -3.14131 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-0.00009 1.05824 D62 -1.03034 -0.00000 0.00016 -0.00021 -0.00006 -1.03040 D63 1.96599 -0.00000 0.00001 -0.00006 -0.00006 1.96594 D64 -1.21121 -0.00000 -0.00007 -0.00000 -0.00007 -1.21128 D65 -2.13215 0.00000 -0.00000 -0.00006 -0.00007 -2.13221 D66 0.97384 0.00000 -0.00008 -0.00000 -0.00008 0.97375 D67 -0.07134 0.00000 -0.00004 -0.00000 -0.00004 -0.07138 D68 3.03464 -0.00000 -0.00012 0.00006 -0.00006 3.03459 D69 0.00138 0.00000 0.00000 -0.00003 -0.00003 0.00134 D70 -3.13962 0.00000 -0.00003 0.00002 -0.00002 -3.13964 D71 3.13619 0.00000 0.00002 -0.00007 -0.00004 3.13615 D72 -0.00482 0.00000 -0.00001 -0.00001 -0.00002 -0.00484 D73 3.13919 0.00000 -0.00001 0.00004 0.00003 3.13922 D74 0.00565 0.00000 0.00004 -0.00001 0.00003 0.00568 D75 0.00422 -0.00000 -0.00003 0.00007 0.00004 0.00426 D76 -3.12932 0.00000 0.00001 0.00002 0.00003 -3.12928 D77 -3.13910 -0.00000 -0.00000 0.00001 0.00001 -3.13909 D78 0.00270 -0.00000 -0.00002 0.00003 0.00001 0.00272 D79 0.00192 -0.00000 0.00003 -0.00004 -0.00001 0.00191 D80 -3.13946 0.00000 0.00002 -0.00002 -0.00001 -3.13947 D81 -0.00086 -0.00000 0.00004 -0.00007 -0.00002 -0.00088 D82 3.14155 0.00000 0.00001 -0.00001 -0.00000 3.14155 D83 3.13250 -0.00000 0.00000 -0.00002 -0.00002 3.13249 D84 -0.00827 -0.00000 -0.00004 0.00004 0.00000 -0.00827 D85 0.00124 -0.00000 -0.00010 0.00010 0.00000 0.00124 D86 -3.13567 -0.00000 -0.00013 0.00004 -0.00009 -3.13576 D87 3.13810 0.00000 0.00004 -0.00001 0.00002 3.13812 D88 0.00120 -0.00000 0.00001 -0.00008 -0.00007 0.00113 D89 -3.05134 -0.00000 -0.00033 -0.00034 -0.00067 -3.05201 D90 0.09128 -0.00000 -0.00029 -0.00041 -0.00070 0.09058 D91 0.09516 -0.00000 -0.00047 -0.00022 -0.00069 0.09447 D92 -3.04540 -0.00001 -0.00044 -0.00028 -0.00072 -3.04612 D93 -3.14158 -0.00000 0.00004 -0.00006 -0.00002 3.14159 D94 0.00181 -0.00000 -0.00002 0.00004 0.00002 0.00184 D95 -0.00020 -0.00000 0.00005 -0.00007 -0.00002 -0.00021 D96 -3.13999 -0.00000 -0.00000 0.00002 0.00002 -3.13997 D97 3.14109 0.00000 -0.00008 0.00011 0.00003 3.14113 D98 -0.00231 0.00000 -0.00002 0.00001 -0.00001 -0.00232 D99 -0.00131 0.00000 -0.00004 0.00005 0.00001 -0.00129 D100 3.13847 -0.00000 0.00002 -0.00004 -0.00003 3.13844 D101 -3.13630 -0.00000 -0.00000 -0.00006 -0.00007 -3.13637 D102 0.01243 -0.00000 -0.00002 -0.00011 -0.00013 0.01230 D103 0.00427 0.00000 -0.00004 0.00000 -0.00003 0.00423 D104 -3.13019 -0.00000 -0.00005 -0.00004 -0.00009 -3.13028 D105 3.13707 0.00000 -0.00000 0.00006 0.00006 3.13713 D106 -0.00253 0.00000 -0.00000 0.00007 0.00007 -0.00246 D107 -0.00352 -0.00000 0.00003 -0.00000 0.00003 -0.00350 D108 3.14006 0.00000 0.00003 0.00000 0.00003 3.14009 D109 -0.00214 -0.00000 0.00002 -0.00000 0.00002 -0.00212 D110 -3.14037 -0.00000 0.00000 -0.00001 -0.00001 -3.14038 D111 3.13242 0.00000 0.00003 0.00004 0.00007 3.13250 D112 -0.00581 0.00000 0.00002 0.00003 0.00005 -0.00576 D113 0.00066 0.00000 -0.00000 -0.00000 -0.00000 0.00066 D114 -3.13989 -0.00000 -0.00001 -0.00000 -0.00001 -3.13990 D115 3.14023 0.00000 -0.00000 -0.00001 -0.00001 3.14022 D116 -0.00032 -0.00000 -0.00001 -0.00001 -0.00002 -0.00033 D117 -0.00080 0.00000 0.00001 -0.00000 0.00001 -0.00080 D118 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D119 3.13745 0.00000 0.00002 0.00001 0.00003 3.13748 D120 -0.00291 0.00000 0.00001 0.00001 0.00003 -0.00288 D121 0.00153 -0.00000 -0.00002 0.00001 -0.00001 0.00152 D122 -3.14130 -0.00000 -0.00001 -0.00000 -0.00001 -3.14131 D123 -3.14110 0.00000 -0.00001 0.00000 -0.00001 -3.14110 D124 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003060 0.000006 NO RMS Displacement 0.000613 0.000004 NO Predicted change in Energy=-7.073942D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751842 -1.799928 2.574353 2 9 0 -3.571752 -1.088346 1.762187 3 9 0 -7.055650 -1.114919 -1.388079 4 8 0 -0.881316 0.248518 -1.298805 5 7 0 -2.097788 2.061352 0.692752 6 7 0 1.545464 -1.031434 0.247354 7 7 0 -1.781241 2.762912 -0.431170 8 7 0 -3.429176 3.811579 0.712939 9 7 0 8.644179 1.043277 -1.641868 10 6 0 -1.567080 -0.226915 -0.158064 11 6 0 -0.895842 -1.588478 0.252750 12 6 0 -1.417919 0.807965 0.993509 13 6 0 -3.056412 -0.468132 -0.479214 14 6 0 -0.813681 -2.555378 -0.942768 15 6 0 0.473750 -1.417495 0.870000 16 6 0 -3.985205 -0.883799 0.479402 17 6 0 -3.548974 -0.284088 -1.777205 18 6 0 2.657255 -1.002189 1.071568 19 6 0 -5.327593 -1.107962 0.209126 20 6 0 -4.888799 -0.496301 -2.100951 21 6 0 -3.082164 2.703834 1.353720 22 6 0 2.414604 -1.386365 2.369062 23 6 0 -5.757236 -0.904782 -1.096994 24 6 0 3.950187 -0.573005 0.507683 25 6 0 -2.610358 3.797742 -0.370862 26 6 0 5.139156 -0.620439 1.257490 27 6 0 4.007218 -0.100258 -0.815376 28 6 0 6.345256 -0.206054 0.710388 29 6 0 5.209334 0.315969 -1.372492 30 6 0 6.390242 0.267400 -0.612867 31 6 0 7.633348 0.695522 -1.181331 32 1 0 -1.542213 -2.027491 1.017979 33 1 0 -0.355768 1.018651 1.134146 34 1 0 -1.836241 0.426228 1.924067 35 1 0 -0.156870 -2.148361 -1.712186 36 1 0 -1.803646 -2.721394 -1.374586 37 1 0 -0.415019 -3.519646 -0.616114 38 1 0 -1.049774 1.209627 -1.366787 39 1 0 -2.849377 0.026573 -2.543573 40 1 0 -6.008079 -1.427954 0.988461 41 1 0 -5.258852 -0.350640 -3.109176 42 1 0 -3.501551 2.338034 2.280301 43 1 0 3.102638 -1.444959 3.199241 44 1 0 -2.616433 4.564393 -1.133002 45 1 0 5.128560 -0.990184 2.277262 46 1 0 3.093154 -0.063925 -1.395813 47 1 0 7.255885 -0.248287 1.297885 48 1 0 5.241535 0.680344 -2.393565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456392 0.000000 3 F 8.782200 4.697065 0.000000 4 O 4.675969 4.288977 6.323711 0.000000 5 N 5.154638 3.638249 6.244914 2.955075 0.000000 6 N 2.575916 5.337028 8.755614 3.149309 4.799686 7 N 6.022391 4.780056 6.616089 2.807995 1.362201 8 N 7.241187 5.013034 6.468073 4.820177 2.199159 9 N 9.388787 12.859253 15.849507 9.564748 11.039782 10 C 3.913806 2.906568 5.694373 1.413364 2.498340 11 C 2.854718 3.112720 6.392168 2.404598 3.867756 12 C 3.742732 2.970834 6.415096 2.419841 1.457276 13 C 5.059719 2.382041 4.151900 2.432356 2.948008 14 C 3.923227 4.132303 6.421480 2.827219 5.063403 15 C 1.768732 4.155770 7.866532 3.052133 4.329734 16 C 5.260013 1.363202 3.601185 3.752104 3.504536 17 C 6.303241 3.629689 3.624703 2.762052 3.702393 18 C 2.554476 6.267768 10.020135 4.438967 5.669146 19 C 6.559928 2.344219 2.353145 4.887051 4.550834 20 C 7.441421 4.124192 2.363497 4.154288 4.704902 21 C 6.039323 3.845408 6.155397 4.231808 1.348576 22 C 1.725675 6.024415 10.191933 5.195111 5.921017 23 C 7.526498 3.603464 1.347133 5.014521 5.039117 24 C 4.000734 7.643228 11.181057 5.223192 6.599401 25 C 7.163281 5.417382 6.702953 4.055571 2.099775 26 C 4.730100 8.738054 12.488268 6.598168 7.738494 27 C 4.997661 8.066036 11.124053 4.924745 6.649669 28 C 6.107461 10.011582 13.594627 7.514442 8.742221 29 C 6.318531 9.428986 12.348178 6.091469 7.791381 30 C 6.798806 10.330550 13.538972 7.303864 8.773229 31 C 8.227245 11.721807 14.801591 8.527199 10.003633 32 H 2.781505 2.356877 6.084398 3.314285 4.139211 33 H 3.353414 3.895694 7.470085 2.605487 2.077664 34 H 3.475171 2.309142 6.370845 3.366061 2.063534 35 H 4.395632 4.985612 6.983281 2.537860 5.222315 36 H 4.793093 3.953782 5.492221 3.110757 5.218723 37 H 3.807634 4.640313 7.104690 3.857792 5.974310 38 H 5.275967 4.629420 6.440071 0.978127 2.462817 39 H 6.519053 4.506045 4.508981 2.339224 3.896025 40 H 6.953413 2.578696 2.615977 5.858825 5.249102 41 H 8.398297 5.207753 2.602841 4.774856 5.501336 42 H 5.941427 3.466042 6.165348 4.903235 2.137151 43 H 2.458196 6.836650 11.150930 6.242769 6.754341 44 H 8.099034 6.422477 7.212926 4.654557 3.141272 45 H 4.460898 8.716099 12.724200 7.102201 8.002665 46 H 4.925207 7.446031 10.203081 3.987913 5.985381 47 H 6.807315 10.870097 14.587169 8.555914 9.653591 48 H 7.140679 9.903159 12.468148 6.234924 8.080730 6 7 8 9 10 6 N 0.000000 7 N 5.091604 0.000000 8 N 6.958347 2.263709 0.000000 9 N 7.633173 10.635428 12.608510 0.000000 10 C 3.240301 3.009904 4.531609 10.396388 0.000000 11 C 2.504058 4.492915 5.982489 10.076097 1.572636 12 C 3.566760 2.446126 3.625682 10.404154 1.555426 13 C 4.692811 3.473905 4.458263 11.854955 1.542541 14 C 3.050306 5.429744 7.079571 10.143480 2.570041 15 C 1.298192 4.924818 6.526922 8.894987 2.576700 16 C 5.537504 4.357189 4.733950 12.950473 2.585573 17 C 5.532691 3.771061 4.794753 12.265937 2.559841 18 C 1.384292 6.011195 7.768244 6.884034 4.467444 19 C 6.873590 5.288692 5.297141 14.257084 3.879759 20 C 6.870272 4.802869 5.348486 13.628006 3.857615 21 C 6.049067 2.209462 1.325940 12.216306 3.629085 22 C 2.320135 6.531686 7.994444 7.797328 4.856388 23 C 7.426490 5.450123 5.562354 14.542785 4.347241 24 C 2.461833 6.697691 8.586135 5.409852 5.568055 25 C 6.401093 1.327382 1.358410 11.656206 4.163121 26 C 3.755518 7.886098 9.662072 4.843492 6.865294 27 C 2.838435 6.469282 8.540384 4.846873 5.614347 28 C 4.892203 8.726848 10.567919 3.518378 7.959881 29 C 4.226503 7.466040 9.549458 3.521322 6.905747 30 C 5.089088 8.545978 10.523304 2.596356 7.985622 31 C 6.487360 9.668057 11.648069 1.163962 9.303002 32 H 3.334628 5.010502 6.143974 10.966630 2.150761 33 H 2.933246 2.743107 4.174171 9.418381 2.165300 34 H 4.046242 3.318172 3.932541 11.087644 2.198708 35 H 2.825821 5.329183 7.218733 9.362156 2.845337 36 H 4.086954 5.564904 7.048393 11.108611 2.785375 37 H 3.283333 6.432053 8.037312 10.195171 3.518399 38 H 3.789864 1.955279 4.093527 9.699283 1.947375 39 H 5.312559 3.618109 5.026659 11.573616 2.720146 40 H 7.600163 6.119221 5.846312 15.090205 4.741253 41 H 7.617644 5.381422 5.939726 14.049566 4.727954 42 H 6.399887 3.239146 2.152487 12.828818 4.033208 43 H 3.362950 7.398536 8.745140 7.767647 5.878894 44 H 7.109153 2.106050 2.152854 11.809259 5.000828 45 H 4.118350 8.316652 9.936744 5.643946 7.165542 46 H 2.455894 5.716754 7.874462 5.665715 4.824559 47 H 5.858826 9.681251 11.445314 3.498235 8.942313 48 H 4.854438 7.583368 9.728115 3.503535 7.223421 11 12 13 14 15 11 C 0.000000 12 C 2.562076 0.000000 13 C 2.541458 2.545977 0.000000 14 C 1.539776 3.927640 3.098600 0.000000 15 C 1.511957 2.923412 3.896628 2.497676 0.000000 16 C 3.176808 3.117263 1.397992 3.856853 4.507735 17 C 3.586260 3.662080 1.400453 3.651969 4.947182 18 C 3.693061 4.459798 5.944420 4.303179 2.231772 19 C 4.457939 4.423979 2.457938 4.878245 5.847063 20 C 4.761981 4.829472 2.447134 4.710390 6.199360 21 C 4.941263 2.548289 3.663561 6.170833 5.464783 22 C 3.934295 4.625523 6.236012 4.770391 2.452564 23 C 5.091405 5.112082 2.804776 5.214115 6.554169 24 C 4.957840 5.564142 7.076539 5.359856 3.595838 25 C 5.686812 3.496024 4.290499 6.627010 6.184671 26 C 6.194175 6.716045 8.378942 6.634862 4.748838 27 C 5.234089 5.790427 7.081186 5.411553 4.130496 28 C 7.386070 7.834238 9.480253 7.713795 5.997304 29 C 6.598598 7.054112 8.350767 6.686255 5.519005 30 C 7.568395 7.989996 9.476188 7.744250 6.327926 31 C 8.945408 9.309566 10.775807 9.054146 7.741618 32 H 1.093664 2.838284 2.639316 2.157303 2.111421 33 H 2.804579 1.091940 3.479502 4.158960 2.587022 34 H 2.781491 1.089337 2.839799 4.260792 3.137902 35 H 2.172677 4.201298 3.570817 1.090444 2.756725 36 H 2.180787 4.267674 2.729158 1.092730 3.453237 37 H 2.171526 4.724925 4.038247 1.093365 2.723506 38 H 3.236664 2.422367 2.762111 3.796156 3.771752 39 H 3.774138 3.894945 2.132879 3.656926 4.978050 40 H 5.167398 5.105773 3.433317 5.655307 6.482919 41 H 5.645410 5.738219 3.432382 5.414217 7.059373 42 H 5.130125 2.887640 3.960763 6.446573 5.647651 43 H 4.968928 5.511475 7.240105 5.807480 3.512431 44 H 6.537475 4.479870 5.093852 7.346921 7.024545 45 H 6.383575 6.909252 8.652426 6.937482 4.881623 46 H 4.577566 5.178691 6.230626 4.655744 3.718513 47 H 8.327009 8.743180 10.466608 8.686835 6.895469 48 H 7.058182 7.472408 8.593000 7.017146 6.146833 16 17 18 19 20 16 C 0.000000 17 C 2.375337 0.000000 18 C 6.669854 6.866474 0.000000 19 C 1.387553 2.790656 8.031986 0.000000 20 C 2.761314 1.394624 8.201447 2.429635 0.000000 21 C 3.801450 4.352962 6.837773 4.569665 5.043762 22 C 6.691857 7.346483 1.374758 8.042664 8.608886 23 C 2.371826 2.392565 8.689984 1.389901 1.388874 24 C 7.941527 7.844846 1.474394 9.297985 9.216210 25 C 4.952774 4.418160 7.271017 5.637880 5.159777 26 C 9.161264 9.209024 2.517962 10.530413 10.576125 27 C 8.134446 7.619379 2.489265 9.444775 8.997147 28 C 10.355246 10.202451 3.790202 11.718366 11.584121 29 C 9.455607 8.788163 3.771482 10.749694 10.156904 30 C 10.496105 10.022367 4.287700 11.826874 11.402385 31 C 11.842426 11.240953 5.720077 13.159480 12.612307 32 H 2.750693 3.857409 4.323152 3.978553 4.824096 33 H 4.149798 4.513276 3.628501 5.486091 5.771421 34 H 2.901943 4.139737 4.791517 4.181424 5.135167 35 H 4.588936 3.871190 4.120959 5.613399 5.027086 36 H 3.401945 3.024688 5.370193 4.186826 3.872572 37 H 4.571004 4.651736 4.315638 5.534494 5.600005 38 H 4.050630 2.940345 4.957799 5.114143 4.264656 39 H 3.355184 1.083175 6.667128 3.873768 2.151407 40 H 2.155751 3.873568 8.676185 1.082968 3.415440 41 H 3.845039 2.168470 8.975962 3.404319 1.083824 42 H 3.722548 4.831266 7.109783 4.415777 5.399378 43 H 7.612486 8.387883 2.218423 8.951153 9.636132 44 H 5.844329 4.979197 7.978644 6.428632 5.631269 45 H 9.290013 9.604003 2.749762 10.659372 10.943498 46 H 7.368296 6.656711 2.675503 8.635672 8.024695 47 H 11.288751 11.233987 4.665510 12.659715 12.613760 48 H 9.789444 8.864709 4.638595 11.030798 10.202635 21 22 23 24 25 21 C 0.000000 22 C 6.926407 0.000000 23 C 5.117041 8.889569 0.000000 24 C 7.804321 2.546429 9.844752 0.000000 25 C 2.096048 7.722201 5.704721 7.931962 0.000000 26 C 8.868493 3.040628 11.151494 1.406452 9.067901 27 C 7.926364 3.785649 9.801588 1.406140 7.693133 28 C 9.887243 4.426551 12.256638 2.431480 9.869271 29 C 9.048926 4.970682 11.037744 2.431210 8.618212 30 C 9.976480 5.237608 12.213501 2.813500 9.671229 31 C 11.192944 6.646415 13.486135 4.245892 10.733785 32 H 4.986943 4.229996 4.847681 5.704594 6.083021 33 H 3.212676 3.870928 6.152515 4.633258 3.882212 34 H 2.658028 4.642542 5.125680 6.040477 4.151273 35 H 6.442121 4.883616 5.769667 4.927219 6.570761 36 H 6.205752 5.795760 4.359818 6.423793 6.645102 37 H 7.051639 4.633458 5.967248 5.385224 7.643548 38 H 3.710043 5.718187 5.167563 5.629479 3.182079 39 H 4.734005 7.337566 3.378707 7.476880 4.358844 40 H 5.076028 8.535184 2.164660 10.006455 6.379668 41 H 5.829684 9.485028 2.145772 9.896339 5.632225 42 H 1.080855 6.991417 5.197123 8.194189 3.154938 43 H 7.672692 1.079824 9.861379 2.953494 8.536385 44 H 3.140442 8.543261 6.306966 8.497366 1.081041 45 H 9.050674 2.744257 11.397081 2.166566 9.477745 46 H 7.304449 4.047661 8.895265 2.148713 6.963695 47 H 10.751437 5.087302 13.247935 3.414308 10.793416 48 H 9.349899 5.911466 11.187792 3.414045 8.686870 26 27 28 29 30 26 C 0.000000 27 C 2.418398 0.000000 28 C 1.387700 2.793846 0.000000 29 C 2.792595 1.388778 2.429242 0.000000 30 C 2.419030 2.419708 1.406125 1.404967 0.000000 31 C 3.728350 3.730417 2.459801 2.460985 1.432394 32 H 6.832119 6.153990 8.100889 7.535883 8.417245 33 H 5.735505 4.907977 6.825188 6.143887 7.008928 34 H 7.084914 6.475164 8.295161 7.779433 8.610243 35 H 6.261103 4.726375 7.205488 5.914766 7.064636 36 H 7.716498 6.399157 8.779445 7.642478 8.755164 37 H 6.539469 5.593577 7.644660 6.849627 7.788023 38 H 6.966982 5.252906 7.810588 6.322586 7.537243 39 H 8.870364 7.072173 9.756211 8.148496 9.442255 40 H 11.179683 10.262688 12.416732 11.595072 12.615737 41 H 11.280920 9.549045 12.217418 10.632185 11.929582 42 H 9.190241 8.479982 10.290608 9.659770 10.512160 43 H 2.932173 4.329392 4.271282 5.332896 5.317206 44 H 9.630478 8.107565 10.318291 8.907810 9.992742 45 H 1.084786 3.407901 2.133144 3.877276 3.395027 46 H 3.396446 1.083392 3.877171 2.150135 3.404933 47 H 2.149575 3.878354 1.084519 3.411403 2.160150 48 H 3.877205 2.150246 3.411514 1.084618 2.158920 31 32 33 34 35 31 C 0.000000 32 H 9.820523 0.000000 33 H 8.324170 3.271105 0.000000 34 H 9.969410 2.632144 1.779535 0.000000 35 H 8.310053 3.063917 4.262762 4.761422 0.000000 36 H 10.038402 2.504839 4.730543 4.559572 1.776010 37 H 9.102930 2.483416 4.864470 4.903296 1.774384 38 H 8.700305 4.050746 2.602458 3.473035 3.491800 39 H 10.592012 4.314222 4.552793 4.598476 3.559654 40 H 13.975180 4.506027 6.160822 4.660212 6.484530 41 H 13.077457 5.801608 6.627291 6.136068 5.586914 42 H 11.775683 4.948764 3.598666 2.560305 6.874198 43 H 6.655705 5.164483 4.721711 5.433225 5.936437 44 H 10.955752 7.016666 4.777328 5.203729 7.172585 45 H 4.591017 6.867387 5.951469 7.116138 6.722562 46 H 4.608267 5.582885 4.412225 5.963287 3.873967 47 H 2.679509 8.980559 7.718109 9.138591 8.223123 48 H 2.681513 8.061652 6.624877 8.294663 6.132587 36 37 38 39 40 36 H 0.000000 37 H 1.772222 0.000000 38 H 4.002663 4.830368 0.000000 39 H 3.164081 4.713477 2.454182 0.000000 40 H 4.993419 6.183215 6.090058 4.956643 0.000000 41 H 4.535166 6.302434 4.815256 2.503551 4.302624 42 H 6.468299 7.226916 4.537154 5.388687 4.704699 43 H 6.827943 5.588844 6.718479 8.400702 9.375126 44 H 7.334963 8.394349 3.709923 4.757708 7.205005 45 H 8.024249 6.745449 7.502672 9.376659 11.219509 46 H 5.571467 4.985701 4.334355 6.053034 9.506723 47 H 9.763886 8.556165 8.843641 10.814281 13.319914 48 H 7.889532 7.266075 6.396482 8.118668 11.934690 41 42 43 44 45 41 H 0.000000 42 H 6.274037 0.000000 43 H 10.531295 7.666211 0.000000 44 H 5.919898 4.170222 9.358868 0.000000 45 H 11.718408 9.249641 2.271833 10.122656 0.000000 46 H 8.530758 7.922964 4.798111 7.354576 4.300269 47 H 13.268434 11.107504 4.721932 11.248724 2.456645 48 H 10.575120 10.051592 6.353839 8.855649 4.961860 46 47 48 46 H 0.000000 47 H 4.961686 0.000000 48 H 2.482939 4.306596 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694291 0.0623841 0.0590887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6655529170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000017 0.000033 0.000043 Rot= 1.000000 -0.000016 0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1350 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2862 1684. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342032 A.U. after 7 cycles NFock= 7 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 0.000013024 -0.000004929 0.000026663 2 9 -0.000002779 0.000000229 -0.000000697 3 9 -0.000004418 -0.000000164 -0.000003299 4 8 -0.000019560 0.000006343 0.000001310 5 7 0.000006510 -0.000008529 -0.000009828 6 7 -0.000004343 0.000000299 -0.000014031 7 7 -0.000002548 -0.000001161 0.000016040 8 7 -0.000007775 0.000020963 0.000015806 9 7 0.000010826 0.000016611 -0.000011221 10 6 0.000008219 0.000009392 -0.000016920 11 6 0.000000884 -0.000010549 0.000016634 12 6 -0.000004977 -0.000002115 0.000008919 13 6 0.000001332 -0.000003024 0.000035115 14 6 -0.000001686 0.000008070 0.000011081 15 6 -0.000001681 0.000010503 -0.000032468 16 6 0.000011431 0.000005934 -0.000018152 17 6 -0.000004786 -0.000000424 -0.000006562 18 6 0.000012733 0.000006014 0.000007135 19 6 -0.000006156 -0.000001407 -0.000004520 20 6 0.000013672 0.000005414 -0.000008214 21 6 -0.000008228 -0.000004281 0.000003839 22 6 -0.000010748 -0.000005463 -0.000007989 23 6 -0.000002043 -0.000004993 0.000015873 24 6 -0.000014444 0.000000305 -0.000003030 25 6 0.000005133 -0.000009714 -0.000021558 26 6 -0.000008445 -0.000005514 0.000010306 27 6 0.000002709 -0.000009373 0.000013078 28 6 0.000026079 0.000007280 -0.000003852 29 6 -0.000002777 0.000008360 -0.000017660 30 6 -0.000005666 0.000006544 0.000003126 31 6 -0.000010305 -0.000026072 0.000018387 32 1 -0.000002196 -0.000000118 -0.000008004 33 1 -0.000002301 0.000000247 0.000000947 34 1 0.000007840 -0.000002047 -0.000001044 35 1 0.000001748 -0.000003283 -0.000005960 36 1 0.000000645 0.000000407 -0.000000115 37 1 0.000002431 0.000000954 -0.000001174 38 1 0.000008386 -0.000005423 0.000002884 39 1 -0.000005081 0.000000157 -0.000003732 40 1 0.000001097 -0.000000229 0.000000335 41 1 0.000000895 0.000000773 -0.000000021 42 1 0.000004428 -0.000008379 -0.000004011 43 1 -0.000005273 -0.000004192 0.000000326 44 1 0.000000034 0.000000125 0.000002412 45 1 0.000002822 0.000004809 -0.000007884 46 1 0.000000426 0.000002110 -0.000001544 47 1 -0.000004677 0.000000170 -0.000002028 48 1 -0.000000413 -0.000000628 0.000005303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035115 RMS 0.000009466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022217 RMS 0.000005084 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= -5.33D-08 DEPred=-7.07D-08 R= 7.54D-01 Trust test= 7.54D-01 RLast= 2.72D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00176 0.00242 0.00414 0.00626 0.00687 Eigenvalues --- 0.00945 0.01058 0.01173 0.01439 0.01478 Eigenvalues --- 0.01585 0.01735 0.01747 0.01904 0.02002 Eigenvalues --- 0.02014 0.02062 0.02090 0.02093 0.02108 Eigenvalues --- 0.02119 0.02129 0.02131 0.02140 0.02163 Eigenvalues --- 0.02168 0.02188 0.02197 0.02227 0.02231 Eigenvalues --- 0.02240 0.02334 0.02413 0.02441 0.02551 Eigenvalues --- 0.02811 0.03368 0.03779 0.04805 0.04891 Eigenvalues --- 0.05305 0.05529 0.05622 0.05790 0.05816 Eigenvalues --- 0.06736 0.07599 0.08103 0.09400 0.12868 Eigenvalues --- 0.14761 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16005 Eigenvalues --- 0.16024 0.16046 0.16093 0.16304 0.17000 Eigenvalues --- 0.17873 0.18953 0.19676 0.21933 0.22280 Eigenvalues --- 0.22571 0.23093 0.23326 0.23705 0.24134 Eigenvalues --- 0.24250 0.24673 0.24905 0.24942 0.25001 Eigenvalues --- 0.25007 0.25158 0.25504 0.25635 0.26104 Eigenvalues --- 0.26469 0.26936 0.27674 0.28512 0.29644 Eigenvalues --- 0.30854 0.32039 0.32152 0.33318 0.34419 Eigenvalues --- 0.34523 0.34582 0.34641 0.34815 0.35138 Eigenvalues --- 0.35282 0.35408 0.35435 0.35473 0.35530 Eigenvalues --- 0.35595 0.35628 0.35674 0.35881 0.36039 Eigenvalues --- 0.36083 0.40338 0.40672 0.41131 0.41772 Eigenvalues --- 0.42376 0.42418 0.43687 0.44783 0.45441 Eigenvalues --- 0.45904 0.46131 0.46698 0.46946 0.47000 Eigenvalues --- 0.47423 0.47583 0.48248 0.48753 0.50985 Eigenvalues --- 0.51599 0.52665 0.53690 0.54578 0.58953 Eigenvalues --- 0.61311 0.64750 1.25435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.53716750D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04395 0.13312 -0.11116 -0.07439 -0.01087 RFO-DIIS coefs: 0.00761 0.01071 0.00580 -0.00477 0.00000 Iteration 1 RMS(Cart)= 0.00039350 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34242 0.00002 -0.00001 0.00007 0.00006 3.34248 R2 3.26105 -0.00001 -0.00000 -0.00003 -0.00004 3.26102 R3 2.57608 -0.00000 -0.00001 0.00000 -0.00000 2.57608 R4 2.54571 0.00000 0.00001 -0.00000 0.00000 2.54571 R5 2.67087 -0.00001 0.00001 -0.00002 -0.00002 2.67086 R6 1.84839 -0.00001 0.00001 -0.00001 -0.00001 1.84839 R7 2.57419 -0.00001 0.00000 -0.00003 -0.00003 2.57416 R8 2.75385 -0.00001 0.00001 -0.00001 -0.00000 2.75385 R9 2.54844 0.00000 -0.00000 0.00001 0.00001 2.54845 R10 2.45323 0.00000 0.00001 -0.00000 0.00001 2.45324 R11 2.61593 0.00001 0.00001 0.00001 0.00002 2.61595 R12 2.50839 -0.00000 -0.00000 0.00000 -0.00000 2.50839 R13 2.50566 0.00001 0.00001 0.00001 0.00002 2.50568 R14 2.56702 0.00002 0.00000 0.00002 0.00002 2.56705 R15 2.19957 0.00002 0.00000 0.00001 0.00001 2.19958 R16 2.97185 0.00000 0.00001 -0.00001 0.00000 2.97185 R17 2.93933 -0.00001 0.00001 -0.00001 -0.00000 2.93933 R18 2.91498 -0.00000 0.00003 -0.00003 -0.00001 2.91497 R19 2.90976 -0.00001 0.00001 -0.00003 -0.00002 2.90974 R20 2.85718 -0.00001 0.00001 -0.00002 -0.00001 2.85717 R21 2.06673 -0.00000 -0.00002 0.00000 -0.00001 2.06671 R22 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06347 R23 2.05855 -0.00000 -0.00000 -0.00001 -0.00001 2.05854 R24 2.64182 -0.00001 0.00002 -0.00004 -0.00002 2.64180 R25 2.64647 0.00001 0.00000 0.00002 0.00002 2.64649 R26 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R27 2.06496 -0.00000 -0.00001 -0.00000 -0.00001 2.06495 R28 2.06616 0.00000 -0.00000 0.00000 -0.00000 2.06616 R29 2.62210 0.00001 -0.00001 0.00001 0.00000 2.62210 R30 2.63546 -0.00001 0.00000 -0.00002 -0.00001 2.63544 R31 2.04690 -0.00000 -0.00000 0.00000 -0.00000 2.04690 R32 2.59792 0.00000 -0.00000 0.00000 0.00000 2.59792 R33 2.78620 -0.00001 0.00001 -0.00002 -0.00001 2.78619 R34 2.62653 -0.00001 0.00001 -0.00001 -0.00000 2.62653 R35 2.04651 -0.00000 0.00000 -0.00000 0.00000 2.04651 R36 2.62459 0.00001 -0.00000 0.00002 0.00002 2.62461 R37 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R38 2.04252 -0.00000 -0.00000 -0.00001 -0.00001 2.04251 R39 2.04057 -0.00000 0.00000 -0.00001 -0.00001 2.04057 R40 2.65781 0.00001 0.00001 0.00001 0.00002 2.65783 R41 2.65722 -0.00001 0.00002 -0.00002 0.00000 2.65722 R42 2.04287 -0.00000 -0.00000 -0.00000 -0.00000 2.04287 R43 2.62237 0.00001 -0.00001 0.00003 0.00002 2.62239 R44 2.04995 -0.00001 -0.00000 -0.00002 -0.00002 2.04992 R45 2.62441 0.00000 -0.00001 0.00001 -0.00000 2.62441 R46 2.04731 0.00000 -0.00001 0.00000 -0.00000 2.04731 R47 2.65719 -0.00001 0.00001 -0.00001 0.00000 2.65719 R48 2.04944 -0.00000 0.00000 -0.00001 -0.00001 2.04943 R49 2.65500 0.00001 0.00001 0.00001 0.00001 2.65502 R50 2.04963 -0.00001 0.00000 -0.00001 -0.00001 2.04962 R51 2.70683 -0.00001 -0.00001 -0.00001 -0.00002 2.70681 A1 1.55584 -0.00000 0.00001 -0.00003 -0.00002 1.55582 A2 1.87870 0.00000 -0.00002 0.00002 -0.00000 1.87870 A3 2.09998 -0.00000 0.00003 -0.00001 0.00002 2.10000 A4 1.90567 0.00000 0.00001 -0.00002 -0.00001 1.90566 A5 2.27726 0.00000 -0.00003 0.00002 -0.00000 2.27725 A6 1.96464 -0.00001 -0.00000 -0.00003 -0.00003 1.96462 A7 1.79146 0.00001 -0.00000 0.00001 0.00001 1.79147 A8 1.79190 -0.00001 0.00001 -0.00004 -0.00003 1.79187 A9 1.87023 0.00000 -0.00002 0.00006 0.00003 1.87026 A10 1.90415 0.00000 0.00000 0.00006 0.00006 1.90421 A11 1.93160 -0.00000 0.00002 -0.00005 -0.00003 1.93158 A12 1.91953 -0.00001 -0.00001 -0.00004 -0.00005 1.91947 A13 1.90826 0.00000 0.00002 -0.00003 -0.00001 1.90826 A14 1.92919 -0.00000 -0.00002 0.00000 -0.00001 1.92918 A15 1.94295 0.00001 0.00001 0.00001 0.00003 1.94297 A16 1.97727 -0.00000 0.00001 -0.00002 -0.00001 1.97725 A17 1.85257 -0.00000 -0.00001 -0.00002 -0.00002 1.85254 A18 1.91734 -0.00000 0.00000 -0.00001 -0.00001 1.91733 A19 1.89941 -0.00000 -0.00000 -0.00002 -0.00002 1.89938 A20 1.87037 0.00000 -0.00001 0.00006 0.00004 1.87041 A21 1.95488 -0.00001 0.00001 -0.00003 -0.00003 1.95486 A22 1.89066 0.00000 0.00001 0.00000 0.00002 1.89068 A23 1.87397 0.00001 -0.00003 0.00005 0.00002 1.87399 A24 1.89337 0.00001 0.00003 -0.00001 0.00002 1.89340 A25 1.94171 0.00000 -0.00002 0.00001 -0.00001 1.94170 A26 1.90830 -0.00000 -0.00000 -0.00002 -0.00003 1.90827 A27 2.14742 0.00002 -0.00001 0.00005 0.00004 2.14746 A28 2.10830 -0.00001 0.00001 -0.00004 -0.00003 2.10827 A29 2.02744 -0.00000 -0.00000 -0.00001 -0.00001 2.02743 A30 1.92367 0.00001 0.00002 0.00003 0.00005 1.92373 A31 1.93252 -0.00000 -0.00000 -0.00001 -0.00001 1.93250 A32 1.91909 -0.00000 -0.00001 -0.00001 -0.00002 1.91907 A33 1.90029 -0.00000 -0.00000 -0.00000 -0.00000 1.90028 A34 1.89692 -0.00000 -0.00000 -0.00002 -0.00002 1.89690 A35 1.89062 0.00000 -0.00001 0.00001 -0.00000 1.89062 A36 1.97868 0.00000 -0.00001 0.00002 0.00001 1.97870 A37 2.10756 -0.00001 0.00000 -0.00005 -0.00004 2.10752 A38 2.19646 0.00001 0.00000 0.00002 0.00003 2.19649 A39 2.08102 0.00000 0.00001 -0.00001 0.00000 2.08102 A40 2.04034 -0.00001 -0.00001 -0.00001 -0.00002 2.04032 A41 2.16183 0.00001 -0.00000 0.00001 0.00001 2.16184 A42 2.13300 0.00000 0.00000 0.00001 0.00001 2.13301 A43 2.05588 0.00001 0.00001 0.00002 0.00003 2.05591 A44 2.09428 -0.00001 -0.00002 -0.00002 -0.00004 2.09424 A45 1.99795 0.00000 0.00000 0.00000 0.00001 1.99795 A46 2.07457 -0.00000 0.00002 -0.00002 0.00000 2.07457 A47 2.21066 0.00000 -0.00003 0.00002 -0.00001 2.21065 A48 2.04709 0.00000 -0.00000 0.00000 0.00000 2.04709 A49 2.11234 -0.00000 0.00000 -0.00000 -0.00000 2.11234 A50 2.12376 0.00000 -0.00000 0.00000 0.00000 2.12376 A51 2.06879 -0.00000 -0.00001 0.00000 -0.00000 2.06879 A52 2.12177 -0.00000 -0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00001 -0.00000 0.00001 2.09264 A54 1.93071 0.00000 -0.00001 0.00003 0.00002 1.93073 A55 2.14380 -0.00001 0.00001 -0.00006 -0.00006 2.14374 A56 2.20866 0.00001 0.00000 0.00003 0.00003 2.20870 A57 1.92764 0.00001 -0.00001 0.00004 0.00003 1.92767 A58 2.10537 -0.00001 0.00000 -0.00005 -0.00005 2.10533 A59 2.25016 0.00000 0.00001 0.00001 0.00002 2.25018 A60 2.06939 0.00000 -0.00000 0.00002 0.00001 2.06940 A61 2.08559 -0.00000 -0.00000 -0.00000 -0.00000 2.08558 A62 2.12821 -0.00000 0.00001 -0.00002 -0.00001 2.12820 A63 2.12659 0.00001 -0.00003 0.00004 0.00001 2.12660 A64 2.08666 -0.00000 0.00002 -0.00002 -0.00000 2.08666 A65 2.06994 -0.00000 0.00001 -0.00001 -0.00001 2.06993 A66 2.00501 -0.00000 -0.00000 0.00001 0.00001 2.00502 A67 2.12275 0.00000 -0.00001 -0.00000 -0.00001 2.12274 A68 2.15541 0.00000 0.00001 -0.00001 -0.00000 2.15541 A69 2.11120 0.00000 -0.00000 0.00001 0.00001 2.11121 A70 2.09949 0.00000 0.00001 0.00001 0.00002 2.09951 A71 2.07247 -0.00000 -0.00001 -0.00002 -0.00002 2.07245 A72 2.10985 0.00001 0.00000 0.00002 0.00002 2.10987 A73 2.07277 -0.00000 0.00001 -0.00001 0.00000 2.07278 A74 2.10056 -0.00000 -0.00002 -0.00001 -0.00002 2.10054 A75 2.09366 -0.00001 -0.00001 -0.00001 -0.00002 2.09364 A76 2.09969 0.00000 -0.00001 0.00001 0.00000 2.09969 A77 2.08982 0.00000 0.00002 0.00000 0.00002 2.08984 A78 2.09474 -0.00000 -0.00001 -0.00001 -0.00002 2.09471 A79 2.09906 0.00000 -0.00000 0.00001 0.00001 2.09907 A80 2.08938 0.00000 0.00002 -0.00000 0.00002 2.08940 A81 2.08697 0.00001 0.00002 0.00001 0.00003 2.08700 A82 2.09656 -0.00001 -0.00001 -0.00001 -0.00002 2.09654 A83 2.09965 0.00000 -0.00001 -0.00000 -0.00001 2.09964 A84 3.14026 0.00002 0.00015 0.00021 0.00035 3.14062 A85 3.14136 -0.00002 0.00009 -0.00068 -0.00059 3.14078 D1 0.00624 0.00000 -0.00000 0.00002 0.00002 0.00626 D2 3.11638 -0.00000 -0.00002 -0.00002 -0.00004 3.11634 D3 -0.00397 0.00000 -0.00001 0.00003 0.00002 -0.00395 D4 3.13347 0.00000 0.00003 0.00004 0.00007 3.13353 D5 -2.78407 0.00001 -0.00012 0.00009 -0.00003 -2.78411 D6 -0.70651 0.00000 -0.00014 0.00010 -0.00004 -0.70656 D7 1.41983 0.00000 -0.00015 0.00012 -0.00003 1.41980 D8 3.11857 -0.00000 0.00016 0.00004 0.00020 3.11877 D9 -0.00039 -0.00000 -0.00002 0.00003 0.00001 -0.00038 D10 -0.99605 -0.00000 0.00019 -0.00016 0.00003 -0.99602 D11 1.09150 -0.00000 0.00024 -0.00018 0.00005 1.09156 D12 -3.13260 0.00000 0.00022 -0.00018 0.00004 -3.13256 D13 2.11744 -0.00000 0.00041 -0.00014 0.00027 2.11771 D14 -2.07819 -0.00000 0.00046 -0.00017 0.00030 -2.07789 D15 -0.01911 -0.00000 0.00045 -0.00016 0.00029 -0.01883 D16 -0.00440 -0.00000 0.00003 -0.00011 -0.00007 -0.00447 D17 -3.13978 -0.00000 0.00001 -0.00006 -0.00005 -3.13983 D18 -3.12030 -0.00000 -0.00017 -0.00012 -0.00029 -3.12060 D19 0.02750 -0.00000 -0.00020 -0.00007 -0.00027 0.02722 D20 -0.00667 -0.00000 0.00001 -0.00007 -0.00006 -0.00673 D21 -3.11492 -0.00000 0.00003 -0.00002 0.00000 -3.11491 D22 0.00358 0.00000 -0.00002 0.00009 0.00008 0.00366 D23 -3.13370 0.00000 -0.00001 0.00002 0.00001 -3.13369 D24 0.00510 0.00000 0.00000 0.00006 0.00006 0.00516 D25 -3.14127 -0.00000 0.00003 -0.00005 -0.00002 -3.14129 D26 0.00697 0.00001 -0.00003 0.00013 0.00010 0.00707 D27 -3.14112 0.00000 -0.00000 0.00008 0.00008 -3.14104 D28 -0.00766 -0.00001 0.00002 -0.00012 -0.00010 -0.00776 D29 3.13881 -0.00000 -0.00001 -0.00000 -0.00002 3.13880 D30 -0.90674 0.00000 0.00001 0.00001 0.00002 -0.90672 D31 1.26445 0.00000 0.00002 -0.00001 0.00001 1.26446 D32 -2.97098 0.00000 0.00001 0.00004 0.00005 -2.97093 D33 -2.97436 -0.00000 0.00002 -0.00007 -0.00005 -2.97441 D34 -0.80317 -0.00000 0.00004 -0.00009 -0.00005 -0.80322 D35 1.24459 -0.00000 0.00002 -0.00004 -0.00002 1.24457 D36 1.18751 -0.00000 0.00003 -0.00003 0.00000 1.18752 D37 -2.92448 -0.00000 0.00005 -0.00005 -0.00000 -2.92448 D38 -0.87672 0.00000 0.00003 0.00000 0.00003 -0.87669 D39 1.15716 -0.00000 0.00019 -0.00007 0.00012 1.15728 D40 -0.92880 -0.00000 0.00015 -0.00006 0.00009 -0.92871 D41 -3.02853 -0.00000 0.00014 -0.00003 0.00012 -3.02841 D42 -3.07942 0.00000 0.00016 0.00000 0.00016 -3.07925 D43 1.11781 0.00000 0.00012 0.00002 0.00014 1.11795 D44 -0.98192 0.00000 0.00011 0.00005 0.00016 -0.98176 D45 -0.97064 0.00000 0.00017 -0.00006 0.00011 -0.97053 D46 -3.05661 0.00000 0.00013 -0.00004 0.00009 -3.05652 D47 1.12685 0.00000 0.00013 -0.00001 0.00011 1.12697 D48 -3.09144 0.00000 0.00030 -0.00011 0.00019 -3.09125 D49 0.05725 0.00000 0.00023 0.00001 0.00024 0.05749 D50 1.13559 -0.00000 0.00030 -0.00013 0.00017 1.13576 D51 -1.99890 -0.00000 0.00023 -0.00001 0.00021 -1.99869 D52 -0.97987 0.00000 0.00030 -0.00006 0.00024 -0.97962 D53 2.16882 0.00000 0.00023 0.00006 0.00029 2.16911 D54 1.12608 -0.00000 0.00002 -0.00013 -0.00011 1.12597 D55 -0.97759 -0.00000 0.00001 -0.00014 -0.00013 -0.97773 D56 -3.06624 -0.00000 0.00002 -0.00013 -0.00011 -3.06635 D57 -1.07851 0.00000 -0.00000 -0.00010 -0.00010 -1.07861 D58 3.10100 -0.00000 -0.00001 -0.00012 -0.00013 3.10088 D59 1.01236 0.00000 0.00001 -0.00011 -0.00010 1.01225 D60 -3.12127 -0.00000 0.00002 -0.00016 -0.00014 -3.12141 D61 1.05824 -0.00000 0.00001 -0.00017 -0.00016 1.05808 D62 -1.03040 -0.00000 0.00002 -0.00016 -0.00014 -1.03054 D63 1.96594 -0.00000 -0.00002 0.00000 -0.00002 1.96592 D64 -1.21128 -0.00000 -0.00004 -0.00004 -0.00008 -1.21136 D65 -2.13221 0.00000 0.00000 -0.00001 -0.00000 -2.13222 D66 0.97375 0.00000 -0.00002 -0.00005 -0.00007 0.97369 D67 -0.07138 -0.00000 -0.00001 -0.00000 -0.00001 -0.07139 D68 3.03459 -0.00000 -0.00003 -0.00005 -0.00007 3.03451 D69 0.00134 0.00000 -0.00003 0.00005 0.00002 0.00136 D70 -3.13964 0.00000 -0.00005 0.00007 0.00003 -3.13961 D71 3.13615 0.00000 0.00004 -0.00006 -0.00002 3.13612 D72 -0.00484 0.00000 0.00002 -0.00004 -0.00002 -0.00486 D73 3.13922 -0.00000 0.00005 -0.00007 -0.00002 3.13920 D74 0.00568 -0.00000 0.00006 -0.00008 -0.00003 0.00566 D75 0.00426 -0.00000 -0.00002 0.00004 0.00002 0.00428 D76 -3.12928 0.00000 -0.00001 0.00003 0.00002 -3.12927 D77 -3.13909 -0.00000 -0.00003 0.00004 0.00001 -3.13908 D78 0.00272 -0.00000 -0.00002 0.00004 0.00001 0.00273 D79 0.00191 0.00000 -0.00001 0.00002 0.00000 0.00192 D80 -3.13947 0.00000 -0.00001 0.00001 0.00001 -3.13946 D81 -0.00088 0.00000 0.00001 -0.00002 -0.00001 -0.00090 D82 3.14155 0.00000 0.00001 -0.00001 -0.00000 3.14155 D83 3.13249 -0.00000 -0.00000 -0.00000 -0.00001 3.13248 D84 -0.00827 -0.00000 0.00000 -0.00000 0.00000 -0.00826 D85 0.00124 -0.00000 0.00001 -0.00008 -0.00006 0.00118 D86 -3.13576 -0.00000 -0.00002 -0.00008 -0.00011 -3.13587 D87 3.13812 -0.00000 0.00001 0.00000 0.00001 3.13813 D88 0.00113 -0.00000 -0.00003 -0.00000 -0.00004 0.00109 D89 -3.05201 -0.00000 -0.00025 -0.00023 -0.00048 -3.05249 D90 0.09058 -0.00000 -0.00025 -0.00026 -0.00051 0.09007 D91 0.09447 -0.00000 -0.00024 -0.00031 -0.00055 0.09392 D92 -3.04612 -0.00000 -0.00024 -0.00034 -0.00059 -3.04671 D93 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D94 0.00184 -0.00000 -0.00000 0.00001 0.00000 0.00184 D95 -0.00021 -0.00000 -0.00001 0.00000 -0.00001 -0.00022 D96 -3.13997 -0.00000 -0.00001 0.00001 0.00000 -3.13997 D97 3.14113 -0.00000 0.00000 0.00000 0.00001 3.14113 D98 -0.00232 0.00000 0.00001 -0.00001 0.00000 -0.00232 D99 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D100 3.13844 0.00000 0.00000 -0.00001 -0.00001 3.13843 D101 -3.13637 -0.00000 -0.00002 -0.00003 -0.00005 -3.13642 D102 0.01230 -0.00000 -0.00004 -0.00006 -0.00010 0.01220 D103 0.00423 -0.00000 -0.00002 0.00000 -0.00002 0.00422 D104 -3.13028 -0.00000 -0.00004 -0.00002 -0.00006 -3.13034 D105 3.13713 0.00000 0.00002 0.00003 0.00004 3.13718 D106 -0.00246 0.00000 0.00002 0.00004 0.00006 -0.00241 D107 -0.00350 0.00000 0.00002 -0.00001 0.00001 -0.00348 D108 3.14009 0.00000 0.00002 0.00000 0.00002 3.14012 D109 -0.00212 -0.00000 0.00001 -0.00001 -0.00000 -0.00212 D110 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14038 D111 3.13250 0.00000 0.00003 0.00001 0.00005 3.13254 D112 -0.00576 0.00000 0.00002 0.00002 0.00004 -0.00571 D113 0.00066 0.00000 -0.00001 0.00002 0.00001 0.00067 D114 -3.13990 -0.00000 -0.00000 -0.00000 -0.00001 -3.13990 D115 3.14022 0.00000 -0.00001 0.00001 0.00000 3.14022 D116 -0.00033 -0.00000 -0.00000 -0.00002 -0.00002 -0.00035 D117 -0.00080 0.00000 0.00000 0.00002 0.00003 -0.00077 D118 -3.14115 0.00000 -0.00001 0.00004 0.00003 -3.14112 D119 3.13748 0.00000 0.00002 0.00001 0.00003 3.13750 D120 -0.00288 0.00000 0.00001 0.00003 0.00004 -0.00285 D121 0.00152 -0.00000 -0.00000 -0.00003 -0.00003 0.00149 D122 -3.14131 -0.00000 0.00000 -0.00004 -0.00004 -3.14135 D123 -3.14110 -0.00000 -0.00001 -0.00000 -0.00001 -3.14111 D124 -0.00075 -0.00000 0.00000 -0.00002 -0.00002 -0.00077 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002345 0.000006 NO RMS Displacement 0.000394 0.000004 NO Predicted change in Energy=-2.671236D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751820 -1.799850 2.574256 2 9 0 -3.571888 -1.087915 1.762180 3 9 0 -7.055608 -1.114932 -1.388274 4 8 0 -0.881369 0.248660 -1.298888 5 7 0 -2.097980 2.061280 0.692926 6 7 0 1.545510 -1.031390 0.247221 7 7 0 -1.781663 2.762965 -0.430966 8 7 0 -3.429270 3.811610 0.713669 9 7 0 8.644118 1.043359 -1.642057 10 6 0 -1.567071 -0.226823 -0.158142 11 6 0 -0.895820 -1.588392 0.252638 12 6 0 -1.417925 0.807957 0.993524 13 6 0 -3.056402 -0.468049 -0.479275 14 6 0 -0.813647 -2.555284 -0.942872 15 6 0 0.473771 -1.417395 0.869868 16 6 0 -3.985254 -0.883550 0.479339 17 6 0 -3.548898 -0.284221 -1.777333 18 6 0 2.657272 -1.002142 1.071493 19 6 0 -5.327632 -1.107740 0.209031 20 6 0 -4.888700 -0.496458 -2.101121 21 6 0 -3.082197 2.703718 1.354182 22 6 0 2.414576 -1.386345 2.368971 23 6 0 -5.757208 -0.904764 -1.097142 24 6 0 3.950240 -0.573011 0.507657 25 6 0 -2.610726 3.797819 -0.370354 26 6 0 5.139092 -0.619911 1.257701 27 6 0 4.007445 -0.100894 -0.815620 28 6 0 6.345244 -0.205634 0.710608 29 6 0 5.209594 0.315227 -1.372742 30 6 0 6.390376 0.267162 -0.612877 31 6 0 7.633525 0.695125 -1.181341 32 1 0 -1.542209 -2.027414 1.017836 33 1 0 -0.355791 1.018754 1.134118 34 1 0 -1.836115 0.426069 1.924073 35 1 0 -0.156936 -2.148254 -1.712375 36 1 0 -1.803631 -2.721410 -1.374596 37 1 0 -0.414868 -3.519502 -0.616218 38 1 0 -1.049876 1.209760 -1.366844 39 1 0 -2.849278 0.026295 -2.543739 40 1 0 -6.008161 -1.427595 0.988386 41 1 0 -5.258687 -0.350959 -3.109396 42 1 0 -3.501389 2.337752 2.280778 43 1 0 3.102580 -1.445032 3.199164 44 1 0 -2.616914 4.564565 -1.132396 45 1 0 5.128377 -0.989101 2.277661 46 1 0 3.093483 -0.064949 -1.396237 47 1 0 7.255767 -0.247450 1.298288 48 1 0 5.241919 0.679103 -2.393983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456542 0.000000 3 F 8.782180 4.697062 0.000000 4 O 4.675997 4.288993 6.323654 0.000000 5 N 5.154522 3.637738 6.244820 2.955174 0.000000 6 N 2.575960 5.337233 8.755630 3.149400 4.799821 7 N 6.022390 4.779547 6.615816 2.808122 1.362186 8 N 7.240980 5.012491 6.468331 4.820457 2.199186 9 N 9.388797 12.859314 15.849417 9.564738 11.039972 10 C 3.913780 2.906614 5.694383 1.413356 2.498318 11 C 2.854706 3.112961 6.392162 2.404621 3.867705 12 C 3.742615 2.970643 6.415133 2.419888 1.457275 13 C 5.059674 2.382033 4.151913 2.432325 2.947903 14 C 3.923208 4.132598 6.421454 2.827267 5.063399 15 C 1.768763 4.155975 7.866526 3.052154 4.329710 16 C 5.260053 1.363201 3.601193 3.752079 3.504204 17 C 6.303145 3.629684 3.624702 2.761989 3.702528 18 C 2.554483 6.267922 10.020140 4.439053 5.669241 19 C 6.559958 2.344206 2.353154 4.887014 4.550549 20 C 7.441334 4.124186 2.363504 4.154213 4.704980 21 C 6.039072 3.844833 6.155579 4.231989 1.348580 22 C 1.725655 6.024534 10.191905 5.195159 5.921014 23 C 7.526473 3.603455 1.347134 5.014469 5.039019 24 C 4.000731 7.643386 11.181096 5.223331 6.599604 25 C 7.163194 5.416819 6.702854 4.055783 2.099772 26 C 4.730087 8.738117 12.488271 6.598220 7.738409 27 C 4.997680 8.066322 11.124178 4.925062 6.650333 28 C 6.107462 10.011679 13.594666 7.514545 8.742268 29 C 6.318551 9.429261 12.348310 6.091774 7.792068 30 C 6.798799 10.330723 13.539051 7.304055 8.773607 31 C 8.227227 11.721980 14.801680 8.527400 10.004071 32 H 2.781511 2.357181 6.084369 3.314277 4.139066 33 H 3.353406 3.895612 7.470115 2.605531 2.077675 34 H 3.474890 2.308953 6.370983 3.366079 2.063543 35 H 4.395728 4.985854 6.983156 2.537907 5.222385 36 H 4.793020 3.954036 5.492196 3.110887 5.218756 37 H 3.807557 4.640707 7.104749 3.857811 5.974266 38 H 5.275996 4.629325 6.439990 0.978124 2.462978 39 H 6.518941 4.506059 4.508958 2.339181 3.896358 40 H 6.953481 2.578675 2.615992 5.858793 5.248719 41 H 8.398177 5.207748 2.602852 4.774767 5.501510 42 H 5.941016 3.465416 6.165666 4.903348 2.137117 43 H 2.458145 6.836737 11.150889 6.242829 6.754353 44 H 8.098977 6.421922 7.212777 4.654769 3.141262 45 H 4.460889 8.716083 12.724166 7.102169 8.002278 46 H 4.925249 7.446424 10.203263 3.988392 5.986380 47 H 6.807302 10.870128 14.587172 8.555959 9.653460 48 H 7.140700 9.903496 12.468327 6.235316 8.081679 6 7 8 9 10 6 N 0.000000 7 N 5.091871 0.000000 8 N 6.958496 2.263726 0.000000 9 N 7.633098 10.635822 12.608702 0.000000 10 C 3.240341 3.009869 4.531752 10.396334 0.000000 11 C 2.504072 4.492921 5.982553 10.076031 1.572637 12 C 3.566808 2.446126 3.625708 10.404154 1.555425 13 C 4.692840 3.473722 4.458434 11.854897 1.542538 14 C 3.050279 5.429814 7.079757 10.143393 2.570055 15 C 1.298197 4.924892 6.526915 8.894923 2.576685 16 C 5.537607 4.356781 4.733768 12.950457 2.585591 17 C 5.532637 3.771096 4.795335 12.265823 2.559827 18 C 1.384303 6.011453 7.768285 6.884021 4.467460 19 C 6.873673 5.288275 5.297023 14.257053 3.879774 20 C 6.870220 4.802805 5.349060 13.627874 3.857602 21 C 6.049138 2.209446 1.325949 12.216411 3.629159 22 C 2.320149 6.531833 7.994329 7.797371 4.856368 23 C 7.426510 5.449861 5.562601 14.542707 4.347249 24 C 2.461841 6.698094 8.586298 5.409845 5.568111 25 C 6.401325 1.327381 1.358423 11.656577 4.163170 26 C 3.755558 7.886209 9.661841 4.843581 6.865257 27 C 2.838411 6.470195 8.541145 4.846756 5.614568 28 C 4.892243 8.727107 10.567847 3.518500 7.959893 29 C 4.226483 7.466996 9.550276 3.521174 6.905958 30 C 5.089080 8.546599 10.523702 2.596352 7.985723 31 C 6.487339 9.668753 11.648561 1.163969 9.303112 32 H 3.334655 5.010399 6.143918 10.966583 2.150737 33 H 2.933364 2.743150 4.174098 9.418392 2.165317 34 H 4.046160 3.318170 3.932571 11.087543 2.198697 35 H 2.825902 5.329336 7.218992 9.362152 2.845351 36 H 4.086956 5.565006 7.048681 11.108577 2.785442 37 H 3.283186 6.432095 8.037439 10.194963 3.518401 38 H 3.789985 1.955461 4.093859 9.699327 1.947363 39 H 5.312468 3.618422 5.027495 11.573487 2.720147 40 H 7.600280 6.118712 5.845974 15.090199 4.741271 41 H 7.617543 5.381469 5.940503 14.049384 4.727932 42 H 6.399818 3.239108 2.152508 12.828774 4.033231 43 H 3.362965 7.398710 8.745001 7.767764 5.878876 44 H 7.109418 2.106041 2.152863 11.809720 5.000873 45 H 4.118423 8.316449 9.936108 5.644069 7.165419 46 H 2.455846 5.718033 7.875641 5.665538 4.824920 47 H 5.858868 9.681326 11.444989 3.498477 8.942265 48 H 4.854398 7.584631 9.729318 3.503289 7.223713 11 12 13 14 15 11 C 0.000000 12 C 2.562029 0.000000 13 C 2.541452 2.545965 0.000000 14 C 1.539766 3.927617 3.098616 0.000000 15 C 1.511950 2.923354 3.896609 2.497652 0.000000 16 C 3.176916 3.117172 1.397981 3.857003 4.507816 17 C 3.586149 3.662178 1.400464 3.651801 4.947082 18 C 3.693058 4.459795 5.944427 4.303162 2.231763 19 C 4.458013 4.423927 2.457938 4.878353 5.847125 20 C 4.761889 4.829556 2.447143 4.710240 6.199274 21 C 4.941240 2.548290 3.663651 6.170890 5.464708 22 C 3.934262 4.625460 6.235974 4.770341 2.452550 23 C 5.091399 5.112111 2.804788 5.214097 6.554160 24 C 4.957855 5.564201 7.076587 5.359856 3.595833 25 C 5.686852 3.496028 4.290469 6.627156 6.184717 26 C 6.194213 6.715882 8.378918 6.635005 4.748854 27 C 5.234104 5.790825 7.081375 5.411392 4.130484 28 C 7.386120 7.834169 9.480275 7.713921 5.997326 29 C 6.598614 7.054503 8.350957 6.686109 5.518994 30 C 7.568412 7.990154 9.476286 7.744227 6.327913 31 C 8.945416 9.309754 10.775918 9.054101 7.741594 32 H 1.093658 2.838198 2.639269 2.157272 2.111443 33 H 2.804612 1.091939 3.479500 4.158999 2.587049 34 H 2.781348 1.089331 2.839829 4.260667 3.137718 35 H 2.172711 4.201330 3.570788 1.090449 2.756796 36 H 2.180767 4.267692 2.729225 1.092727 3.453207 37 H 2.171500 4.724860 4.038294 1.093363 2.723414 38 H 3.236682 2.422446 2.762059 3.796198 3.771780 39 H 3.773981 3.895125 2.132906 3.656655 4.977912 40 H 5.167514 5.105681 3.433313 5.655476 6.483023 41 H 5.645274 5.738335 3.432390 5.413987 7.059242 42 H 5.130004 2.887580 3.960862 6.446525 5.647450 43 H 4.968880 5.511422 7.240060 5.807405 3.512409 44 H 6.537535 4.479867 5.093812 7.347105 7.024617 45 H 6.383637 6.908871 8.652329 6.937753 4.881667 46 H 4.577577 5.179356 6.230922 4.655425 3.718499 47 H 8.327058 8.742981 10.466577 8.687022 6.895491 48 H 7.058185 7.472974 8.593264 7.016899 6.146809 16 17 18 19 20 16 C 0.000000 17 C 2.375326 0.000000 18 C 6.669922 6.866423 0.000000 19 C 1.387554 2.790649 8.032042 0.000000 20 C 2.761310 1.394616 8.201396 2.429636 0.000000 21 C 3.801231 4.353387 6.837750 4.569526 5.044175 22 C 6.691886 7.346396 1.374759 8.042683 8.608802 23 C 2.371827 2.392565 8.689991 1.389900 1.388883 24 C 7.941618 7.844848 1.474391 9.298065 9.216205 25 C 4.952426 4.418462 7.271200 5.637533 5.159994 26 C 9.161279 9.208979 2.517976 10.530432 10.576083 27 C 8.134661 7.619503 2.489259 9.444963 8.997243 28 C 10.355300 10.202454 3.790223 11.718421 11.584122 29 C 9.455818 8.788299 3.771484 10.749882 10.157012 30 C 10.496227 10.022432 4.287692 11.826987 11.402436 31 C 11.842555 11.241037 5.720058 13.159599 12.612374 32 H 2.750795 3.857265 4.323159 3.978617 4.823974 33 H 4.149759 4.513338 3.628566 5.486070 5.771474 34 H 2.901923 4.139872 4.791368 4.181463 5.135321 35 H 4.589020 3.870949 4.121075 5.613428 5.026843 36 H 3.402100 3.024573 5.370186 4.186930 3.872454 37 H 4.571230 4.651599 4.315497 5.534698 5.599902 38 H 4.050530 2.940339 4.957917 5.114039 4.264612 39 H 3.355185 1.083174 6.667060 3.873760 2.151377 40 H 2.155751 3.873562 8.676269 1.082968 3.415445 41 H 3.845036 2.168461 8.975872 3.404325 1.083825 42 H 3.722377 4.831694 7.109598 4.415735 5.399854 43 H 7.612496 8.387798 2.218431 8.951153 9.636045 44 H 5.843972 4.979484 7.978872 6.428255 5.631465 45 H 9.289961 9.603902 2.749795 10.659336 10.943412 46 H 7.368610 6.656917 2.675500 8.635941 8.024856 47 H 11.288749 11.233948 4.665528 12.659720 12.613726 48 H 9.789718 8.864914 4.638589 11.031042 10.202801 21 22 23 24 25 21 C 0.000000 22 C 6.926249 0.000000 23 C 5.117208 8.889540 0.000000 24 C 7.804404 2.546421 9.844795 0.000000 25 C 2.096036 7.722248 5.704635 7.932296 0.000000 26 C 8.868224 3.040612 11.151492 1.406462 9.067887 27 C 7.926974 3.785662 9.801730 1.406140 7.694050 28 C 9.887121 4.426555 12.256675 2.431501 9.869423 29 C 9.049574 4.970702 11.037893 2.431222 8.619201 30 C 9.976762 5.237603 12.213588 2.813495 9.671825 31 C 11.193302 6.646401 13.486232 4.245877 10.734481 32 H 4.986813 4.229975 4.847648 5.704609 6.082939 33 H 3.212603 3.870956 6.152540 4.633365 3.882186 34 H 2.658041 4.642322 5.125800 6.040388 4.151279 35 H 6.442248 4.883704 5.769561 4.927354 6.570988 36 H 6.205882 5.795686 4.359811 6.423825 6.645318 37 H 7.051637 4.633300 5.967306 5.385078 7.643653 38 H 3.710286 5.718260 5.167488 5.629670 3.182341 39 H 4.734621 7.337468 3.378694 7.476873 4.359461 40 H 5.075709 8.535234 2.164661 10.006555 6.379160 41 H 5.830239 9.484909 2.145784 9.896298 5.632620 42 H 1.080849 6.991089 5.197401 8.194100 3.154930 43 H 7.672519 1.079821 9.861338 2.953499 8.536440 44 H 3.140432 8.543348 6.306842 8.497763 1.081039 45 H 9.050042 2.744240 11.397034 2.166576 9.477358 46 H 7.305432 4.047689 8.895476 2.148714 6.965013 47 H 10.751094 5.087295 13.247931 3.414323 10.793343 48 H 9.350867 5.911486 11.187995 3.414051 8.688239 26 27 28 29 30 26 C 0.000000 27 C 2.418401 0.000000 28 C 1.387710 2.793858 0.000000 29 C 2.792613 1.388777 2.429269 0.000000 30 C 2.419024 2.419696 1.406125 1.404974 0.000000 31 C 3.728330 3.730396 2.459778 2.460975 1.432383 32 H 6.832158 6.153999 8.100937 7.535892 8.417257 33 H 5.735349 4.908454 6.825126 6.144331 7.009112 34 H 7.084605 6.475400 8.294948 7.779671 8.610257 35 H 6.261397 4.726301 7.205758 5.914704 7.064731 36 H 7.716650 6.399076 8.779600 7.642414 8.755201 37 H 6.539546 5.593165 7.644690 6.849237 7.787823 38 H 6.967012 5.253395 7.810694 6.323067 7.537526 39 H 8.870321 7.072286 9.756218 8.148627 9.442323 40 H 11.179719 10.262891 12.416801 11.595273 12.615862 41 H 11.280854 9.549092 12.217396 10.632247 11.929600 42 H 9.189797 8.480405 10.290307 9.660230 10.512260 43 H 2.932146 4.329432 4.271286 5.332949 5.317224 44 H 9.630524 8.108575 10.318514 8.908920 9.993441 45 H 1.084773 3.407901 2.133129 3.877281 3.395004 46 H 3.396452 1.083390 3.877181 2.150118 3.404916 47 H 2.149579 3.878361 1.084514 3.411427 2.160158 48 H 3.877217 2.150244 3.411535 1.084612 2.158932 31 32 33 34 35 31 C 0.000000 32 H 9.820524 0.000000 33 H 8.324377 3.271124 0.000000 34 H 9.969456 2.631962 1.779512 0.000000 35 H 8.310119 3.063925 4.262864 4.761358 0.000000 36 H 10.038425 2.504736 4.730615 4.559484 1.776009 37 H 9.102696 2.483416 4.864456 4.903116 1.774376 38 H 8.700615 4.050727 2.602508 3.473108 3.491847 39 H 10.592102 4.314043 4.552921 4.598658 3.559289 40 H 13.975308 4.506149 6.160775 4.660209 6.484620 41 H 13.077493 5.801444 6.627361 6.136251 5.586574 42 H 11.775857 4.948544 3.598524 2.560256 6.874219 43 H 6.655717 5.164439 4.721757 5.433009 5.936512 44 H 10.956571 7.016600 4.777294 5.203729 7.172852 45 H 4.590978 6.867458 5.951073 7.115608 6.722987 46 H 4.608239 5.582890 4.413003 5.963765 3.873671 47 H 2.679498 8.980608 7.717904 9.138247 8.223461 48 H 2.681518 8.061646 6.625497 8.295070 6.132387 36 37 38 39 40 36 H 0.000000 37 H 1.772217 0.000000 38 H 4.002787 4.830382 0.000000 39 H 3.163883 4.713212 2.454286 0.000000 40 H 4.993567 6.183507 6.089938 4.956636 0.000000 41 H 4.534972 6.302237 4.815228 2.503506 4.302635 42 H 6.468327 7.226799 4.537338 5.389253 4.704467 43 H 6.827835 5.588649 6.718574 8.400616 9.375150 44 H 7.335225 8.394497 3.710161 4.758337 7.204460 45 H 8.024501 6.745741 7.502547 9.376562 11.219491 46 H 5.571264 4.985067 4.335109 6.053222 9.507005 47 H 9.764092 8.556302 8.843647 10.814253 13.319931 48 H 7.889386 7.265533 6.397131 8.118870 11.934944 41 42 43 44 45 41 H 0.000000 42 H 6.274650 0.000000 43 H 10.531178 7.665853 0.000000 44 H 5.920293 4.170222 9.358968 0.000000 45 H 11.718307 9.248829 2.271761 10.122314 0.000000 46 H 8.530854 7.923746 4.798169 7.355994 4.300276 47 H 13.268382 11.106979 4.721917 11.248713 2.456625 48 H 10.575234 10.052360 6.353898 8.857182 4.961860 46 47 48 46 H 0.000000 47 H 4.961691 0.000000 48 H 2.482919 4.306618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590889 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6572629758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000024 0.000040 -0.000004 Rot= 1.000000 -0.000011 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3517. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2440 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3517. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2360 2254. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342034 A.U. after 6 cycles NFock= 6 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 0.000006352 -0.000002507 0.000011439 2 9 -0.000000298 -0.000001802 0.000001920 3 9 -0.000002979 0.000000163 -0.000001783 4 8 -0.000011165 0.000011078 0.000005628 5 7 -0.000001409 -0.000000104 -0.000001160 6 7 -0.000010791 0.000001550 0.000003753 7 7 0.000002049 0.000000195 0.000005574 8 7 -0.000006845 -0.000004707 0.000002467 9 7 0.000006592 -0.000011103 -0.000000181 10 6 0.000000815 0.000002620 -0.000006309 11 6 0.000004414 -0.000002220 0.000003069 12 6 -0.000006399 0.000000352 -0.000004617 13 6 0.000000036 -0.000003028 0.000018616 14 6 -0.000001669 0.000003741 0.000006199 15 6 0.000000595 0.000002814 -0.000023984 16 6 0.000009173 0.000003370 -0.000013541 17 6 -0.000003029 0.000000503 -0.000004423 18 6 0.000013935 0.000001247 0.000004889 19 6 -0.000010013 -0.000000700 -0.000008068 20 6 0.000005740 0.000001904 -0.000003444 21 6 0.000000412 0.000000654 0.000010847 22 6 -0.000005699 -0.000001894 -0.000006063 23 6 0.000001376 -0.000003808 0.000011838 24 6 -0.000004883 -0.000002524 -0.000002186 25 6 0.000010803 -0.000001362 -0.000012336 26 6 -0.000006281 0.000001966 0.000000003 27 6 0.000001666 -0.000004364 0.000011251 28 6 0.000004650 0.000001601 -0.000008056 29 6 0.000002188 0.000002035 -0.000006323 30 6 0.000004004 -0.000012476 0.000008296 31 6 -0.000009523 0.000026391 -0.000002671 32 1 -0.000002112 -0.000001837 -0.000000860 33 1 -0.000000925 0.000001775 -0.000002024 34 1 0.000004653 -0.000001078 0.000000475 35 1 0.000000516 -0.000001065 -0.000001524 36 1 -0.000000897 -0.000000206 -0.000001913 37 1 0.000001989 -0.000001081 -0.000001984 38 1 0.000005536 -0.000005401 0.000003866 39 1 -0.000002253 0.000001194 -0.000000579 40 1 0.000001587 -0.000000202 0.000000151 41 1 0.000000562 0.000000501 0.000000905 42 1 0.000001012 -0.000004542 0.000001621 43 1 -0.000001056 -0.000002228 0.000000007 44 1 -0.000001213 0.000001185 0.000001281 45 1 0.000000696 0.000001707 -0.000000013 46 1 -0.000001455 0.000001652 -0.000001109 47 1 -0.000001442 -0.000000071 -0.000001295 48 1 0.000000986 0.000000114 0.000002350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026391 RMS 0.000005883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022403 RMS 0.000003479 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= -1.69D-08 DEPred=-2.67D-08 R= 6.34D-01 Trust test= 6.34D-01 RLast= 1.69D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00157 0.00241 0.00415 0.00626 0.00658 Eigenvalues --- 0.00936 0.00957 0.01173 0.01447 0.01509 Eigenvalues --- 0.01590 0.01731 0.01819 0.01904 0.02004 Eigenvalues --- 0.02016 0.02082 0.02089 0.02108 0.02118 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02168 Eigenvalues --- 0.02188 0.02197 0.02227 0.02231 0.02240 Eigenvalues --- 0.02309 0.02378 0.02425 0.02449 0.02749 Eigenvalues --- 0.02844 0.03770 0.04714 0.04864 0.05301 Eigenvalues --- 0.05416 0.05561 0.05640 0.05788 0.05817 Eigenvalues --- 0.06780 0.07958 0.08114 0.09411 0.12843 Eigenvalues --- 0.14700 0.15697 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16006 Eigenvalues --- 0.16009 0.16046 0.16105 0.16264 0.17015 Eigenvalues --- 0.17934 0.18920 0.19503 0.21933 0.22309 Eigenvalues --- 0.22623 0.22884 0.23272 0.23572 0.24041 Eigenvalues --- 0.24295 0.24599 0.24764 0.24972 0.24990 Eigenvalues --- 0.25005 0.25150 0.25479 0.25738 0.26006 Eigenvalues --- 0.26422 0.26998 0.27482 0.28537 0.29562 Eigenvalues --- 0.31027 0.31732 0.32507 0.33652 0.34419 Eigenvalues --- 0.34522 0.34605 0.34662 0.34822 0.35101 Eigenvalues --- 0.35280 0.35372 0.35435 0.35443 0.35532 Eigenvalues --- 0.35603 0.35628 0.35691 0.35888 0.36041 Eigenvalues --- 0.36205 0.40447 0.41041 0.41155 0.41765 Eigenvalues --- 0.42241 0.42495 0.43769 0.44628 0.45599 Eigenvalues --- 0.45687 0.46139 0.46605 0.46956 0.47076 Eigenvalues --- 0.47346 0.47676 0.48303 0.49238 0.50747 Eigenvalues --- 0.51623 0.52912 0.53704 0.54660 0.59310 Eigenvalues --- 0.61371 0.65111 1.25254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.13503546D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15354 0.07847 -0.23201 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029818 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34248 0.00001 0.00001 0.00005 0.00006 3.34254 R2 3.26102 -0.00000 -0.00001 -0.00001 -0.00002 3.26099 R3 2.57608 0.00000 -0.00000 0.00001 0.00000 2.57608 R4 2.54571 0.00000 0.00000 -0.00000 -0.00000 2.54571 R5 2.67086 -0.00001 -0.00000 -0.00002 -0.00002 2.67083 R6 1.84839 -0.00001 0.00000 -0.00001 -0.00001 1.84838 R7 2.57416 -0.00000 -0.00001 -0.00000 -0.00002 2.57414 R8 2.75385 -0.00001 0.00001 -0.00003 -0.00002 2.75383 R9 2.54845 -0.00000 0.00000 0.00000 0.00001 2.54845 R10 2.45324 -0.00001 0.00001 -0.00001 -0.00000 2.45323 R11 2.61595 0.00001 0.00000 0.00002 0.00002 2.61598 R12 2.50839 -0.00001 0.00000 -0.00001 -0.00001 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00001 2.50569 R14 2.56705 0.00001 0.00000 0.00002 0.00003 2.56707 R15 2.19958 0.00000 0.00000 0.00000 0.00001 2.19959 R16 2.97185 0.00000 -0.00001 0.00002 0.00002 2.97187 R17 2.93933 -0.00001 0.00001 -0.00002 -0.00001 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90974 -0.00000 -0.00000 -0.00001 -0.00001 2.90972 R20 2.85717 -0.00000 -0.00000 -0.00001 -0.00001 2.85716 R21 2.06671 0.00000 -0.00001 0.00000 -0.00001 2.06671 R22 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05854 -0.00000 -0.00000 -0.00001 -0.00001 2.05853 R24 2.64180 -0.00001 -0.00000 -0.00002 -0.00002 2.64178 R25 2.64649 0.00001 0.00000 0.00002 0.00002 2.64651 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06495 0.00000 -0.00000 0.00000 -0.00000 2.06495 R28 2.06616 0.00000 -0.00000 0.00000 0.00000 2.06616 R29 2.62210 0.00001 -0.00000 0.00001 0.00001 2.62210 R30 2.63544 -0.00000 -0.00000 -0.00001 -0.00001 2.63543 R31 2.04690 -0.00000 -0.00000 -0.00000 -0.00000 2.04690 R32 2.59792 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00001 -0.00001 2.78619 R34 2.62653 -0.00001 0.00000 -0.00001 -0.00001 2.62652 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62461 0.00000 0.00000 0.00001 0.00002 2.62462 R37 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R38 2.04251 0.00000 -0.00001 0.00000 -0.00000 2.04250 R39 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00001 0.00000 0.00001 2.65784 R41 2.65722 -0.00001 0.00000 -0.00001 -0.00000 2.65722 R42 2.04287 0.00000 -0.00000 0.00000 -0.00000 2.04287 R43 2.62239 0.00001 0.00000 0.00001 0.00002 2.62241 R44 2.04992 -0.00000 -0.00001 -0.00000 -0.00001 2.04991 R45 2.62441 0.00000 -0.00000 0.00000 0.00000 2.62441 R46 2.04731 0.00000 -0.00000 0.00000 -0.00000 2.04731 R47 2.65719 -0.00001 0.00000 -0.00001 -0.00001 2.65719 R48 2.04943 -0.00000 -0.00000 -0.00001 -0.00001 2.04943 R49 2.65502 -0.00000 0.00000 0.00000 0.00001 2.65502 R50 2.04962 -0.00000 -0.00000 -0.00001 -0.00001 2.04961 R51 2.70681 0.00000 -0.00001 0.00000 -0.00001 2.70680 A1 1.55582 0.00000 -0.00001 -0.00001 -0.00001 1.55581 A2 1.87870 0.00000 -0.00001 0.00002 0.00000 1.87870 A3 2.10000 -0.00001 0.00002 -0.00003 -0.00001 2.09999 A4 1.90566 0.00001 -0.00001 0.00001 0.00001 1.90567 A5 2.27725 0.00000 -0.00001 0.00002 0.00001 2.27726 A6 1.96462 0.00000 -0.00001 0.00001 -0.00001 1.96461 A7 1.79147 0.00000 -0.00000 0.00001 0.00001 1.79148 A8 1.79187 0.00000 -0.00002 0.00002 -0.00000 1.79186 A9 1.87026 0.00000 -0.00001 0.00004 0.00003 1.87030 A10 1.90421 -0.00001 0.00004 -0.00004 -0.00000 1.90421 A11 1.93158 0.00000 -0.00000 -0.00001 -0.00001 1.93156 A12 1.91947 0.00000 -0.00002 0.00000 -0.00002 1.91945 A13 1.90826 -0.00000 -0.00001 0.00001 0.00000 1.90826 A14 1.92918 0.00000 -0.00000 0.00000 0.00000 1.92918 A15 1.94297 0.00000 0.00001 0.00002 0.00002 1.94299 A16 1.97725 -0.00000 -0.00001 -0.00000 -0.00001 1.97725 A17 1.85254 -0.00000 -0.00001 -0.00001 -0.00002 1.85253 A18 1.91733 -0.00000 -0.00000 -0.00000 -0.00001 1.91732 A19 1.89938 -0.00000 -0.00000 -0.00002 -0.00002 1.89936 A20 1.87041 0.00000 0.00001 0.00002 0.00003 1.87045 A21 1.95486 -0.00001 0.00001 -0.00006 -0.00005 1.95481 A22 1.89068 0.00000 0.00001 -0.00002 -0.00001 1.89067 A23 1.87399 0.00001 -0.00001 0.00006 0.00004 1.87403 A24 1.89340 0.00000 0.00001 -0.00000 0.00001 1.89341 A25 1.94170 0.00000 -0.00002 0.00003 0.00001 1.94171 A26 1.90827 -0.00000 -0.00001 0.00000 -0.00001 1.90826 A27 2.14746 0.00001 0.00001 0.00004 0.00005 2.14751 A28 2.10827 -0.00000 -0.00000 -0.00002 -0.00003 2.10825 A29 2.02743 -0.00000 -0.00000 -0.00002 -0.00002 2.02741 A30 1.92373 0.00000 0.00002 0.00001 0.00003 1.92376 A31 1.93250 0.00000 -0.00001 0.00000 -0.00000 1.93250 A32 1.91907 0.00000 -0.00001 0.00000 -0.00001 1.91906 A33 1.90028 -0.00000 -0.00000 -0.00000 -0.00000 1.90028 A34 1.89690 -0.00000 -0.00000 -0.00001 -0.00002 1.89688 A35 1.89062 -0.00000 -0.00000 -0.00000 -0.00000 1.89062 A36 1.97870 -0.00000 0.00001 -0.00001 -0.00000 1.97870 A37 2.10752 -0.00000 -0.00001 -0.00002 -0.00003 2.10749 A38 2.19649 0.00001 0.00000 0.00003 0.00003 2.19652 A39 2.08102 -0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04032 -0.00000 -0.00000 -0.00001 -0.00002 2.04030 A41 2.16184 0.00000 0.00000 0.00001 0.00002 2.16186 A42 2.13301 0.00000 0.00000 0.00001 0.00001 2.13302 A43 2.05591 0.00000 0.00001 0.00001 0.00002 2.05592 A44 2.09424 -0.00000 -0.00001 -0.00001 -0.00002 2.09421 A45 1.99795 -0.00000 0.00000 -0.00001 -0.00000 1.99795 A46 2.07457 -0.00000 0.00000 -0.00000 0.00000 2.07457 A47 2.21065 0.00000 -0.00001 0.00001 0.00000 2.21065 A48 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 A49 2.11234 -0.00000 0.00000 -0.00001 -0.00001 2.11233 A50 2.12376 0.00000 -0.00000 0.00000 0.00000 2.12376 A51 2.06879 0.00000 -0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 -0.00000 -0.00000 -0.00000 2.12176 A53 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93073 -0.00001 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-0.00000 -0.00001 -3.13991 D115 3.14022 -0.00000 -0.00000 -0.00001 -0.00001 3.14021 D116 -0.00035 -0.00000 -0.00001 -0.00000 -0.00001 -0.00036 D117 -0.00077 -0.00000 0.00001 -0.00001 -0.00000 -0.00077 D118 -3.14112 -0.00000 0.00001 -0.00002 -0.00002 -3.14113 D119 3.13750 0.00000 0.00001 0.00001 0.00002 3.13752 D120 -0.00285 -0.00000 0.00001 -0.00001 0.00001 -0.00284 D121 0.00149 0.00000 -0.00001 0.00000 -0.00000 0.00149 D122 -3.14135 0.00000 -0.00001 0.00002 0.00001 -3.14134 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00001 -3.14112 D124 -0.00077 0.00000 -0.00000 0.00001 0.00001 -0.00076 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001749 0.000006 NO RMS Displacement 0.000298 0.000004 NO Predicted change in Energy=-1.514581D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751879 -1.799856 2.574228 2 9 0 -3.572062 -1.087851 1.762134 3 9 0 -7.055532 -1.114917 -1.388590 4 8 0 -0.881378 0.248848 -1.298769 5 7 0 -2.098121 2.061219 0.693118 6 7 0 1.545538 -1.031336 0.247173 7 7 0 -1.781831 2.762972 -0.430728 8 7 0 -3.429461 3.811513 0.713979 9 7 0 8.644323 1.042765 -1.642210 10 6 0 -1.567073 -0.226746 -0.158080 11 6 0 -0.895806 -1.588333 0.252646 12 6 0 -1.417972 0.807945 0.993662 13 6 0 -3.056393 -0.467973 -0.479269 14 6 0 -0.813669 -2.555218 -0.942863 15 6 0 0.473803 -1.417344 0.869825 16 6 0 -3.985315 -0.883487 0.479256 17 6 0 -3.548804 -0.284157 -1.777372 18 6 0 2.657313 -1.002111 1.071449 19 6 0 -5.327675 -1.107698 0.208850 20 6 0 -4.888570 -0.496414 -2.101265 21 6 0 -3.082330 2.703606 1.354443 22 6 0 2.414621 -1.386364 2.368911 23 6 0 -5.757160 -0.904737 -1.097351 24 6 0 3.950280 -0.572991 0.507615 25 6 0 -2.610935 3.797787 -0.370077 26 6 0 5.139061 -0.619428 1.257808 27 6 0 4.007570 -0.101359 -0.815830 28 6 0 6.345224 -0.205202 0.710680 29 6 0 5.209716 0.314713 -1.372994 30 6 0 6.390425 0.267091 -0.612980 31 6 0 7.633568 0.695016 -1.181473 32 1 0 -1.542189 -2.027366 1.017839 33 1 0 -0.355853 1.018826 1.134241 34 1 0 -1.836089 0.425958 1.924197 35 1 0 -0.157051 -2.148172 -1.712442 36 1 0 -1.803680 -2.721419 -1.374494 37 1 0 -0.414792 -3.519404 -0.616233 38 1 0 -1.049818 1.209963 -1.366587 39 1 0 -2.849150 0.026372 -2.543740 40 1 0 -6.008252 -1.427554 0.988161 41 1 0 -5.258478 -0.350921 -3.109569 42 1 0 -3.501498 2.337524 2.281002 43 1 0 3.102629 -1.445138 3.199092 44 1 0 -2.617160 4.564562 -1.132088 45 1 0 5.128294 -0.988176 2.277919 46 1 0 3.093665 -0.065743 -1.396556 47 1 0 7.255684 -0.246655 1.298478 48 1 0 5.242100 0.678205 -2.394366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456782 0.000000 3 F 8.782297 4.697059 0.000000 4 O 4.675983 4.289018 6.323615 0.000000 5 N 5.154510 3.637573 6.244780 2.955126 0.000000 6 N 2.575985 5.337427 8.755633 3.149401 4.799897 7 N 6.022362 4.779373 6.615697 2.808048 1.362177 8 N 7.240966 5.012258 6.468300 4.820422 2.199188 9 N 9.388798 12.859594 15.849459 9.564896 11.040431 10 C 3.913785 2.906666 5.694400 1.413343 2.498266 11 C 2.854706 3.113098 6.392183 2.404648 3.867662 12 C 3.742601 2.970639 6.415186 2.419869 1.457267 13 C 5.059712 2.382027 4.151929 2.432304 2.947811 14 C 3.923193 4.132664 6.421370 2.827373 5.063373 15 C 1.768794 4.156177 7.866561 3.052131 4.329714 16 C 5.260195 1.363202 3.601200 3.752064 3.504074 17 C 6.303145 3.629679 3.624701 2.761941 3.702512 18 C 2.554490 6.268134 10.020173 4.439050 5.669328 19 C 6.560112 2.344198 2.353159 4.886991 4.550447 20 C 7.441361 4.124178 2.363509 4.154156 4.704963 21 C 6.039056 3.844632 6.155622 4.231969 1.348584 22 C 1.725642 6.024754 10.191972 5.195132 5.921060 23 C 7.526574 3.603448 1.347133 5.014437 5.038972 24 C 4.000732 7.643594 11.181108 5.223347 6.599744 25 C 7.163173 5.416599 6.702722 4.055713 2.099769 26 C 4.730089 8.738274 12.488276 6.598157 7.738317 27 C 4.997690 8.066591 11.124189 4.925209 6.650799 28 C 6.107475 10.011853 13.594660 7.514508 8.742257 29 C 6.318566 9.429520 12.348295 6.091902 7.792534 30 C 6.798806 10.330933 13.539027 7.304091 8.773836 31 C 8.227230 11.722183 14.801635 8.527433 10.004318 32 H 2.781520 2.357339 6.084441 3.314286 4.138965 33 H 3.353446 3.895682 7.470157 2.605491 2.077660 34 H 3.474818 2.309000 6.371141 3.366058 2.063564 35 H 4.395795 4.985906 6.982946 2.538007 5.222399 36 H 4.792971 3.954005 5.492085 3.111087 5.218750 37 H 3.807494 4.640844 7.104753 3.857885 5.974224 38 H 5.275902 4.629315 6.440043 0.978118 2.462917 39 H 6.518904 4.506068 4.508943 2.339140 3.896395 40 H 6.953674 2.578654 2.616005 5.858772 5.248592 41 H 8.398175 5.207740 2.602857 4.774696 5.501519 42 H 5.940968 3.465169 6.165746 4.903301 2.137098 43 H 2.458110 6.836959 11.150969 6.242808 6.754425 44 H 8.098951 6.421692 7.212588 4.654687 3.141258 45 H 4.460901 8.716201 12.724189 7.102048 8.001968 46 H 4.925265 7.446740 10.203285 3.988671 5.987098 47 H 6.807309 10.870265 14.587156 8.555874 9.653311 48 H 7.140713 9.903782 12.468304 6.235516 8.082334 6 7 8 9 10 6 N 0.000000 7 N 5.091926 0.000000 8 N 6.958571 2.263730 0.000000 9 N 7.633113 10.636329 12.609276 0.000000 10 C 3.240361 3.009796 4.531723 10.396485 0.000000 11 C 2.504084 4.492872 5.982522 10.076072 1.572646 12 C 3.566874 2.446101 3.625704 10.404458 1.555419 13 C 4.692852 3.473596 4.458366 11.855020 1.542539 14 C 3.050288 5.429803 7.079743 10.143381 2.570075 15 C 1.298196 4.924872 6.526921 8.894934 2.576681 16 C 5.537694 4.356613 4.733614 12.950631 2.585614 17 C 5.532575 3.771026 4.795371 12.265861 2.559817 18 C 1.384315 6.011521 7.768370 6.884022 4.467479 19 C 6.873743 5.288114 5.296887 14.257196 3.879799 20 C 6.870157 4.802720 5.349097 13.627876 3.857594 21 C 6.049214 2.209447 1.325954 12.216903 3.629144 22 C 2.320155 6.531859 7.994374 7.797368 4.856365 23 C 7.426518 5.449744 5.562564 14.542776 4.347267 24 C 2.461848 6.698226 8.586444 5.409848 5.568143 25 C 6.401382 1.327378 1.358437 11.657156 4.163106 26 C 3.755591 7.886098 9.661706 4.843537 6.865215 27 C 2.838386 6.470693 8.541681 4.846793 5.614713 28 C 4.892272 8.727079 10.567804 3.518433 7.959878 29 C 4.226464 7.467501 9.550835 3.521230 6.906089 30 C 5.089077 8.546836 10.523968 2.596352 7.985773 31 C 6.487328 9.669012 11.648858 1.163974 9.303159 32 H 3.334675 5.010301 6.143829 10.966613 2.150729 33 H 2.933486 2.743099 4.174061 9.418727 2.165317 34 H 4.046173 3.318170 3.932613 11.087775 2.198697 35 H 2.825991 5.329356 7.219005 9.362222 2.845361 36 H 4.086985 5.565044 7.048694 11.108624 2.785506 37 H 3.283115 6.432064 8.037415 10.194782 3.518416 38 H 3.789923 1.955380 4.093839 9.699499 1.947351 39 H 5.312365 3.618420 5.027602 11.573492 2.720140 40 H 7.600381 6.118528 5.845782 15.090371 4.741295 41 H 7.617435 5.381412 5.940597 14.049319 4.727915 42 H 6.399863 3.239096 2.152532 12.829223 4.033188 43 H 3.362973 7.398766 8.745077 7.767770 5.878878 44 H 7.109464 2.106040 2.152877 11.810346 5.000800 45 H 4.118487 8.316112 9.935698 5.643988 7.165320 46 H 2.455792 5.718821 7.876461 5.665593 4.825166 47 H 5.858902 9.681151 11.444767 3.498367 8.942203 48 H 4.854362 7.585363 9.730128 3.503393 7.223901 11 12 13 14 15 11 C 0.000000 12 C 2.562013 0.000000 13 C 2.541464 2.545961 0.000000 14 C 1.539758 3.927618 3.098600 0.000000 15 C 1.511944 2.923364 3.896619 2.497634 0.000000 16 C 3.176984 3.117180 1.397969 3.857000 4.507913 17 C 3.586119 3.662208 1.400475 3.651724 4.947033 18 C 3.693068 4.459854 5.944448 4.303174 2.231767 19 C 4.458070 4.423957 2.457941 4.878320 5.847214 20 C 4.761864 4.829595 2.447153 4.710137 6.199236 21 C 4.941213 2.548289 3.663616 6.170872 5.464720 22 C 3.934247 4.625480 6.235989 4.770317 2.452549 23 C 5.091420 5.112159 2.804805 5.214025 6.554193 24 C 4.957870 5.564292 7.076611 5.359880 3.595834 25 C 5.686804 3.496012 4.290346 6.627135 6.184703 26 C 6.194252 6.715791 8.378892 6.635151 4.748877 27 C 5.234103 5.791166 7.081472 5.411275 4.130467 28 C 7.386161 7.834141 9.480265 7.714048 5.997350 29 C 6.598613 7.054827 8.351042 6.686006 5.518979 30 C 7.568426 7.990299 9.476315 7.744237 6.327910 31 C 8.945423 9.309905 10.775940 9.054102 7.741584 32 H 1.093655 2.838134 2.639290 2.157249 2.111459 33 H 2.804646 1.091938 3.479497 4.159056 2.587116 34 H 2.781291 1.089326 2.839877 4.260608 3.137684 35 H 2.172729 4.201375 3.570709 1.090451 2.756844 36 H 2.180758 4.267710 2.729237 1.092726 3.453188 37 H 2.171488 4.724837 4.038321 1.093363 2.723348 38 H 3.236680 2.422381 2.762091 3.796301 3.771697 39 H 3.773937 3.895169 2.132925 3.656583 4.977826 40 H 5.167585 5.105699 3.433310 5.655455 6.483143 41 H 5.645227 5.738377 3.432399 5.413859 7.059170 42 H 5.129933 2.887548 3.960812 6.446445 5.647431 43 H 4.968856 5.511455 7.240079 5.807362 3.512405 44 H 6.537481 4.479848 5.093673 7.347084 7.024592 45 H 6.383706 6.908615 8.652271 6.938010 4.881722 46 H 4.577557 5.179898 6.231084 4.655167 3.718465 47 H 8.327104 8.742848 10.466532 8.687205 6.895518 48 H 7.058169 7.473427 8.593387 7.016709 6.146781 16 17 18 19 20 16 C 0.000000 17 C 2.375312 0.000000 18 C 6.670028 6.866377 0.000000 19 C 1.387558 2.790641 8.032139 0.000000 20 C 2.761301 1.394609 8.201353 2.429631 0.000000 21 C 3.801128 4.353457 6.837830 4.569463 5.044259 22 C 6.692000 7.346357 1.374757 8.042802 8.608780 23 C 2.371829 2.392568 8.690025 1.389896 1.388891 24 C 7.941718 7.844798 1.474387 9.298151 9.216148 25 C 4.952233 4.418410 7.271276 5.637341 5.159923 26 C 9.161338 9.208894 2.517985 10.530493 10.576006 27 C 8.134813 7.619499 2.489251 9.445077 8.997207 28 C 10.355370 10.202374 3.790239 11.718486 11.584040 29 C 9.455957 8.788279 3.771484 10.749981 10.156953 30 C 10.496323 10.022372 4.287691 11.827058 11.402353 31 C 11.842641 11.240966 5.720053 13.159657 12.612274 32 H 2.750891 3.857265 4.323174 3.978713 4.823991 33 H 4.149795 4.513335 3.628677 5.486115 5.771480 34 H 2.902012 4.139960 4.791369 4.181588 5.135441 35 H 4.588962 3.870756 4.121183 5.613314 5.026605 36 H 3.402046 3.024569 5.370206 4.186838 3.872388 37 H 4.571301 4.651570 4.315421 5.534754 5.599864 38 H 4.050533 2.940421 4.957833 5.114060 4.264681 39 H 3.355178 1.083173 6.666971 3.873751 2.151355 40 H 2.155752 3.873553 8.676402 1.082968 3.415444 41 H 3.845027 2.168454 8.975784 3.404321 1.083825 42 H 3.722269 4.831755 7.109650 4.415687 5.399949 43 H 7.612616 8.387767 2.218433 8.951281 9.636033 44 H 5.843759 4.979400 7.978940 6.428027 5.631349 45 H 9.289996 9.603805 2.749821 10.659391 10.943339 46 H 7.368808 6.656960 2.675488 8.636084 8.024847 47 H 11.288789 11.233843 4.665541 12.659763 12.613625 48 H 9.789881 8.864920 4.638583 11.031152 10.202750 21 22 23 24 25 21 C 0.000000 22 C 6.926288 0.000000 23 C 5.117240 8.889597 0.000000 24 C 7.804537 2.546418 9.844814 0.000000 25 C 2.096048 7.722285 5.704506 7.932438 0.000000 26 C 8.868098 3.040611 11.151494 1.406466 9.067758 27 C 7.927458 3.785670 9.801766 1.406138 7.694585 28 C 9.887081 4.426570 12.256673 2.431515 9.869384 29 C 9.050069 4.970722 11.037908 2.431232 8.619758 30 C 9.976995 5.237614 12.213583 2.813499 9.672088 31 C 11.193559 6.646411 13.486210 4.245877 10.734775 32 H 4.986725 4.229967 4.847712 5.704625 6.082839 33 H 3.212576 3.871030 6.152578 4.633500 3.882137 34 H 2.658085 4.642286 5.125943 6.040420 4.151302 35 H 6.442266 4.883779 5.769374 4.927476 6.570991 36 H 6.205879 5.795647 4.359718 6.423872 6.645341 37 H 7.051607 4.633198 5.967315 5.385001 7.643619 38 H 3.710266 5.718146 5.167544 5.629612 3.182287 39 H 4.734742 7.337387 3.378687 7.476780 4.359487 40 H 5.075595 8.535394 2.164658 10.006676 6.378931 41 H 5.830366 9.484848 2.145791 9.896189 5.632591 42 H 1.080847 6.991103 5.197455 8.194204 3.154947 43 H 7.672583 1.079820 9.861405 2.953507 8.536512 44 H 3.140443 8.543379 6.306666 8.497902 1.081038 45 H 9.049663 2.744240 11.397040 2.166581 9.476972 46 H 7.306175 4.047701 8.895534 2.148710 6.965844 47 H 10.750893 5.087303 13.247912 3.414331 10.793134 48 H 9.351574 5.911504 11.188014 3.414056 8.689056 26 27 28 29 30 26 C 0.000000 27 C 2.418396 0.000000 28 C 1.387718 2.793858 0.000000 29 C 2.792621 1.388778 2.429277 0.000000 30 C 2.419023 2.419690 1.406122 1.404978 0.000000 31 C 3.728326 3.730384 2.459769 2.460969 1.432379 32 H 6.832201 6.153996 8.100982 7.535890 8.417271 33 H 5.735262 4.908875 6.825107 6.144719 7.009290 34 H 7.084464 6.475659 8.294871 7.779924 8.610345 35 H 6.261649 4.726249 7.205987 5.914662 7.064825 36 H 7.716802 6.399019 8.779746 7.642370 8.755252 37 H 6.539661 5.592866 7.644766 6.848958 7.787716 38 H 6.966803 5.253577 7.810530 6.323233 7.537515 39 H 8.870194 7.072241 9.756095 8.148565 9.442220 40 H 11.179820 10.263034 12.416905 11.595402 12.615968 41 H 11.280731 9.548988 12.217260 10.632114 11.929452 42 H 9.189655 8.480838 10.290253 9.660678 10.512467 43 H 2.932139 4.329464 4.271307 5.332998 5.317257 44 H 9.630385 8.109123 10.318467 8.909503 9.993713 45 H 1.084767 3.407895 2.133122 3.877283 3.394991 46 H 3.396448 1.083390 3.877181 2.150110 3.404907 47 H 2.149583 3.878357 1.084510 3.411434 2.160157 48 H 3.877220 2.150246 3.411539 1.084608 2.158935 31 32 33 34 35 31 C 0.000000 32 H 9.820532 0.000000 33 H 8.324556 3.271120 0.000000 34 H 9.969553 2.631855 1.779501 0.000000 35 H 8.310198 3.063925 4.262981 4.761350 0.000000 36 H 10.038472 2.504665 4.730686 4.559429 1.776009 37 H 9.102578 2.483423 4.864480 4.903034 1.774367 38 H 8.700610 4.050706 2.602357 3.473060 3.491951 39 H 10.591988 4.314027 4.552915 4.598741 3.559086 40 H 13.975402 4.506260 6.160822 4.660323 6.484527 41 H 13.077323 5.801446 6.627357 6.136374 5.586289 42 H 11.776088 4.948408 3.598487 2.560270 6.874183 43 H 6.655751 5.164415 4.721846 5.432982 5.936576 44 H 10.956881 7.016499 4.777238 5.203748 7.172847 45 H 4.590961 6.867537 5.950792 7.115303 6.723351 46 H 4.608224 5.582867 4.413660 5.964197 3.873429 47 H 2.679496 8.980660 7.717766 9.138067 8.223749 48 H 2.681513 8.061627 6.626022 8.295443 6.132231 36 37 38 39 40 36 H 0.000000 37 H 1.772216 0.000000 38 H 4.003016 4.830445 0.000000 39 H 3.163937 4.713163 2.454419 0.000000 40 H 4.993461 6.183584 6.089943 4.956627 0.000000 41 H 4.534906 6.302166 4.815306 2.503473 4.302638 42 H 6.468241 7.226709 4.537294 5.389352 4.704367 43 H 6.827771 5.588518 6.718467 8.400544 9.375323 44 H 7.335259 8.394464 3.710105 4.758334 7.204194 45 H 8.024745 6.746039 7.502220 9.376424 11.219590 46 H 5.571094 4.984571 4.335524 6.053227 9.507171 47 H 9.764288 8.556471 8.843397 10.814104 13.320016 48 H 7.889271 7.265128 6.397446 8.118837 11.935079 41 42 43 44 45 41 H 0.000000 42 H 6.274789 0.000000 43 H 10.531127 7.665893 0.000000 44 H 5.920217 4.170245 9.359039 0.000000 45 H 11.718198 9.248438 2.271716 10.121912 0.000000 46 H 8.530770 7.924411 4.798207 7.356846 4.300275 47 H 13.268233 11.106768 4.721923 11.248489 2.456613 48 H 10.575100 10.053005 6.353951 8.858051 4.961857 46 47 48 46 H 0.000000 47 H 4.961687 0.000000 48 H 2.482912 4.306620 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694312 0.0623795 0.0590889 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6528246529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000003 -0.000009 -0.000016 Rot= 1.000000 -0.000007 -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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3706 2958. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2450 701. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342035 A.U. after 6 cycles NFock= 6 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 0.000000767 -0.000001068 0.000000083 2 9 0.000002550 -0.000001681 0.000001961 3 9 -0.000003023 -0.000000282 -0.000001059 4 8 -0.000001858 0.000002044 0.000002246 5 7 -0.000001747 0.000007810 0.000011570 6 7 -0.000009867 0.000000723 0.000011251 7 7 0.000000537 0.000001093 0.000000439 8 7 -0.000001456 -0.000009362 -0.000002633 9 7 -0.000007503 0.000003250 0.000004251 10 6 -0.000001230 -0.000003369 0.000001424 11 6 0.000003188 0.000004303 -0.000004968 12 6 -0.000003932 -0.000000905 -0.000009228 13 6 -0.000000596 -0.000003082 0.000003794 14 6 -0.000001353 0.000001043 0.000001621 15 6 0.000002304 0.000000396 -0.000011718 16 6 0.000006469 0.000000780 -0.000005355 17 6 -0.000000571 0.000000683 -0.000002042 18 6 0.000009227 0.000000191 0.000002103 19 6 -0.000010253 -0.000000585 -0.000008271 20 6 -0.000001021 -0.000000344 -0.000000168 21 6 0.000000900 -0.000001340 -0.000000057 22 6 -0.000002025 -0.000000767 -0.000003561 23 6 0.000005650 -0.000001047 0.000007391 24 6 0.000000612 -0.000002366 -0.000001713 25 6 0.000006342 0.000001802 -0.000000489 26 6 -0.000002060 0.000003891 -0.000006792 27 6 0.000000194 -0.000003050 0.000005022 28 6 -0.000006750 0.000000820 -0.000005626 29 6 0.000002599 0.000000422 0.000004408 30 6 -0.000002171 0.000003103 0.000003168 31 6 0.000013529 -0.000003046 -0.000008082 32 1 -0.000001695 -0.000002352 0.000003287 33 1 0.000000868 0.000000179 -0.000001973 34 1 0.000000275 0.000000212 0.000002320 35 1 0.000000017 0.000000763 0.000000425 36 1 -0.000001276 -0.000000317 -0.000002504 37 1 0.000001249 -0.000001640 -0.000002210 38 1 0.000001648 -0.000000497 0.000000869 39 1 0.000000158 0.000001576 0.000001258 40 1 0.000001776 -0.000000383 0.000000242 41 1 0.000000452 0.000000474 0.000000993 42 1 -0.000000580 -0.000000490 0.000003992 43 1 0.000001492 -0.000001269 -0.000000338 44 1 -0.000001623 0.000001433 0.000001695 45 1 0.000000051 -0.000000474 0.000003885 46 1 -0.000001788 0.000000890 -0.000000753 47 1 0.000000770 0.000000407 -0.000000127 48 1 0.000000756 0.000001425 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013529 RMS 0.000003805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008866 RMS 0.000002146 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.31D-08 DEPred=-1.51D-08 R= 8.67D-01 Trust test= 8.67D-01 RLast= 1.21D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00181 0.00239 0.00416 0.00611 0.00630 Eigenvalues --- 0.00753 0.00953 0.01177 0.01437 0.01528 Eigenvalues --- 0.01591 0.01738 0.01791 0.01903 0.01998 Eigenvalues --- 0.02017 0.02083 0.02089 0.02107 0.02118 Eigenvalues --- 0.02128 0.02130 0.02139 0.02161 0.02167 Eigenvalues --- 0.02189 0.02197 0.02227 0.02232 0.02240 Eigenvalues --- 0.02340 0.02423 0.02436 0.02655 0.02791 Eigenvalues --- 0.03064 0.03769 0.04804 0.04879 0.05307 Eigenvalues --- 0.05537 0.05628 0.05778 0.05809 0.06412 Eigenvalues --- 0.06806 0.08056 0.08153 0.09403 0.12843 Eigenvalues --- 0.14720 0.15757 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16026 0.16097 0.16159 0.16255 0.17101 Eigenvalues --- 0.17996 0.18895 0.19705 0.21933 0.22255 Eigenvalues --- 0.22555 0.22749 0.23488 0.23758 0.24016 Eigenvalues --- 0.24337 0.24631 0.24730 0.24985 0.25004 Eigenvalues --- 0.25007 0.25436 0.25735 0.25821 0.25863 Eigenvalues --- 0.26911 0.27358 0.27765 0.28543 0.29426 Eigenvalues --- 0.30982 0.31974 0.32508 0.33612 0.34419 Eigenvalues --- 0.34520 0.34631 0.34695 0.34829 0.35111 Eigenvalues --- 0.35264 0.35423 0.35437 0.35507 0.35553 Eigenvalues --- 0.35625 0.35635 0.35707 0.35919 0.36042 Eigenvalues --- 0.36428 0.40674 0.41001 0.41186 0.41832 Eigenvalues --- 0.42220 0.42544 0.43795 0.44734 0.45400 Eigenvalues --- 0.45663 0.46165 0.46492 0.46988 0.47104 Eigenvalues --- 0.47187 0.47795 0.48117 0.49017 0.51398 Eigenvalues --- 0.51685 0.52585 0.53858 0.54508 0.59304 Eigenvalues --- 0.61464 0.65550 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.49523306D-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: 1.62942 -0.62942 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029303 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34254 0.00000 0.00004 0.00001 0.00005 3.34259 R2 3.26099 0.00000 -0.00002 0.00000 -0.00001 3.26098 R3 2.57608 0.00000 0.00000 0.00001 0.00001 2.57609 R4 2.54571 0.00000 -0.00000 0.00000 -0.00000 2.54571 R5 2.67083 -0.00000 -0.00001 -0.00001 -0.00002 2.67081 R6 1.84838 -0.00000 -0.00001 0.00000 -0.00001 1.84837 R7 2.57414 0.00000 -0.00001 0.00000 -0.00001 2.57413 R8 2.75383 -0.00000 -0.00001 0.00000 -0.00001 2.75383 R9 2.54845 -0.00000 0.00000 -0.00000 0.00000 2.54846 R10 2.45323 -0.00001 -0.00000 -0.00001 -0.00001 2.45322 R11 2.61598 0.00000 0.00001 0.00001 0.00002 2.61600 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00001 2.50837 R13 2.50569 -0.00000 0.00001 -0.00001 -0.00000 2.50569 R14 2.56707 0.00000 0.00002 0.00000 0.00002 2.56709 R15 2.19959 -0.00001 0.00001 -0.00000 0.00000 2.19959 R16 2.97187 -0.00000 0.00001 -0.00000 0.00001 2.97188 R17 2.93932 0.00000 -0.00001 0.00001 0.00001 2.93932 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90972 0.00000 -0.00001 0.00000 -0.00001 2.90971 R20 2.85716 -0.00000 -0.00001 -0.00000 -0.00001 2.85715 R21 2.06671 0.00000 -0.00000 0.00001 0.00000 2.06671 R22 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 -0.00001 0.00000 -0.00000 2.05853 R24 2.64178 -0.00001 -0.00001 -0.00001 -0.00002 2.64176 R25 2.64651 0.00000 0.00001 0.00000 0.00002 2.64653 R26 2.06065 -0.00000 0.00000 -0.00000 0.00000 2.06066 R27 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62210 0.00001 0.00000 0.00001 0.00001 2.62212 R30 2.63543 0.00000 -0.00001 -0.00000 -0.00001 2.63542 R31 2.04690 -0.00000 -0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00001 2.59791 R33 2.78619 -0.00000 -0.00000 -0.00000 -0.00001 2.78618 R34 2.62652 -0.00001 -0.00001 -0.00001 -0.00001 2.62651 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62462 0.00000 0.00001 0.00000 0.00001 2.62464 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04250 0.00000 -0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 -0.00000 0.00000 0.00000 2.04056 R40 2.65784 -0.00000 0.00000 -0.00001 -0.00000 2.65783 R41 2.65722 -0.00000 -0.00000 -0.00000 -0.00001 2.65721 R42 2.04287 0.00000 -0.00000 0.00000 -0.00000 2.04287 R43 2.62241 -0.00000 0.00001 -0.00000 0.00001 2.62242 R44 2.04991 0.00000 -0.00001 0.00001 -0.00000 2.04991 R45 2.62441 0.00000 0.00000 0.00000 0.00000 2.62441 R46 2.04731 0.00000 -0.00000 0.00000 0.00000 2.04731 R47 2.65719 -0.00000 -0.00000 -0.00001 -0.00001 2.65718 R48 2.04943 0.00000 -0.00000 0.00000 -0.00000 2.04942 R49 2.65502 -0.00000 0.00000 -0.00000 0.00000 2.65502 R50 2.04961 0.00000 -0.00001 0.00000 -0.00000 2.04961 R51 2.70680 0.00001 -0.00001 0.00001 0.00000 2.70681 A1 1.55581 0.00000 -0.00001 0.00000 -0.00000 1.55581 A2 1.87870 0.00000 0.00000 0.00002 0.00002 1.87872 A3 2.09999 -0.00001 -0.00001 -0.00001 -0.00002 2.09997 A4 1.90567 0.00000 0.00000 0.00000 0.00001 1.90567 A5 2.27726 0.00000 0.00000 0.00001 0.00001 2.27728 A6 1.96461 0.00001 -0.00000 0.00002 0.00001 1.96462 A7 1.79148 -0.00000 0.00000 -0.00000 0.00000 1.79148 A8 1.79186 0.00000 -0.00000 0.00001 0.00000 1.79187 A9 1.87030 0.00000 0.00002 -0.00002 0.00000 1.87030 A10 1.90421 -0.00000 -0.00000 0.00001 0.00001 1.90421 A11 1.93156 0.00000 -0.00001 0.00002 0.00001 1.93157 A12 1.91945 0.00000 -0.00001 -0.00001 -0.00002 1.91944 A13 1.90826 -0.00000 0.00000 -0.00001 -0.00001 1.90825 A14 1.92918 0.00000 0.00000 0.00001 0.00001 1.92919 A15 1.94299 -0.00000 0.00001 -0.00000 0.00001 1.94300 A16 1.97725 0.00000 -0.00000 -0.00000 -0.00001 1.97724 A17 1.85253 0.00000 -0.00001 0.00000 -0.00001 1.85252 A18 1.91732 0.00000 -0.00000 0.00001 0.00000 1.91732 A19 1.89936 -0.00000 -0.00001 0.00000 -0.00001 1.89936 A20 1.87045 -0.00000 0.00002 -0.00001 0.00001 1.87046 A21 1.95481 0.00000 -0.00003 0.00004 0.00001 1.95482 A22 1.89067 -0.00000 -0.00001 -0.00001 -0.00002 1.89065 A23 1.87403 -0.00000 0.00003 -0.00001 0.00002 1.87404 A24 1.89341 -0.00000 0.00001 -0.00001 0.00000 1.89341 A25 1.94171 -0.00000 0.00001 -0.00001 0.00000 1.94171 A26 1.90826 0.00000 -0.00001 -0.00000 -0.00001 1.90825 A27 2.14751 -0.00000 0.00003 -0.00000 0.00002 2.14753 A28 2.10825 0.00000 -0.00002 0.00001 -0.00001 2.10824 A29 2.02741 -0.00000 -0.00001 -0.00000 -0.00001 2.02740 A30 1.92376 -0.00000 0.00002 -0.00001 0.00001 1.92377 A31 1.93250 0.00000 -0.00000 0.00001 0.00001 1.93251 A32 1.91906 0.00000 -0.00000 0.00001 0.00001 1.91907 A33 1.90028 -0.00000 -0.00000 -0.00000 -0.00001 1.90027 A34 1.89688 -0.00000 -0.00001 -0.00001 -0.00002 1.89687 A35 1.89062 -0.00000 -0.00000 -0.00000 -0.00000 1.89062 A36 1.97870 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-0.00000 -0.00001 1.93071 A55 2.14370 0.00000 -0.00002 0.00000 -0.00002 2.14369 A56 2.20874 0.00000 0.00003 0.00000 0.00003 2.20877 A57 1.92769 -0.00000 0.00001 0.00000 0.00002 1.92771 A58 2.10530 0.00000 -0.00002 0.00000 -0.00002 2.10528 A59 2.25019 -0.00000 0.00001 -0.00001 0.00000 2.25019 A60 2.06941 0.00000 0.00001 0.00000 0.00001 2.06942 A61 2.08558 -0.00000 -0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 -0.00001 -0.00000 -0.00001 2.12818 A63 2.12661 0.00000 0.00001 0.00000 0.00001 2.12662 A64 2.08665 0.00000 -0.00000 0.00000 -0.00000 2.08665 A65 2.06992 -0.00000 -0.00001 -0.00000 -0.00001 2.06991 A66 2.00502 -0.00000 -0.00000 -0.00000 -0.00001 2.00501 A67 2.12275 0.00000 0.00000 0.00001 0.00001 2.12276 A68 2.15541 0.00000 0.00000 -0.00001 -0.00000 2.15541 A69 2.11121 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09952 -0.00000 0.00001 0.00000 0.00001 2.09953 A71 2.07243 -0.00000 -0.00001 -0.00000 -0.00001 2.07242 A72 2.10988 0.00000 0.00001 0.00000 0.00001 2.10989 A73 2.07278 -0.00000 -0.00000 -0.00000 -0.00000 2.07277 A74 2.10053 -0.00000 -0.00001 0.00000 -0.00001 2.10052 A75 2.09364 0.00000 -0.00001 0.00001 0.00000 2.09364 A76 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A77 2.08985 -0.00000 0.00001 -0.00000 0.00000 2.08985 A78 2.09470 0.00000 -0.00001 0.00000 -0.00000 2.09470 A79 2.09908 -0.00000 0.00001 0.00000 0.00001 2.09909 A80 2.08941 -0.00000 0.00000 -0.00001 -0.00000 2.08940 A81 2.08701 -0.00000 0.00001 -0.00001 -0.00000 2.08701 A82 2.09654 0.00000 -0.00000 0.00001 0.00000 2.09654 A83 2.09963 0.00000 -0.00001 0.00001 0.00000 2.09964 A84 3.14047 0.00000 -0.00010 0.00010 0.00001 3.14047 A85 3.14125 -0.00001 0.00030 -0.00043 -0.00013 3.14112 D1 0.00626 -0.00000 0.00000 -0.00001 -0.00001 0.00626 D2 3.11633 0.00000 -0.00001 0.00003 0.00003 3.11636 D3 -0.00393 -0.00000 0.00001 -0.00002 -0.00001 -0.00394 D4 3.13359 0.00000 0.00004 0.00002 0.00005 3.13364 D5 -2.78398 -0.00000 0.00008 0.00010 0.00018 -2.78380 D6 -0.70643 0.00000 0.00008 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-0.00001 -0.00001 -3.13992 D115 3.14021 0.00000 -0.00001 0.00000 -0.00001 3.14020 D116 -0.00036 -0.00000 -0.00001 -0.00000 -0.00001 -0.00037 D117 -0.00077 0.00000 -0.00000 0.00002 0.00001 -0.00076 D118 -3.14113 0.00000 -0.00001 0.00001 0.00000 -3.14113 D119 3.13752 0.00000 0.00001 0.00002 0.00003 3.13756 D120 -0.00284 0.00000 0.00000 0.00002 0.00002 -0.00282 D121 0.00149 -0.00000 -0.00000 -0.00002 -0.00002 0.00147 D122 -3.14134 -0.00000 0.00001 -0.00001 -0.00001 -3.14134 D123 -3.14112 -0.00000 -0.00000 -0.00001 -0.00001 -3.14113 D124 -0.00076 -0.00000 0.00001 -0.00001 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001843 0.000006 NO RMS Displacement 0.000293 0.000004 NO Predicted change in Energy=-6.768883D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751875 -1.799979 2.574172 2 9 0 -3.572084 -1.088037 1.762080 3 9 0 -7.055549 -1.114927 -1.388658 4 8 0 -0.881400 0.248882 -1.298733 5 7 0 -2.098041 2.061217 0.693231 6 7 0 1.545506 -1.031325 0.247146 7 7 0 -1.781514 2.763100 -0.430462 8 7 0 -3.429398 3.811493 0.714012 9 7 0 8.644267 1.042854 -1.642266 10 6 0 -1.567093 -0.226742 -0.158071 11 6 0 -0.895840 -1.588353 0.252614 12 6 0 -1.417970 0.807894 0.993723 13 6 0 -3.056417 -0.467958 -0.479257 14 6 0 -0.813743 -2.555222 -0.942906 15 6 0 0.473780 -1.417388 0.869762 16 6 0 -3.985333 -0.883579 0.479210 17 6 0 -3.548841 -0.284033 -1.777351 18 6 0 2.657297 -1.002132 1.071421 19 6 0 -5.327694 -1.107802 0.208787 20 6 0 -4.888595 -0.496302 -2.101264 21 6 0 -3.082357 2.703546 1.354457 22 6 0 2.414600 -1.386442 2.368861 23 6 0 -5.757184 -0.904744 -1.097389 24 6 0 3.950255 -0.572988 0.507595 25 6 0 -2.610599 3.797926 -0.369851 26 6 0 5.138952 -0.618905 1.257951 27 6 0 4.007630 -0.101843 -0.816016 28 6 0 6.345114 -0.204687 0.710804 29 6 0 5.209770 0.314222 -1.373204 30 6 0 6.390397 0.267088 -0.613033 31 6 0 7.633539 0.694999 -1.181547 32 1 0 -1.542223 -2.027388 1.017807 33 1 0 -0.355845 1.018727 1.134329 34 1 0 -1.836106 0.425876 1.924235 35 1 0 -0.157184 -2.148158 -1.712527 36 1 0 -1.803773 -2.721458 -1.374483 37 1 0 -0.414807 -3.519399 -0.616317 38 1 0 -1.049685 1.210029 -1.366438 39 1 0 -2.849205 0.026599 -2.543692 40 1 0 -6.008254 -1.427736 0.988080 41 1 0 -5.258504 -0.350725 -3.109555 42 1 0 -3.501713 2.337326 2.280877 43 1 0 3.102612 -1.445293 3.199033 44 1 0 -2.616678 4.564786 -1.131778 45 1 0 5.128129 -0.987201 2.278226 46 1 0 3.093787 -0.066593 -1.396865 47 1 0 7.255502 -0.245737 1.298736 48 1 0 5.242215 0.677327 -2.394708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456790 0.000000 3 F 8.782322 4.697062 0.000000 4 O 4.675983 4.289022 6.323620 0.000000 5 N 5.154493 3.637725 6.244921 2.955114 0.000000 6 N 2.575991 5.337412 8.755626 3.149372 4.799817 7 N 6.022256 4.779606 6.616092 2.808094 1.362172 8 N 7.240984 5.012404 6.468369 4.820335 2.199183 9 N 9.388818 12.859607 15.849433 9.564870 11.040326 10 C 3.913801 2.906681 5.694415 1.413331 2.498275 11 C 2.854712 3.113051 6.392176 2.404645 3.867660 12 C 3.742599 2.970712 6.415237 2.419867 1.457262 13 C 5.059723 2.382016 4.151943 2.432304 2.947871 14 C 3.923186 4.132557 6.421315 2.827400 5.063386 15 C 1.768821 4.156166 7.866558 3.052104 4.329679 16 C 5.260208 1.363207 3.601205 3.752060 3.504212 17 C 6.303174 3.629674 3.624702 2.761941 3.702539 18 C 2.554497 6.268140 10.020183 4.439036 5.669248 19 C 6.560130 2.344200 2.353160 4.886997 4.550607 20 C 7.441383 4.124170 2.363512 4.154151 4.705029 21 C 6.039104 3.844749 6.155621 4.231904 1.348586 22 C 1.725636 6.024750 10.191976 5.195108 5.920981 23 C 7.526597 3.603446 1.347132 5.014446 5.039104 24 C 4.000736 7.643598 11.181108 5.223330 6.599650 25 C 7.163103 5.416846 6.703109 4.055696 2.099766 26 C 4.730097 8.738214 12.488251 6.598055 7.737960 27 C 4.997698 8.066674 11.124216 4.925305 6.651005 28 C 6.107489 10.011808 13.594632 7.514417 8.741939 29 C 6.318580 9.429597 12.348309 6.091975 7.792704 30 C 6.798822 10.330952 13.539019 7.304078 8.773757 31 C 8.227250 11.722207 14.801622 8.527422 10.004248 32 H 2.781523 2.357257 6.084440 3.314280 4.138958 33 H 3.353400 3.895730 7.470205 2.605506 2.077643 34 H 3.474837 2.309079 6.371178 3.366054 2.063571 35 H 4.395840 4.985809 6.982828 2.538013 5.222398 36 H 4.792947 3.953861 5.492020 3.111178 5.218814 37 H 3.807462 4.640764 7.104748 3.857893 5.974234 38 H 5.275810 4.629387 6.440210 0.978115 2.462886 39 H 6.518949 4.506066 4.508936 2.339143 3.896356 40 H 6.953675 2.578642 2.616020 5.858771 5.248762 41 H 8.398199 5.207732 2.602857 4.774688 5.501561 42 H 5.941071 3.465143 6.165491 4.903188 2.137089 43 H 2.458093 6.836961 11.150977 6.242794 6.754365 44 H 8.098855 6.421964 7.213092 4.654685 3.141257 45 H 4.460918 8.716093 12.724163 7.101899 8.001412 46 H 4.925273 7.446887 10.203337 3.988893 5.987584 47 H 6.807318 10.870179 14.587109 8.555739 9.652847 48 H 7.140727 9.903902 12.468332 6.235654 8.082690 6 7 8 9 10 6 N 0.000000 7 N 5.091745 0.000000 8 N 6.958485 2.263729 0.000000 9 N 7.633119 10.636005 12.609155 0.000000 10 C 3.240344 3.009872 4.531672 10.396470 0.000000 11 C 2.504093 4.492900 5.982486 10.076083 1.572650 12 C 3.566832 2.446078 3.625698 10.404435 1.555422 13 C 4.692840 3.473830 4.458330 11.855005 1.542541 14 C 3.050335 5.429892 7.079696 10.143431 2.570082 15 C 1.298188 4.924775 6.526887 8.894939 2.576673 16 C 5.537677 4.356901 4.733698 12.950621 2.585623 17 C 5.532577 3.771283 4.795257 12.265837 2.559819 18 C 1.384326 6.011294 7.768306 6.884030 4.467477 19 C 6.873732 5.288470 5.297003 14.257188 3.879815 20 C 6.870148 4.803044 5.349031 13.627840 3.857595 21 C 6.049175 2.209451 1.325953 12.216871 3.629098 22 C 2.320152 6.531636 7.994333 7.797395 4.856353 23 C 7.426512 5.450121 5.562612 14.542758 4.347283 24 C 2.461854 6.697955 8.586359 5.409861 5.568135 25 C 6.401216 1.327375 1.358445 11.656821 4.163137 26 C 3.755618 7.885527 9.661310 4.843546 6.865126 27 C 2.838363 6.470759 8.541930 4.846795 5.614804 28 C 4.892294 8.726529 10.567440 3.518437 7.959802 29 C 4.226448 7.467517 9.551052 3.521231 6.906161 30 C 5.089082 8.546551 10.523889 2.596355 7.985770 31 C 6.487334 9.668732 11.648787 1.163974 9.303157 32 H 3.334686 5.010340 6.143797 10.966629 2.150728 33 H 2.933418 2.742980 4.174079 9.418709 2.165320 34 H 4.046154 3.318161 3.932635 11.087777 2.198698 35 H 2.826091 5.329408 7.218927 9.362320 2.845350 36 H 4.087041 5.565253 7.048681 11.108703 2.785549 37 H 3.283125 6.432124 8.037382 10.194780 3.518429 38 H 3.789768 1.955416 4.093765 9.699316 1.947350 39 H 5.312388 3.618583 5.027393 11.573472 2.720144 40 H 7.600356 6.118881 5.845950 15.090358 4.741304 41 H 7.617428 5.381720 5.940484 14.049271 4.727911 42 H 6.399867 3.239093 2.152548 12.829323 4.033072 43 H 3.362973 7.398546 8.745072 7.767817 5.878874 44 H 7.109266 2.106043 2.152883 11.809889 5.000847 45 H 4.118545 8.315341 9.935063 5.643988 7.165182 46 H 2.455739 5.719235 7.877011 5.665591 4.825356 47 H 5.858929 9.680438 11.444217 3.498375 8.942082 48 H 4.854333 7.585610 9.730571 3.503389 7.224027 11 12 13 14 15 11 C 0.000000 12 C 2.562003 0.000000 13 C 2.541459 2.545973 0.000000 14 C 1.539754 3.927616 3.098585 0.000000 15 C 1.511939 2.923348 3.896609 2.497628 0.000000 16 C 3.176951 3.117235 1.397957 3.856914 4.507901 17 C 3.586143 3.662207 1.400484 3.651761 4.947038 18 C 3.693085 4.459824 5.944449 4.303222 2.231782 19 C 4.458047 4.424020 2.457947 4.878235 5.847207 20 C 4.761871 4.829607 2.447158 4.710135 6.199231 21 C 4.941186 2.548296 3.663553 6.170829 5.464718 22 C 3.934245 4.625441 6.235978 4.770329 2.452557 23 C 5.091414 5.112206 2.804819 5.213977 6.554190 24 C 4.957884 5.564261 7.076607 5.359933 3.595839 25 C 5.686815 3.495997 4.290512 6.627185 6.184621 26 C 6.194291 6.715564 8.378828 6.635335 4.748905 27 C 5.234090 5.791365 7.081540 5.411174 4.130448 28 C 7.386195 7.833954 9.480208 7.714207 5.997372 29 C 6.598602 7.054998 8.351096 6.685923 5.518965 30 C 7.568438 7.990291 9.476313 7.744281 6.327915 31 C 8.945435 9.309906 10.775938 9.054140 7.741589 32 H 1.093656 2.838105 2.639281 2.157241 2.111465 33 H 2.804618 1.091939 3.479509 4.159049 2.587070 34 H 2.781283 1.089325 2.839872 4.260595 3.137692 35 H 2.172734 4.201382 3.570655 1.090453 2.756875 36 H 2.180760 4.267735 2.729250 1.092728 3.453184 37 H 2.171490 4.724831 4.038339 1.093365 2.723319 38 H 3.236656 2.422335 2.762192 3.796336 3.771586 39 H 3.773994 3.895145 2.132935 3.656695 4.977851 40 H 5.167542 5.105759 3.433306 5.655341 6.483122 41 H 5.645240 5.738378 3.432404 5.413878 7.059165 42 H 5.129853 2.887545 3.960587 6.446316 5.647448 43 H 4.968850 5.511434 7.240072 5.807361 3.512412 44 H 6.537503 4.479832 5.093885 7.347160 7.024493 45 H 6.383783 6.908236 8.652174 6.938315 4.881782 46 H 4.577516 5.180308 6.231221 4.654905 3.718425 47 H 8.327146 8.742557 10.466438 8.687427 6.895545 48 H 7.058140 7.473726 8.593482 7.016533 6.146753 16 17 18 19 20 16 C 0.000000 17 C 2.375299 0.000000 18 C 6.670030 6.866390 0.000000 19 C 1.387565 2.790637 8.032146 0.000000 20 C 2.761288 1.394604 8.201358 2.429624 0.000000 21 C 3.801170 4.353327 6.837820 4.569516 5.044158 22 C 6.691994 7.346360 1.374754 8.042802 8.608776 23 C 2.371828 2.392574 8.690035 1.389889 1.388898 24 C 7.941714 7.844802 1.474383 9.298153 9.216143 25 C 4.952504 4.418569 7.271076 5.637694 5.160180 26 C 9.161281 9.208851 2.517989 10.530453 10.575966 27 C 8.134874 7.619554 2.489245 9.445128 8.997237 28 C 10.355320 10.202330 3.790245 11.718450 11.583997 29 C 9.456008 8.788317 3.771485 10.750022 10.156968 30 C 10.496324 10.022367 4.287697 11.827061 11.402336 31 C 11.842643 11.240956 5.720061 13.159660 12.612252 32 H 2.750849 3.857293 4.323192 3.978686 4.824006 33 H 4.149835 4.513345 3.628616 5.486167 5.771498 34 H 2.902059 4.139948 4.791364 4.181640 5.135440 35 H 4.588855 3.870723 4.121291 5.613195 5.026529 36 H 3.401937 3.024665 5.370258 4.186722 3.872422 37 H 4.571256 4.651641 4.315427 5.534713 5.599908 38 H 4.050634 2.940553 4.957674 5.114199 4.264829 39 H 3.355167 1.083172 6.667000 3.873746 2.151343 40 H 2.155752 3.873549 8.676396 1.082967 3.415443 41 H 3.845014 2.168447 8.975789 3.404313 1.083825 42 H 3.722113 4.831455 7.109724 4.415503 5.399634 43 H 7.612616 8.387774 2.218430 8.951286 9.636033 44 H 5.844072 4.979632 7.978688 6.428450 5.631707 45 H 9.289907 9.603746 2.749838 10.659331 10.943293 46 H 7.368925 6.657068 2.675480 8.636178 8.024914 47 H 11.288704 11.233771 4.665544 12.659698 12.613560 48 H 9.789968 8.864988 4.638581 11.031222 10.202786 21 22 23 24 25 21 C 0.000000 22 C 6.926294 0.000000 23 C 5.117227 8.889599 0.000000 24 C 7.804517 2.546420 9.844816 0.000000 25 C 2.096058 7.722101 5.704859 7.932188 0.000000 26 C 8.867802 3.040613 11.151462 1.406465 9.067176 27 C 7.927741 3.785681 9.801807 1.406135 7.694688 28 C 9.886825 4.426583 12.256641 2.431520 9.868815 29 C 9.050324 4.970743 11.037936 2.431239 8.619808 30 C 9.976994 5.237635 12.213580 2.813509 9.671809 31 C 11.193569 6.646436 13.486205 4.245888 10.734494 32 H 4.986691 4.229965 4.847709 5.704639 6.082870 33 H 3.212622 3.870952 6.152623 4.633449 3.882064 34 H 2.658114 4.642272 5.125974 6.040412 4.151312 35 H 6.442209 4.883852 5.769270 4.927591 6.570992 36 H 6.205849 5.795650 4.359666 6.423938 6.645496 37 H 7.051583 4.633177 5.967315 5.385005 7.643657 38 H 3.710204 5.717988 5.167707 5.629436 3.182271 39 H 4.734551 7.337404 3.378688 7.476798 4.359522 40 H 5.075687 8.535381 2.164657 10.006666 6.379309 41 H 5.830231 9.484844 2.145794 9.896182 5.632822 42 H 1.080847 6.991205 5.197196 8.194284 3.154963 43 H 7.672624 1.079820 9.861411 2.953516 8.536338 44 H 3.140451 8.543146 6.307116 8.497580 1.081038 45 H 9.049145 2.744239 11.397000 2.166585 9.476163 46 H 7.306723 4.047714 8.895610 2.148707 6.966297 47 H 10.750475 5.087309 13.247857 3.414331 10.792375 48 H 9.352021 5.911526 11.188064 3.414061 8.689355 26 27 28 29 30 26 C 0.000000 27 C 2.418385 0.000000 28 C 1.387722 2.793848 0.000000 29 C 2.792619 1.388779 2.429271 0.000000 30 C 2.419025 2.419689 1.406117 1.404978 0.000000 31 C 3.728332 3.730387 2.459769 2.460971 1.432381 32 H 6.832246 6.153982 8.101023 7.535879 8.417287 33 H 5.734973 4.909118 6.824878 6.144926 7.009282 34 H 7.084274 6.475856 8.294720 7.780099 8.610360 35 H 6.261902 4.726184 7.206212 5.914613 7.064922 36 H 7.716986 6.398959 8.779915 7.642326 8.755321 37 H 6.539876 5.592631 7.644939 6.848751 7.787702 38 H 6.966466 5.253609 7.810211 6.323235 7.537346 39 H 8.870165 7.072308 9.756061 8.148610 9.442221 40 H 11.179769 10.263074 12.416860 11.595436 12.615964 41 H 11.280697 9.549005 12.217217 10.632113 11.929426 42 H 9.189492 8.481187 10.290139 9.661014 10.512585 43 H 2.932132 4.329496 4.271324 5.333044 5.317296 44 H 9.629707 8.109166 10.317785 8.909481 9.993333 45 H 1.084767 3.407889 2.133118 3.877281 3.394988 46 H 3.396439 1.083391 3.877172 2.150108 3.404905 47 H 2.149582 3.878345 1.084508 3.411428 2.160153 48 H 3.877216 2.150250 3.411530 1.084606 2.158931 31 32 33 34 35 31 C 0.000000 32 H 9.820547 0.000000 33 H 8.324562 3.271067 0.000000 34 H 9.969578 2.631821 1.779493 0.000000 35 H 8.310285 3.063926 4.263005 4.761351 0.000000 36 H 10.038538 2.504634 4.730709 4.559418 1.776007 37 H 9.102555 2.483450 4.864444 4.903028 1.774359 38 H 8.700449 4.050689 2.602277 3.473022 3.491956 39 H 10.591984 4.314086 4.552911 4.598713 3.559126 40 H 13.975400 4.506207 6.160868 4.660374 6.484389 41 H 13.077290 5.801470 6.627368 6.136364 5.586225 42 H 11.776224 4.948300 3.598577 2.560290 6.874061 43 H 6.655796 5.164405 4.721792 5.432984 5.936642 44 H 10.956489 7.016546 4.777148 5.203757 7.172865 45 H 4.590959 6.867622 5.950312 7.114960 6.723724 46 H 4.608224 5.582826 4.414162 5.964569 3.873160 47 H 2.679496 8.980711 7.717416 9.137814 8.224040 48 H 2.681511 8.061597 6.626382 8.295730 6.132067 36 37 38 39 40 36 H 0.000000 37 H 1.772217 0.000000 38 H 4.003161 4.830449 0.000000 39 H 3.164141 4.713297 2.454528 0.000000 40 H 4.993304 6.183510 6.090071 4.956621 0.000000 41 H 4.534976 6.302232 4.815450 2.503456 4.302638 42 H 6.468072 7.226614 4.537195 5.389034 4.704229 43 H 6.827757 5.588475 6.718321 8.400565 9.375314 44 H 7.335466 8.394521 3.710111 4.758436 7.204645 45 H 8.025035 6.746446 7.501785 9.376382 11.219517 46 H 5.570898 4.984110 4.335788 6.053351 9.507251 47 H 9.764516 8.556748 8.842994 10.814043 13.319942 48 H 7.889141 7.264784 6.397587 8.118912 11.935142 41 42 43 44 45 41 H 0.000000 42 H 6.274447 0.000000 43 H 10.531127 7.666050 0.000000 44 H 5.920565 4.170261 9.358806 0.000000 45 H 11.718166 9.248062 2.271663 10.121003 0.000000 46 H 8.530814 7.924976 4.798247 7.357265 4.300274 47 H 13.268172 11.106507 4.721923 11.247598 2.456601 48 H 10.575112 10.053506 6.354004 8.858303 4.961853 46 47 48 46 H 0.000000 47 H 4.961677 0.000000 48 H 2.482912 4.306612 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694248 0.0623798 0.0590893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6487015916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000005 -0.000015 -0.000006 Rot= 1.000000 -0.000009 -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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2460 938. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1628 725. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342036 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 -0.000003166 0.000000013 -0.000006453 2 9 0.000001977 -0.000001291 0.000000680 3 9 -0.000002829 -0.000000632 -0.000000593 4 8 -0.000000426 0.000003085 -0.000002267 5 7 0.000002169 0.000008239 0.000015435 6 7 -0.000002717 -0.000001734 0.000008258 7 7 0.000004865 0.000002326 -0.000001688 8 7 0.000011813 0.000001162 0.000004203 9 7 -0.000008042 -0.000001800 0.000003497 10 6 -0.000003359 -0.000006584 0.000009087 11 6 0.000000920 0.000005028 -0.000005842 12 6 -0.000001651 -0.000001214 -0.000007431 13 6 0.000000549 0.000000595 -0.000009566 14 6 -0.000000276 -0.000000921 -0.000002314 15 6 0.000004300 -0.000000732 0.000002591 16 6 0.000001887 -0.000000878 0.000004102 17 6 0.000002001 0.000000956 0.000001832 18 6 0.000000234 0.000002772 -0.000000948 19 6 -0.000005683 -0.000000699 -0.000004218 20 6 -0.000005285 -0.000001260 0.000001572 21 6 -0.000006844 -0.000010338 -0.000011506 22 6 0.000000892 -0.000002769 -0.000000504 23 6 0.000008061 0.000001514 0.000001254 24 6 0.000002404 -0.000000588 -0.000001426 25 6 -0.000009528 -0.000005297 -0.000000739 26 6 0.000001759 0.000004182 -0.000006261 27 6 -0.000000949 -0.000000916 -0.000000886 28 6 -0.000010255 -0.000001758 -0.000001988 29 6 0.000002399 -0.000001470 0.000007379 30 6 -0.000000770 0.000000935 -0.000001198 31 6 0.000011968 0.000005706 -0.000005335 32 1 0.000000854 -0.000002201 0.000003377 33 1 0.000000528 -0.000000589 -0.000002068 34 1 -0.000001888 -0.000000367 0.000002782 35 1 -0.000000323 0.000001688 0.000001071 36 1 -0.000000790 0.000000086 -0.000001916 37 1 0.000000062 -0.000000939 -0.000001493 38 1 0.000001297 0.000001496 -0.000000261 39 1 0.000001806 0.000001055 0.000001123 40 1 0.000001312 -0.000000760 0.000000221 41 1 0.000000224 0.000000576 0.000000595 42 1 -0.000001393 0.000002188 0.000003901 43 1 0.000002030 -0.000001323 -0.000000921 44 1 -0.000000925 0.000001552 0.000002144 45 1 -0.000000058 -0.000000827 0.000003744 46 1 -0.000000917 0.000000799 -0.000000087 47 1 0.000001759 0.000000239 0.000000527 48 1 0.000000005 0.000001694 -0.000001469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015435 RMS 0.000003994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009101 RMS 0.000001964 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= -8.43D-09 DEPred=-6.77D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.21D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00142 0.00243 0.00373 0.00418 0.00632 Eigenvalues --- 0.00701 0.00951 0.01178 0.01441 0.01539 Eigenvalues --- 0.01594 0.01738 0.01860 0.01908 0.01994 Eigenvalues --- 0.02017 0.02082 0.02088 0.02106 0.02118 Eigenvalues --- 0.02128 0.02130 0.02140 0.02161 0.02167 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02343 0.02428 0.02463 0.02802 0.02814 Eigenvalues --- 0.03766 0.04344 0.04826 0.05029 0.05312 Eigenvalues --- 0.05535 0.05624 0.05802 0.05891 0.06417 Eigenvalues --- 0.07100 0.08085 0.08230 0.09424 0.12899 Eigenvalues --- 0.14698 0.15844 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16058 0.16100 0.16191 0.16459 0.17099 Eigenvalues --- 0.18003 0.18973 0.20357 0.21932 0.22283 Eigenvalues --- 0.22643 0.23387 0.23441 0.23805 0.24089 Eigenvalues --- 0.24303 0.24676 0.24882 0.24978 0.25001 Eigenvalues --- 0.25080 0.25393 0.25766 0.25807 0.26170 Eigenvalues --- 0.27023 0.27240 0.28413 0.28975 0.29820 Eigenvalues --- 0.30915 0.32369 0.32465 0.33801 0.34422 Eigenvalues --- 0.34525 0.34620 0.34634 0.34824 0.35187 Eigenvalues --- 0.35263 0.35431 0.35438 0.35528 0.35609 Eigenvalues --- 0.35626 0.35664 0.35800 0.35955 0.36057 Eigenvalues --- 0.36409 0.40877 0.40986 0.41154 0.41912 Eigenvalues --- 0.42432 0.42914 0.43862 0.44983 0.45530 Eigenvalues --- 0.46077 0.46332 0.46653 0.46960 0.47029 Eigenvalues --- 0.47362 0.47860 0.48717 0.48827 0.51543 Eigenvalues --- 0.51922 0.52829 0.54319 0.55527 0.59200 Eigenvalues --- 0.61477 0.65095 1.26746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.48956198D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.77626 -1.77626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058275 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34259 -0.00000 0.00009 -0.00002 0.00007 3.34265 R2 3.26098 0.00000 -0.00002 0.00001 -0.00002 3.26096 R3 2.57609 0.00000 0.00002 -0.00000 0.00001 2.57610 R4 2.54571 0.00000 -0.00000 0.00000 0.00000 2.54571 R5 2.67081 0.00000 -0.00004 0.00001 -0.00002 2.67078 R6 1.84837 0.00000 -0.00001 0.00001 -0.00001 1.84836 R7 2.57413 0.00000 -0.00002 0.00000 -0.00001 2.57412 R8 2.75383 0.00000 -0.00002 0.00001 -0.00001 2.75382 R9 2.54846 -0.00000 0.00001 -0.00000 0.00000 2.54846 R10 2.45322 -0.00001 -0.00003 0.00000 -0.00002 2.45320 R11 2.61600 -0.00000 0.00004 -0.00001 0.00003 2.61602 R12 2.50837 -0.00000 -0.00001 0.00000 -0.00001 2.50837 R13 2.50569 -0.00000 -0.00000 -0.00000 -0.00000 2.50569 R14 2.56709 -0.00000 0.00003 -0.00001 0.00002 2.56711 R15 2.19959 -0.00001 0.00000 -0.00000 -0.00000 2.19959 R16 2.97188 -0.00000 0.00001 -0.00000 0.00001 2.97189 R17 2.93932 -0.00000 0.00001 -0.00000 0.00001 2.93933 R18 2.91498 -0.00000 0.00001 -0.00001 -0.00000 2.91498 R19 2.90971 0.00000 -0.00001 0.00000 -0.00001 2.90971 R20 2.85715 0.00000 -0.00002 0.00001 -0.00001 2.85714 R21 2.06671 0.00000 0.00000 -0.00000 0.00000 2.06671 R22 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06347 R23 2.05853 0.00000 -0.00000 0.00001 0.00000 2.05853 R24 2.64176 0.00000 -0.00004 0.00001 -0.00003 2.64173 R25 2.64653 -0.00000 0.00003 -0.00001 0.00002 2.64655 R26 2.06066 -0.00000 0.00000 -0.00000 0.00000 2.06066 R27 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00002 -0.00000 0.00002 2.62214 R30 2.63542 0.00000 -0.00002 0.00000 -0.00001 2.63541 R31 2.04690 0.00000 -0.00000 0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 -0.00001 0.00000 -0.00001 2.59790 R33 2.78618 0.00000 -0.00001 0.00000 -0.00001 2.78617 R34 2.62651 -0.00000 -0.00003 0.00001 -0.00002 2.62649 R35 2.04651 -0.00000 -0.00000 0.00000 -0.00000 2.04651 R36 2.62464 -0.00000 0.00002 -0.00001 0.00002 2.62465 R37 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 -0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 -0.00000 0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 -0.00001 0.00001 -0.00000 2.65721 R42 2.04287 0.00000 -0.00000 -0.00000 -0.00000 2.04287 R43 2.62242 -0.00000 0.00001 -0.00001 0.00000 2.62242 R44 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R45 2.62441 0.00000 0.00001 -0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 0.00000 2.04731 R47 2.65718 -0.00000 -0.00002 0.00001 -0.00001 2.65717 R48 2.04942 0.00000 -0.00001 0.00000 -0.00000 2.04942 R49 2.65502 -0.00000 0.00000 -0.00000 -0.00000 2.65502 R50 2.04961 0.00000 -0.00001 0.00000 -0.00000 2.04960 R51 2.70681 0.00000 0.00001 0.00000 0.00001 2.70682 A1 1.55581 0.00000 -0.00001 -0.00000 -0.00001 1.55580 A2 1.87872 0.00000 0.00003 0.00001 0.00004 1.87876 A3 2.09997 -0.00000 -0.00004 0.00001 -0.00003 2.09994 A4 1.90567 0.00000 0.00001 -0.00001 0.00000 1.90568 A5 2.27728 0.00000 0.00003 0.00000 0.00003 2.27730 A6 1.96462 0.00000 0.00003 -0.00000 0.00002 1.96465 A7 1.79148 -0.00000 0.00001 -0.00000 0.00000 1.79148 A8 1.79187 0.00000 0.00001 -0.00001 -0.00000 1.79187 A9 1.87030 0.00000 0.00001 -0.00000 0.00001 1.87031 A10 1.90421 -0.00000 0.00001 0.00001 0.00002 1.90424 A11 1.93157 0.00000 0.00002 -0.00001 0.00000 1.93157 A12 1.91944 0.00000 -0.00003 0.00002 -0.00001 1.91943 A13 1.90825 -0.00000 -0.00002 0.00000 -0.00002 1.90823 A14 1.92919 -0.00000 0.00001 -0.00002 -0.00000 1.92919 A15 1.94300 -0.00000 0.00002 -0.00002 -0.00000 1.94300 A16 1.97724 0.00000 -0.00002 0.00002 0.00000 1.97724 A17 1.85252 0.00000 -0.00001 0.00001 -0.00000 1.85252 A18 1.91732 0.00000 0.00000 0.00000 0.00001 1.91733 A19 1.89936 0.00000 -0.00001 0.00001 -0.00001 1.89935 A20 1.87046 -0.00000 0.00002 -0.00002 0.00000 1.87046 A21 1.95482 -0.00000 0.00002 -0.00001 0.00001 1.95483 A22 1.89065 -0.00000 -0.00003 0.00002 -0.00002 1.89063 A23 1.87404 -0.00000 0.00003 -0.00002 0.00001 1.87406 A24 1.89341 -0.00000 0.00000 0.00000 0.00000 1.89341 A25 1.94171 0.00000 0.00000 -0.00000 0.00000 1.94171 A26 1.90825 0.00000 -0.00002 0.00001 -0.00001 1.90824 A27 2.14753 -0.00001 0.00004 -0.00002 0.00002 2.14755 A28 2.10824 0.00000 -0.00002 0.00001 -0.00001 2.10823 A29 2.02740 0.00000 -0.00003 0.00001 -0.00001 2.02739 A30 1.92377 -0.00000 0.00002 -0.00001 0.00001 1.92378 A31 1.93251 0.00000 0.00001 -0.00000 0.00001 1.93252 A32 1.91907 0.00000 0.00001 -0.00000 0.00001 1.91908 A33 1.90027 0.00000 -0.00001 0.00000 -0.00001 1.90027 A34 1.89687 0.00000 -0.00003 0.00001 -0.00002 1.89685 A35 1.89062 -0.00000 -0.00000 0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 -0.00003 0.00001 -0.00002 1.97866 A37 2.10747 0.00000 -0.00003 0.00000 -0.00003 2.10744 A38 2.19655 -0.00000 0.00006 -0.00001 0.00005 2.19659 A39 2.08102 -0.00000 -0.00001 0.00000 -0.00001 2.08101 A40 2.04029 0.00000 -0.00002 0.00001 -0.00001 2.04028 A41 2.16187 -0.00000 0.00003 -0.00001 0.00002 2.16189 A42 2.13302 -0.00000 0.00001 -0.00001 -0.00000 2.13302 A43 2.05593 -0.00000 0.00001 -0.00000 0.00001 2.05593 A44 2.09421 0.00000 -0.00002 0.00001 -0.00001 2.09420 A45 1.99794 -0.00000 -0.00002 0.00000 -0.00002 1.99791 A46 2.07457 -0.00000 -0.00000 -0.00000 -0.00000 2.07457 A47 2.21067 0.00000 0.00002 0.00000 0.00003 2.21069 A48 2.04709 -0.00000 -0.00000 -0.00000 -0.00000 2.04708 A49 2.11233 -0.00000 -0.00002 0.00000 -0.00002 2.11231 A50 2.12377 0.00000 0.00002 0.00000 0.00002 2.12379 A51 2.06880 -0.00000 0.00001 -0.00000 0.00001 2.06880 A52 2.12176 -0.00000 -0.00000 0.00000 -0.00000 2.12175 A53 2.09263 0.00000 -0.00001 0.00000 -0.00000 2.09263 A54 1.93071 -0.00000 -0.00001 0.00001 -0.00000 1.93071 A55 2.14369 0.00000 -0.00003 0.00001 -0.00002 2.14366 A56 2.20877 -0.00000 0.00005 -0.00003 0.00002 2.20879 A57 1.92771 -0.00000 0.00003 -0.00000 0.00003 1.92773 A58 2.10528 0.00000 -0.00003 0.00001 -0.00003 2.10525 A59 2.25019 -0.00000 0.00000 -0.00000 0.00000 2.25019 A60 2.06942 -0.00000 0.00002 -0.00001 0.00001 2.06944 A61 2.08558 -0.00000 -0.00000 -0.00000 -0.00001 2.08557 A62 2.12818 0.00000 -0.00002 0.00001 -0.00001 2.12817 A63 2.12662 -0.00000 0.00002 -0.00001 0.00001 2.12664 A64 2.08665 0.00000 -0.00000 0.00000 0.00000 2.08666 A65 2.06991 -0.00000 -0.00002 0.00000 -0.00002 2.06989 A66 2.00501 -0.00000 -0.00001 0.00001 -0.00000 2.00501 A67 2.12276 0.00000 0.00002 -0.00000 0.00002 2.12277 A68 2.15541 -0.00000 -0.00001 -0.00001 -0.00001 2.15539 A69 2.11122 0.00000 0.00001 -0.00000 0.00000 2.11122 A70 2.09953 -0.00000 0.00001 0.00000 0.00002 2.09955 A71 2.07242 -0.00000 -0.00002 -0.00000 -0.00002 2.07240 A72 2.10989 -0.00000 0.00002 -0.00001 0.00001 2.10991 A73 2.07277 0.00000 -0.00001 0.00000 -0.00000 2.07277 A74 2.10052 0.00000 -0.00001 0.00000 -0.00001 2.10051 A75 2.09364 0.00000 0.00001 0.00000 0.00001 2.09365 A76 2.09969 -0.00000 -0.00001 -0.00000 -0.00001 2.09968 A77 2.08985 -0.00000 0.00000 0.00000 0.00000 2.08986 A78 2.09470 0.00000 -0.00001 0.00000 -0.00000 2.09469 A79 2.09909 -0.00000 0.00001 -0.00001 0.00000 2.09909 A80 2.08940 -0.00000 -0.00001 0.00000 -0.00000 2.08940 A81 2.08701 -0.00000 -0.00001 -0.00000 -0.00001 2.08700 A82 2.09654 0.00000 0.00001 0.00000 0.00001 2.09655 A83 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A84 3.14047 0.00000 0.00001 -0.00003 -0.00002 3.14045 A85 3.14112 0.00000 -0.00023 0.00030 0.00006 3.14118 D1 0.00626 -0.00000 -0.00001 0.00000 -0.00001 0.00625 D2 3.11636 -0.00000 0.00005 -0.00005 -0.00000 3.11636 D3 -0.00394 0.00000 -0.00001 0.00004 0.00002 -0.00392 D4 3.13364 0.00000 0.00009 0.00004 0.00013 3.13377 D5 -2.78380 -0.00000 0.00032 -0.00008 0.00024 -2.78355 D6 -0.70626 0.00000 0.00029 -0.00005 0.00025 -0.70602 D7 1.42010 0.00000 0.00033 -0.00007 0.00026 1.42036 D8 3.11880 -0.00000 -0.00001 -0.00000 -0.00001 3.11879 D9 -0.00044 0.00000 -0.00002 0.00003 0.00001 -0.00044 D10 -0.99623 0.00000 -0.00033 0.00013 -0.00020 -0.99643 D11 1.09132 -0.00000 -0.00034 0.00014 -0.00020 1.09112 D12 -3.13280 0.00000 -0.00037 0.00015 -0.00021 -3.13302 D13 2.11762 -0.00000 -0.00032 0.00010 -0.00022 2.11740 D14 -2.07801 -0.00000 -0.00033 0.00010 -0.00022 -2.07824 D15 -0.01896 -0.00000 -0.00035 0.00012 -0.00023 -0.01919 D16 -0.00434 -0.00000 0.00015 -0.00024 -0.00009 -0.00443 D17 -3.13990 0.00000 -0.00005 0.00003 -0.00002 -3.13992 D18 -3.12057 -0.00000 0.00014 -0.00021 -0.00007 -3.12065 D19 0.02705 0.00000 -0.00006 0.00006 0.00000 0.02705 D20 -0.00673 -0.00000 0.00004 -0.00004 -0.00001 -0.00673 D21 -3.11493 -0.00000 -0.00003 0.00001 -0.00001 -3.11494 D22 0.00365 0.00000 -0.00005 0.00008 0.00003 0.00368 D23 -3.13373 -0.00000 -0.00005 0.00001 -0.00004 -3.13377 D24 0.00514 0.00000 -0.00012 0.00020 0.00008 0.00522 D25 -3.14125 -0.00000 0.00005 -0.00009 -0.00004 -3.14129 D26 0.00694 0.00001 -0.00021 0.00033 0.00013 0.00707 D27 -3.14097 0.00000 -0.00000 0.00006 0.00005 -3.14091 D28 -0.00766 -0.00001 0.00020 -0.00034 -0.00013 -0.00780 D29 3.13882 -0.00000 0.00003 -0.00005 -0.00001 3.13881 D30 -0.90684 -0.00000 -0.00005 0.00003 -0.00002 -0.90686 D31 1.26436 0.00000 -0.00005 0.00003 -0.00001 1.26434 D32 -2.97101 -0.00000 -0.00004 0.00003 -0.00001 -2.97102 D33 -2.97452 0.00000 -0.00005 0.00000 -0.00005 -2.97457 D34 -0.80333 0.00000 -0.00005 0.00001 -0.00004 -0.80337 D35 1.24449 0.00000 -0.00004 0.00000 -0.00004 1.24445 D36 1.18742 -0.00000 -0.00004 0.00001 -0.00003 1.18739 D37 -2.92458 0.00000 -0.00004 0.00002 -0.00002 -2.92460 D38 -0.87676 -0.00000 -0.00002 0.00001 -0.00001 -0.87677 D39 1.15727 -0.00000 -0.00008 -0.00002 -0.00010 1.15717 D40 -0.92866 -0.00000 -0.00005 -0.00004 -0.00009 -0.92875 D41 -3.02835 -0.00000 -0.00003 -0.00005 -0.00008 -3.02843 D42 -3.07924 -0.00000 -0.00008 -0.00000 -0.00008 -3.07932 D43 1.11801 0.00000 -0.00005 -0.00002 -0.00007 1.11794 D44 -0.98167 -0.00000 -0.00003 -0.00003 -0.00006 -0.98174 D45 -0.97054 -0.00000 -0.00011 -0.00000 -0.00012 -0.97065 D46 -3.05647 0.00000 -0.00009 -0.00001 -0.00010 -3.05657 D47 1.12702 -0.00000 -0.00006 -0.00003 -0.00009 1.12693 D48 -3.09124 0.00000 -0.00013 0.00002 -0.00011 -3.09135 D49 0.05755 -0.00000 -0.00010 -0.00001 -0.00010 0.05744 D50 1.13573 0.00000 -0.00014 0.00003 -0.00011 1.13562 D51 -1.99867 0.00000 -0.00010 0.00000 -0.00010 -1.99877 D52 -0.97962 -0.00000 -0.00010 0.00001 -0.00008 -0.97970 D53 2.16917 -0.00000 -0.00006 -0.00001 -0.00008 2.16909 D54 1.12583 0.00000 -0.00011 0.00006 -0.00005 1.12578 D55 -0.97789 0.00000 -0.00011 0.00007 -0.00005 -0.97793 D56 -3.06651 0.00000 -0.00013 0.00007 -0.00006 -3.06656 D57 -1.07875 -0.00000 -0.00010 0.00005 -0.00005 -1.07880 D58 3.10072 -0.00000 -0.00011 0.00006 -0.00005 3.10067 D59 1.01210 -0.00000 -0.00012 0.00006 -0.00006 1.01204 D60 -3.12158 0.00000 -0.00012 0.00007 -0.00005 -3.12163 D61 1.05789 0.00000 -0.00013 0.00008 -0.00005 1.05784 D62 -1.03073 0.00000 -0.00014 0.00008 -0.00006 -1.03079 D63 1.96595 0.00000 0.00004 0.00005 0.00009 1.96604 D64 -1.21131 0.00000 0.00011 -0.00001 0.00010 -1.21121 D65 -2.13217 -0.00000 0.00005 0.00004 0.00009 -2.13207 D66 0.97376 -0.00000 0.00012 -0.00002 0.00010 0.97386 D67 -0.07135 0.00000 0.00005 0.00004 0.00009 -0.07126 D68 3.03458 -0.00000 0.00012 -0.00002 0.00010 3.03467 D69 0.00143 -0.00000 0.00006 -0.00004 0.00002 0.00145 D70 -3.13957 -0.00000 0.00004 -0.00002 0.00002 -3.13955 D71 3.13614 -0.00000 0.00003 -0.00001 0.00002 3.13615 D72 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00485 D73 3.13915 0.00000 -0.00005 0.00003 -0.00002 3.13913 D74 0.00559 -0.00000 -0.00006 0.00003 -0.00003 0.00556 D75 0.00427 0.00000 -0.00002 0.00000 -0.00001 0.00426 D76 -3.12928 -0.00000 -0.00003 0.00001 -0.00002 -3.12931 D77 -3.13908 0.00000 -0.00001 0.00000 -0.00001 -3.13909 D78 0.00274 0.00000 -0.00000 0.00000 -0.00000 0.00273 D79 0.00193 -0.00000 0.00001 -0.00001 -0.00000 0.00193 D80 -3.13944 -0.00000 0.00002 -0.00001 0.00001 -3.13943 D81 -0.00089 -0.00000 0.00001 -0.00001 0.00000 -0.00089 D82 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D83 3.13249 0.00000 0.00003 -0.00001 0.00002 3.13251 D84 -0.00825 0.00000 0.00002 -0.00000 0.00002 -0.00824 D85 0.00117 -0.00000 0.00004 -0.00007 -0.00003 0.00114 D86 -3.13599 -0.00000 -0.00008 -0.00007 -0.00015 -3.13614 D87 3.13817 0.00000 0.00004 0.00000 0.00004 3.13821 D88 0.00101 -0.00000 -0.00008 0.00000 -0.00008 0.00093 D89 -3.05341 -0.00000 -0.00087 -0.00016 -0.00103 -3.05444 D90 0.08915 -0.00000 -0.00084 -0.00018 -0.00102 0.08813 D91 0.09296 -0.00000 -0.00087 -0.00023 -0.00111 0.09186 D92 -3.04766 -0.00000 -0.00084 -0.00025 -0.00110 -3.04876 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 0.00000 -0.00002 0.00001 -0.00001 0.00182 D95 -0.00023 0.00000 -0.00001 -0.00000 -0.00001 -0.00024 D96 -3.13999 0.00000 -0.00003 0.00001 -0.00002 -3.14001 D97 3.14112 0.00000 -0.00001 0.00001 0.00000 3.14112 D98 -0.00231 -0.00000 0.00001 -0.00000 0.00001 -0.00231 D99 -0.00130 0.00000 -0.00000 0.00001 0.00000 -0.00130 D100 3.13845 0.00000 0.00002 -0.00001 0.00001 3.13845 D101 -3.13648 -0.00000 -0.00004 -0.00002 -0.00007 -3.13655 D102 0.01207 -0.00000 -0.00011 -0.00004 -0.00015 0.01192 D103 0.00415 -0.00000 -0.00007 -0.00000 -0.00007 0.00408 D104 -3.13049 -0.00000 -0.00014 -0.00002 -0.00016 -3.13064 D105 3.13723 0.00000 0.00003 0.00002 0.00006 3.13728 D106 -0.00235 0.00000 0.00004 0.00002 0.00006 -0.00229 D107 -0.00343 0.00000 0.00006 0.00000 0.00006 -0.00336 D108 3.14018 0.00000 0.00006 0.00000 0.00007 3.14025 D109 -0.00209 0.00000 0.00003 0.00001 0.00004 -0.00206 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00001 -3.14039 D111 3.13265 0.00000 0.00010 0.00002 0.00012 3.13277 D112 -0.00564 0.00000 0.00007 0.00001 0.00007 -0.00557 D113 0.00066 -0.00000 -0.00001 -0.00000 -0.00001 0.00064 D114 -3.13992 -0.00000 -0.00002 -0.00000 -0.00002 -3.13994 D115 3.14020 -0.00000 -0.00001 -0.00001 -0.00002 3.14019 D116 -0.00037 -0.00000 -0.00002 -0.00000 -0.00002 -0.00040 D117 -0.00076 -0.00000 0.00003 -0.00001 0.00002 -0.00074 D118 -3.14113 -0.00000 0.00001 -0.00001 -0.00001 -3.14114 D119 3.13756 0.00000 0.00006 0.00000 0.00006 3.13761 D120 -0.00282 0.00000 0.00003 0.00000 0.00004 -0.00278 D121 0.00147 -0.00000 -0.00003 0.00001 -0.00003 0.00144 D122 -3.14134 0.00000 -0.00001 0.00001 -0.00001 -3.14135 D123 -3.14113 -0.00000 -0.00003 0.00000 -0.00002 -3.14116 D124 -0.00076 0.00000 -0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003817 0.000006 NO RMS Displacement 0.000583 0.000004 NO Predicted change in Energy=-7.447817D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751887 -1.800331 2.574011 2 9 0 -3.572052 -1.088392 1.761994 3 9 0 -7.055579 -1.114913 -1.388690 4 8 0 -0.881459 0.248987 -1.298687 5 7 0 -2.097968 2.061207 0.693416 6 7 0 1.545470 -1.031287 0.247090 7 7 0 -1.781135 2.763253 -0.430078 8 7 0 -3.429200 3.811575 0.714202 9 7 0 8.644265 1.042771 -1.642352 10 6 0 -1.567126 -0.226719 -0.158059 11 6 0 -0.895875 -1.588370 0.252514 12 6 0 -1.418004 0.807811 0.993833 13 6 0 -3.056451 -0.467928 -0.479239 14 6 0 -0.813836 -2.555158 -0.943071 15 6 0 0.473759 -1.417468 0.869631 16 6 0 -3.985330 -0.883744 0.479156 17 6 0 -3.548914 -0.283793 -1.777299 18 6 0 2.657281 -1.002186 1.071361 19 6 0 -5.327697 -1.107981 0.208728 20 6 0 -4.888659 -0.496065 -2.101218 21 6 0 -3.082433 2.703460 1.354500 22 6 0 2.414592 -1.386734 2.368728 23 6 0 -5.757221 -0.904724 -1.097395 24 6 0 3.950225 -0.572971 0.507567 25 6 0 -2.610193 3.798099 -0.369515 26 6 0 5.138736 -0.617817 1.258282 27 6 0 4.007790 -0.102834 -0.816392 28 6 0 6.344897 -0.203618 0.711113 29 6 0 5.209927 0.313214 -1.373601 30 6 0 6.390374 0.267096 -0.613089 31 6 0 7.633517 0.694989 -1.181622 32 1 0 -1.542246 -2.027452 1.017694 33 1 0 -0.355875 1.018574 1.134513 34 1 0 -1.836202 0.425734 1.924293 35 1 0 -0.157336 -2.148037 -1.712715 36 1 0 -1.803890 -2.721391 -1.374601 37 1 0 -0.414850 -3.519350 -0.616583 38 1 0 -1.049537 1.210179 -1.366219 39 1 0 -2.849317 0.027019 -2.543600 40 1 0 -6.008211 -1.428069 0.987998 41 1 0 -5.258593 -0.350327 -3.109477 42 1 0 -3.502031 2.337076 2.280746 43 1 0 3.102628 -1.445826 3.198865 44 1 0 -2.616039 4.565104 -1.131297 45 1 0 5.127779 -0.985181 2.278892 46 1 0 3.094087 -0.068347 -1.397508 47 1 0 7.255132 -0.243837 1.299339 48 1 0 5.242512 0.675518 -2.395384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456756 0.000000 3 F 8.782330 4.697071 0.000000 4 O 4.676036 4.289013 6.323612 0.000000 5 N 5.154589 3.637960 6.245062 2.955083 0.000000 6 N 2.575998 5.337342 8.755615 3.149366 4.799726 7 N 6.022213 4.779930 6.616560 2.808101 1.362165 8 N 7.241123 5.012778 6.468621 4.820243 2.199181 9 N 9.388854 12.859620 15.849449 9.564916 11.040317 10 C 3.913857 2.906683 5.694423 1.413318 2.498281 11 C 2.854715 3.112945 6.392156 2.404644 3.867666 12 C 3.742699 2.970787 6.415258 2.419879 1.457258 13 C 5.059749 2.382004 4.151953 2.432293 2.947937 14 C 3.923151 4.132376 6.421233 2.827412 5.063389 15 C 1.768855 4.156102 7.866542 3.052096 4.329666 16 C 5.260206 1.363214 3.601211 3.752042 3.504394 17 C 6.303227 3.629670 3.624703 2.761927 3.702527 18 C 2.554510 6.268093 10.020190 4.439059 5.669182 19 C 6.560126 2.344208 2.353161 4.886992 4.550805 20 C 7.441414 4.124162 2.363516 4.154132 4.705059 21 C 6.039316 3.844986 6.155562 4.231799 1.348588 22 C 1.725628 6.024702 10.191968 5.195139 5.920994 23 C 7.526607 3.603443 1.347133 5.014441 5.039234 24 C 4.000746 7.643552 11.181109 5.223346 6.599551 25 C 7.163124 5.417222 6.703571 4.055624 2.099760 26 C 4.730108 8.738019 12.488189 6.597892 7.737320 27 C 4.997723 8.066808 11.124296 4.925560 6.651532 28 C 6.107507 10.011646 13.594572 7.514278 8.741380 29 C 6.318610 9.429719 12.348377 6.092185 7.793162 30 C 6.798853 10.330939 13.539024 7.304104 8.773697 31 C 8.227286 11.722205 14.801627 8.527453 10.004206 32 H 2.781502 2.357101 6.084427 3.314277 4.138975 33 H 3.353433 3.895745 7.470231 2.605565 2.077629 34 H 3.475011 2.309132 6.371134 3.366062 2.063578 35 H 4.395862 4.985653 6.982699 2.538010 5.222381 36 H 4.792899 3.953645 5.491922 3.111235 5.218852 37 H 3.807386 4.640594 7.104699 3.857894 5.974245 38 H 5.275767 4.629495 6.440426 0.978112 2.462835 39 H 6.519035 4.506066 4.508931 2.339133 3.896245 40 H 6.953627 2.578628 2.616045 5.858756 5.248983 41 H 8.398238 5.207724 2.602856 4.774666 5.501549 42 H 5.941377 3.465232 6.165119 4.903046 2.137080 43 H 2.458068 6.836936 11.150978 6.242861 6.754462 44 H 8.098827 6.422391 7.213761 4.654638 3.141254 45 H 4.460941 8.715784 12.724079 7.101632 8.000352 46 H 4.925305 7.447170 10.203484 3.989415 5.988689 47 H 6.807324 10.869923 14.587005 8.555509 9.651987 48 H 7.140758 9.904125 12.468444 6.236000 8.083531 6 7 8 9 10 6 N 0.000000 7 N 5.091501 0.000000 8 N 6.958365 2.263730 0.000000 9 N 7.633125 10.635724 12.609052 0.000000 10 C 3.240328 3.009938 4.531664 10.396502 0.000000 11 C 2.504104 4.492910 5.982499 10.076096 1.572654 12 C 3.566803 2.446046 3.625700 10.404515 1.555424 13 C 4.692824 3.474101 4.458406 11.855033 1.542539 14 C 3.050408 5.429947 7.079686 10.143459 2.570081 15 C 1.298175 4.924654 6.526878 8.894943 2.576672 16 C 5.537632 4.357266 4.733977 12.950634 2.585620 17 C 5.532598 3.771543 4.795200 12.265872 2.559820 18 C 1.384340 6.011023 7.768212 6.884044 4.467487 19 C 6.873701 5.288916 5.297341 14.257207 3.879826 20 C 6.870155 4.803392 5.349053 13.627862 3.857590 21 C 6.049146 2.209450 1.325952 12.216974 3.629041 22 C 2.320143 6.531450 7.994359 7.797441 4.856374 23 C 7.426503 5.450562 5.562826 14.542782 4.347290 24 C 2.461859 6.697616 8.586201 5.409879 5.568133 25 C 6.400992 1.327370 1.358454 11.656534 4.163156 26 C 3.755666 7.884592 9.660489 4.843549 6.864951 27 C 2.838316 6.471116 8.542490 4.846806 5.615019 28 C 4.892326 8.725654 10.566682 3.518434 7.959655 29 C 4.226413 7.467789 9.551543 3.521244 6.906339 30 C 5.089087 8.546219 10.523739 2.596358 7.985782 31 C 6.487339 9.668413 11.648647 1.163974 9.303175 32 H 3.334691 5.010386 6.143853 10.966637 2.150733 33 H 2.933353 2.742849 4.174068 9.418815 2.165324 34 H 4.046186 3.318146 3.932669 11.087916 2.198701 35 H 2.826219 5.329414 7.218864 9.362393 2.845334 36 H 4.087119 5.565425 7.048714 11.108760 2.785573 37 H 3.283175 6.432155 8.037397 10.194739 3.518437 38 H 3.789591 1.955411 4.093679 9.699180 1.947364 39 H 5.312449 3.618697 5.027167 11.573523 2.720148 40 H 7.600294 6.119337 5.846377 15.090356 4.741299 41 H 7.617448 5.382032 5.940422 14.049293 4.727903 42 H 6.399913 3.239087 2.152560 12.829592 4.032948 43 H 3.362969 7.398426 8.745204 7.767898 5.878925 44 H 7.108987 2.106048 2.152883 11.809422 5.000898 45 H 4.118651 8.313986 9.933731 5.643972 7.164897 46 H 2.455640 5.720285 7.878222 5.665599 4.825787 47 H 5.858972 9.679235 11.443064 3.498371 8.941842 48 H 4.854273 7.586348 9.731545 3.503407 7.224322 11 12 13 14 15 11 C 0.000000 12 C 2.562003 0.000000 13 C 2.541444 2.545969 0.000000 14 C 1.539750 3.927617 3.098546 0.000000 15 C 1.511932 2.923364 3.896595 2.497624 0.000000 16 C 3.176884 3.117276 1.397941 3.856776 4.507860 17 C 3.586179 3.662178 1.400495 3.651806 4.947055 18 C 3.693108 4.459827 5.944453 4.303291 2.231799 19 C 4.457996 4.424065 2.457951 4.878104 5.847175 20 C 4.761881 4.829584 2.447161 4.710133 6.199230 21 C 4.941175 2.548310 3.663465 6.170771 5.464763 22 C 3.934236 4.625490 6.235978 4.770322 2.452564 23 C 5.091395 5.112222 2.804829 5.213904 6.554174 24 C 4.957900 5.564252 7.076604 5.360008 3.595842 25 C 5.686815 3.495977 4.290708 6.627197 6.184528 26 C 6.194358 6.715146 8.378694 6.635688 4.748947 27 C 5.234053 5.791842 7.081699 5.410916 4.130413 28 C 7.386247 7.833617 9.480092 7.714501 5.997402 29 C 6.598568 7.055412 8.351232 6.685704 5.518935 30 C 7.568452 7.990328 9.476322 7.744330 6.327919 31 C 8.945447 9.309961 10.775952 9.054178 7.741593 32 H 1.093658 2.838084 2.639268 2.157232 2.111463 33 H 2.804582 1.091939 3.479511 4.159043 2.587035 34 H 2.781308 1.089325 2.839825 4.260601 3.137773 35 H 2.172738 4.201396 3.570587 1.090455 2.756905 36 H 2.180763 4.267746 2.729226 1.092730 3.453183 37 H 2.171496 4.724837 4.038328 1.093367 2.723300 38 H 3.236633 2.422295 2.762333 3.796363 3.771470 39 H 3.774079 3.895090 2.132948 3.656845 4.977904 40 H 5.167456 5.105800 3.433299 5.655164 6.483059 41 H 5.645266 5.738341 3.432406 5.413913 7.059174 42 H 5.129805 2.887553 3.960316 6.446188 5.647543 43 H 4.968836 5.511548 7.240095 5.807317 3.512419 44 H 6.537518 4.479812 5.094169 7.347209 7.024367 45 H 6.383922 6.907494 8.651962 6.938923 4.881884 46 H 4.577427 5.181228 6.231532 4.654310 3.718356 47 H 8.327217 8.742002 10.466246 8.687857 6.895585 48 H 7.058070 7.474407 8.593710 7.016112 6.146700 16 17 18 19 20 16 C 0.000000 17 C 2.375287 0.000000 18 C 6.670009 6.866427 0.000000 19 C 1.387575 2.790637 8.032136 0.000000 20 C 2.761274 1.394597 8.201381 2.429619 0.000000 21 C 3.801247 4.353096 6.837858 4.569583 5.043947 22 C 6.691971 7.346389 1.374749 8.042782 8.608786 23 C 2.371824 2.392580 8.690043 1.389878 1.388907 24 C 7.941688 7.844828 1.474378 9.298138 9.216157 25 C 4.952868 4.418699 7.270843 5.638157 5.160432 26 C 9.161131 9.208777 2.517994 10.530338 10.575902 27 C 8.135000 7.619703 2.489241 9.445237 8.997345 28 C 10.355190 10.202261 3.790251 11.718349 11.583934 29 C 9.456118 8.788441 3.771488 10.750120 10.157057 30 C 10.496317 10.022391 4.287707 11.827063 11.402348 31 C 11.842643 11.240980 5.720075 13.159667 12.612263 32 H 2.750772 3.857337 4.323203 3.978629 4.824027 33 H 4.149849 4.513348 3.628577 5.486195 5.771501 34 H 2.902052 4.139879 4.791434 4.181625 5.135363 35 H 4.588711 3.870708 4.121423 5.613046 5.026467 36 H 3.401770 3.024757 5.370330 4.186554 3.872447 37 H 4.571148 4.651715 4.315467 5.534610 5.599943 38 H 4.050778 2.940719 4.957506 5.114389 4.265015 39 H 3.355156 1.083171 6.667071 3.873745 2.151333 40 H 2.155750 3.873547 8.676352 1.082967 3.415447 41 H 3.844999 2.168438 8.975822 3.404306 1.083824 42 H 3.721960 4.831033 7.109881 4.415284 5.399170 43 H 7.612614 8.387821 2.218427 8.951281 9.636057 44 H 5.844524 4.979897 7.978367 6.429047 5.632138 45 H 9.289676 9.603626 2.749869 10.659157 10.943200 46 H 7.369184 6.657336 2.675476 8.636392 8.025110 47 H 11.288497 11.233642 4.665544 12.659532 12.613449 48 H 9.790165 8.865184 4.638581 11.031390 10.202929 21 22 23 24 25 21 C 0.000000 22 C 6.926444 0.000000 23 C 5.117154 8.889593 0.000000 24 C 7.804522 2.546429 9.844819 0.000000 25 C 2.096061 7.721978 5.705273 7.931873 0.000000 26 C 8.867229 3.040606 11.151385 1.406464 9.066197 27 C 7.928387 3.785719 9.801909 1.406133 7.695108 28 C 9.886334 4.426596 12.256570 2.431524 9.867884 29 C 9.050913 4.970790 11.038025 2.431249 8.620144 30 C 9.977041 5.237675 12.213590 2.813523 9.671480 31 C 11.193634 6.646483 13.486217 4.245907 10.734170 32 H 4.986696 4.229938 4.847693 5.704645 6.082919 33 H 3.212686 3.870953 6.152644 4.633419 3.881986 34 H 2.658156 4.642392 5.125925 6.040468 4.151321 35 H 6.442128 4.883910 5.769155 4.927732 6.570939 36 H 6.205776 5.795637 4.359581 6.424025 6.645605 37 H 7.051562 4.633127 5.967275 5.385047 7.643666 38 H 3.710103 5.717865 5.167917 5.629238 3.182200 39 H 4.734223 7.337466 3.378692 7.476857 4.359458 40 H 5.075828 8.535322 2.164659 10.006620 6.379827 41 H 5.829955 9.484863 2.145800 9.896206 5.633014 42 H 1.080848 6.991490 5.196824 8.194428 3.154972 43 H 7.672889 1.079820 9.861417 2.953537 8.536299 44 H 3.140450 8.542939 6.307709 8.497147 1.081038 45 H 9.048102 2.744212 11.396885 2.166597 9.474705 46 H 7.307931 4.047764 8.895799 2.148704 6.967423 47 H 10.749644 5.087302 13.247733 3.414329 10.791059 48 H 9.353014 5.911580 11.188210 3.414067 8.690203 26 27 28 29 30 26 C 0.000000 27 C 2.418370 0.000000 28 C 1.387725 2.793832 0.000000 29 C 2.792614 1.388781 2.429260 0.000000 30 C 2.419029 2.419688 1.406112 1.404977 0.000000 31 C 3.728341 3.730391 2.459773 2.460975 1.432385 32 H 6.832311 6.153936 8.101073 7.535838 8.417296 33 H 5.734443 4.909700 6.824468 6.145431 7.009330 34 H 7.083948 6.476340 8.294472 7.780533 8.610461 35 H 6.262330 4.725942 7.206577 5.914412 7.065024 36 H 7.717327 6.398754 8.780211 7.642150 8.755394 37 H 6.540361 5.592159 7.645327 6.848338 7.787699 38 H 6.965938 5.253844 7.809724 6.323409 7.537168 39 H 8.870124 7.072484 9.756020 8.148756 9.442267 40 H 11.179623 10.263154 12.416731 11.595509 12.615941 41 H 11.280660 9.549101 12.217177 10.632190 11.929442 42 H 9.189106 8.481912 10.289843 9.661702 10.512792 43 H 2.932098 4.329576 4.271335 5.333140 5.317365 44 H 9.628566 8.109496 10.316664 8.909715 9.992842 45 H 1.084768 3.407887 2.133108 3.877278 3.394982 46 H 3.396428 1.083392 3.877157 2.150102 3.404900 47 H 2.149577 3.878328 1.084507 3.411419 2.160149 48 H 3.877210 2.150253 3.411518 1.084604 2.158928 31 32 33 34 35 31 C 0.000000 32 H 9.820556 0.000000 33 H 8.324636 3.270993 0.000000 34 H 9.969693 2.631815 1.779489 0.000000 35 H 8.310371 3.063927 4.263045 4.761378 0.000000 36 H 10.038603 2.504612 4.730722 4.559401 1.776005 37 H 9.102535 2.483474 4.864418 4.903058 1.774350 38 H 8.700284 4.050686 2.602219 3.472991 3.491948 39 H 10.592025 4.314174 4.552907 4.598636 3.559213 40 H 13.975384 4.506105 6.160879 4.660353 6.484207 41 H 13.077301 5.801510 6.627366 6.136275 5.586190 42 H 11.776455 4.948248 3.598694 2.560327 6.873933 43 H 6.655878 5.164363 4.721869 5.433167 5.936672 44 H 10.955990 7.016622 4.777041 5.203764 7.172833 45 H 4.590953 6.867764 5.949377 7.114313 6.724404 46 H 4.608223 5.582730 4.415287 5.965419 3.872495 47 H 2.679503 8.980784 7.716753 9.137354 8.224545 48 H 2.681512 8.061519 6.627201 8.296396 6.131628 36 37 38 39 40 36 H 0.000000 37 H 1.772220 0.000000 38 H 4.003294 4.830448 0.000000 39 H 3.164369 4.713466 2.454649 0.000000 40 H 4.993082 6.183351 6.090249 4.956619 0.000000 41 H 4.535053 6.302307 4.815628 2.503440 4.302645 42 H 6.467869 7.226543 4.537067 5.388573 4.704088 43 H 6.827706 5.588362 6.718246 8.400644 9.375267 44 H 7.335651 8.394555 3.710072 4.758491 7.205300 45 H 8.025613 6.747334 7.501045 9.376302 11.219306 46 H 5.570399 4.983162 4.336500 6.053650 9.507434 47 H 9.764943 8.557357 8.842336 10.813947 13.319745 48 H 7.888774 7.264075 6.398041 8.119126 11.935288 41 42 43 44 45 41 H 0.000000 42 H 6.273926 0.000000 43 H 10.531158 7.666473 0.000000 44 H 5.920958 4.170268 9.358671 0.000000 45 H 11.718117 9.247216 2.271515 10.119376 0.000000 46 H 8.530979 7.926183 4.798350 7.358347 4.300280 47 H 13.268094 11.105892 4.721892 11.246063 2.456572 48 H 10.575230 10.054551 6.354119 8.859097 4.961848 46 47 48 46 H 0.000000 47 H 4.961661 0.000000 48 H 2.482906 4.306604 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694146 0.0623799 0.0590897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6408324115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000015 -0.000045 -0.000005 Rot= 1.000000 -0.000018 -0.000003 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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1627 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3504 3073. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342037 A.U. after 6 cycles NFock= 6 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 -0.000007127 0.000001165 -0.000015414 2 9 -0.000000127 -0.000000760 -0.000001485 3 9 -0.000002117 -0.000000671 0.000000394 4 8 0.000004191 0.000002844 -0.000006278 5 7 -0.000000030 0.000002414 0.000014612 6 7 0.000006967 0.000000241 0.000003518 7 7 0.000002073 0.000001503 -0.000010248 8 7 0.000000606 -0.000009305 -0.000009573 9 7 -0.000008142 0.000000508 0.000003112 10 6 -0.000005990 -0.000010392 0.000016181 11 6 -0.000002053 0.000006394 -0.000006553 12 6 -0.000001525 -0.000003373 -0.000006509 13 6 0.000001061 0.000005528 -0.000024709 14 6 0.000001854 -0.000003995 -0.000007131 15 6 0.000004166 -0.000004855 0.000020386 16 6 -0.000005418 -0.000003960 0.000014713 17 6 0.000004727 0.000001478 0.000006820 18 6 -0.000010284 0.000000990 -0.000006111 19 6 0.000001970 -0.000000389 0.000002517 20 6 -0.000010328 -0.000002724 0.000003994 21 6 0.000005376 -0.000006445 -0.000003202 22 6 0.000005048 -0.000002372 0.000004875 23 6 0.000009124 0.000003964 -0.000008156 24 6 0.000004440 0.000001039 -0.000001275 25 6 -0.000004348 0.000007042 0.000013153 26 6 0.000005645 0.000003290 -0.000004570 27 6 -0.000002748 0.000001228 -0.000006872 28 6 -0.000011594 -0.000003243 0.000003112 29 6 0.000002103 -0.000002210 0.000010280 30 6 -0.000000303 0.000004309 -0.000005920 31 6 0.000010513 0.000000545 -0.000003294 32 1 0.000003346 -0.000001433 0.000002326 33 1 -0.000000143 0.000000060 -0.000001829 34 1 -0.000002818 -0.000001085 0.000002096 35 1 -0.000000903 0.000002660 0.000001879 36 1 0.000000181 0.000000551 -0.000000816 37 1 -0.000001288 0.000000016 -0.000000509 38 1 -0.000000442 0.000003084 0.000000367 39 1 0.000003211 0.000000164 0.000001328 40 1 0.000000105 -0.000001243 -0.000000330 41 1 -0.000000341 0.000000630 0.000000225 42 1 -0.000001480 0.000005060 0.000004111 43 1 0.000002060 -0.000000711 -0.000001567 44 1 -0.000000666 0.000000730 0.000001012 45 1 -0.000000335 -0.000001049 0.000002297 46 1 0.000000011 0.000000396 0.000000912 47 1 0.000002523 0.000000359 0.000000667 48 1 -0.000000753 0.000002022 -0.000002535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024709 RMS 0.000005669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013274 RMS 0.000002660 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.90D-09 DEPred=-7.45D-09 R= 9.27D-01 Trust test= 9.27D-01 RLast= 2.34D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00111 0.00245 0.00324 0.00419 0.00632 Eigenvalues --- 0.00692 0.00952 0.01182 0.01440 0.01564 Eigenvalues --- 0.01611 0.01739 0.01853 0.01905 0.01994 Eigenvalues --- 0.02017 0.02082 0.02088 0.02109 0.02125 Eigenvalues --- 0.02128 0.02130 0.02142 0.02161 0.02167 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02243 Eigenvalues --- 0.02361 0.02432 0.02476 0.02809 0.02816 Eigenvalues --- 0.03769 0.04768 0.04960 0.05289 0.05513 Eigenvalues --- 0.05617 0.05632 0.05811 0.05852 0.06408 Eigenvalues --- 0.07102 0.08092 0.08278 0.09431 0.12879 Eigenvalues --- 0.14761 0.15936 0.15985 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16066 0.16085 0.16211 0.16502 0.17097 Eigenvalues --- 0.17970 0.19030 0.20180 0.21940 0.22328 Eigenvalues --- 0.22656 0.23381 0.23649 0.23821 0.24163 Eigenvalues --- 0.24335 0.24709 0.24882 0.24975 0.25001 Eigenvalues --- 0.25191 0.25402 0.25758 0.25854 0.26303 Eigenvalues --- 0.27001 0.27248 0.28477 0.28879 0.30158 Eigenvalues --- 0.31025 0.32320 0.32545 0.33682 0.34423 Eigenvalues --- 0.34527 0.34595 0.34643 0.34826 0.35178 Eigenvalues --- 0.35291 0.35434 0.35437 0.35530 0.35567 Eigenvalues --- 0.35626 0.35641 0.35860 0.35904 0.36128 Eigenvalues --- 0.36144 0.40701 0.41067 0.41133 0.41950 Eigenvalues --- 0.42462 0.42896 0.43853 0.44845 0.45573 Eigenvalues --- 0.46100 0.46251 0.46769 0.46983 0.47064 Eigenvalues --- 0.47638 0.47676 0.48850 0.50107 0.51409 Eigenvalues --- 0.52325 0.53311 0.54485 0.58844 0.60074 Eigenvalues --- 0.61628 0.64687 1.25992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.54916522D-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: 1.34335 -0.34335 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020342 RMS(Int)= 0.00000001 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 3.34265 -0.00001 0.00002 -0.00003 -0.00001 3.34264 R2 3.26096 0.00001 -0.00001 0.00001 0.00000 3.26097 R3 2.57610 -0.00000 0.00000 -0.00000 0.00000 2.57610 R4 2.54571 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67078 0.00001 -0.00001 0.00002 0.00001 2.67079 R6 1.84836 0.00000 -0.00000 0.00000 0.00000 1.84836 R7 2.57412 0.00001 -0.00000 0.00001 0.00001 2.57413 R8 2.75382 0.00000 -0.00000 0.00000 -0.00000 2.75382 R9 2.54846 -0.00000 0.00000 -0.00001 -0.00000 2.54846 R10 2.45320 0.00000 -0.00001 0.00000 -0.00001 2.45319 R11 2.61602 -0.00001 0.00001 -0.00002 -0.00001 2.61602 R12 2.50837 0.00000 -0.00000 0.00000 0.00000 2.50837 R13 2.50569 -0.00000 -0.00000 -0.00000 -0.00000 2.50568 R14 2.56711 -0.00001 0.00001 -0.00001 -0.00001 2.56710 R15 2.19959 -0.00001 -0.00000 -0.00000 -0.00000 2.19959 R16 2.97189 -0.00000 0.00000 -0.00000 -0.00000 2.97189 R17 2.93933 -0.00000 0.00000 -0.00001 -0.00001 2.93932 R18 2.91498 -0.00000 -0.00000 -0.00001 -0.00001 2.91497 R19 2.90971 0.00000 -0.00000 0.00001 0.00000 2.90971 R20 2.85714 0.00000 -0.00000 0.00001 0.00000 2.85714 R21 2.06671 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06347 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00001 0.00001 2.05853 R24 2.64173 0.00001 -0.00001 0.00002 0.00000 2.64173 R25 2.64655 -0.00001 0.00001 -0.00001 -0.00001 2.64654 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 0.00000 2.06616 R29 2.62214 -0.00000 0.00001 -0.00000 0.00000 2.62214 R30 2.63541 0.00001 -0.00000 0.00001 0.00000 2.63541 R31 2.04690 0.00000 -0.00000 0.00000 0.00000 2.04690 R32 2.59790 0.00000 -0.00000 0.00001 0.00000 2.59790 R33 2.78617 0.00000 -0.00000 0.00000 0.00000 2.78617 R34 2.62649 0.00000 -0.00001 0.00001 -0.00000 2.62649 R35 2.04651 0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62465 -0.00001 0.00001 -0.00001 -0.00000 2.62465 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 -0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 -0.00000 -0.00000 -0.00000 2.65720 R42 2.04287 0.00000 -0.00000 0.00000 0.00000 2.04287 R43 2.62242 -0.00001 0.00000 -0.00001 -0.00001 2.62241 R44 2.04991 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 0.00000 2.04731 R47 2.65717 0.00000 -0.00000 0.00000 -0.00000 2.65717 R48 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R49 2.65502 -0.00000 -0.00000 -0.00000 -0.00000 2.65502 R50 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00001 2.70682 A1 1.55580 0.00000 -0.00000 0.00000 -0.00000 1.55579 A2 1.87876 0.00000 0.00001 0.00000 0.00001 1.87878 A3 2.09994 0.00000 -0.00001 0.00000 -0.00001 2.09993 A4 1.90568 -0.00000 0.00000 -0.00001 -0.00000 1.90567 A5 2.27730 0.00000 0.00001 0.00000 0.00001 2.27732 A6 1.96465 0.00000 0.00001 -0.00000 0.00000 1.96465 A7 1.79148 -0.00000 0.00000 0.00000 0.00000 1.79149 A8 1.79187 0.00001 -0.00000 0.00001 0.00001 1.79187 A9 1.87031 -0.00000 0.00000 0.00000 0.00001 1.87031 A10 1.90424 -0.00000 0.00001 -0.00002 -0.00001 1.90423 A11 1.93157 0.00000 0.00000 -0.00002 -0.00002 1.93156 A12 1.91943 0.00000 -0.00000 0.00003 0.00003 1.91946 A13 1.90823 0.00000 -0.00001 0.00002 0.00001 1.90824 A14 1.92919 -0.00000 -0.00000 -0.00001 -0.00001 1.92917 A15 1.94300 -0.00000 -0.00000 -0.00001 -0.00001 1.94299 A16 1.97724 0.00000 0.00000 0.00001 0.00001 1.97725 A17 1.85252 0.00000 -0.00000 0.00002 0.00002 1.85253 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 0.00000 -0.00000 0.00001 0.00000 1.89935 A20 1.87046 -0.00000 0.00000 -0.00002 -0.00002 1.87044 A21 1.95483 -0.00000 0.00000 -0.00002 -0.00001 1.95482 A22 1.89063 0.00000 -0.00001 -0.00000 -0.00001 1.89063 A23 1.87406 0.00000 0.00000 0.00000 0.00001 1.87406 A24 1.89341 -0.00000 0.00000 -0.00001 -0.00000 1.89340 A25 1.94171 0.00000 0.00000 0.00001 0.00001 1.94172 A26 1.90824 0.00000 -0.00000 0.00001 0.00001 1.90825 A27 2.14755 -0.00001 0.00001 -0.00002 -0.00001 2.14754 A28 2.10823 0.00000 -0.00000 0.00001 0.00000 2.10823 A29 2.02739 0.00000 -0.00000 0.00001 0.00001 2.02740 A30 1.92378 -0.00000 0.00000 -0.00002 -0.00001 1.92376 A31 1.93252 0.00000 0.00000 -0.00000 0.00000 1.93252 A32 1.91908 0.00000 0.00000 0.00000 0.00001 1.91909 A33 1.90027 0.00000 -0.00000 0.00000 0.00000 1.90027 A34 1.89685 0.00000 -0.00001 0.00001 0.00001 1.89685 A35 1.89062 -0.00000 -0.00000 0.00000 0.00000 1.89062 A36 1.97866 0.00000 -0.00001 0.00001 0.00000 1.97867 A37 2.10744 0.00000 -0.00001 0.00001 -0.00000 2.10744 A38 2.19659 -0.00000 0.00002 -0.00001 0.00000 2.19659 A39 2.08101 0.00000 -0.00000 0.00000 0.00000 2.08102 A40 2.04028 0.00000 -0.00000 0.00001 0.00000 2.04029 A41 2.16189 -0.00000 0.00001 -0.00001 -0.00001 2.16188 A42 2.13302 -0.00000 -0.00000 -0.00001 -0.00001 2.13302 A43 2.05593 -0.00000 0.00000 -0.00001 -0.00001 2.05593 A44 2.09420 0.00000 -0.00000 0.00002 0.00001 2.09421 A45 1.99791 0.00000 -0.00001 0.00000 -0.00000 1.99791 A46 2.07457 -0.00000 -0.00000 -0.00001 -0.00001 2.07456 A47 2.21069 0.00000 0.00001 0.00000 0.00001 2.21070 A48 2.04708 -0.00000 -0.00000 -0.00000 -0.00000 2.04708 A49 2.11231 0.00000 -0.00001 0.00000 -0.00000 2.11230 A50 2.12379 0.00000 0.00001 -0.00000 0.00001 2.12380 A51 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A52 2.12175 0.00000 -0.00000 0.00000 0.00000 2.12176 A53 2.09263 0.00000 -0.00000 0.00000 -0.00000 2.09263 A54 1.93071 -0.00000 -0.00000 0.00000 0.00000 1.93071 A55 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0.00000 -0.00001 0.00000 -0.00000 3.14018 D116 -0.00040 -0.00000 -0.00001 0.00000 -0.00001 -0.00040 D117 -0.00074 0.00000 0.00001 -0.00000 0.00000 -0.00073 D118 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13761 0.00000 0.00002 -0.00000 0.00002 3.13763 D120 -0.00278 0.00000 0.00001 0.00000 0.00001 -0.00277 D121 0.00144 -0.00000 -0.00001 0.00000 -0.00001 0.00143 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14116 -0.00000 -0.00001 0.00000 -0.00001 -3.14116 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001169 0.000006 NO RMS Displacement 0.000203 0.000004 NO Predicted change in Energy=-3.885227D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751897 -1.800622 2.573913 2 9 0 -3.571953 -1.088528 1.762017 3 9 0 -7.055629 -1.114742 -1.388509 4 8 0 -0.881495 0.248999 -1.298705 5 7 0 -2.097897 2.061193 0.693407 6 7 0 1.545471 -1.031299 0.247086 7 7 0 -1.781025 2.763228 -0.430090 8 7 0 -3.429256 3.811464 0.714020 9 7 0 8.644228 1.042915 -1.642290 10 6 0 -1.567118 -0.226736 -0.158058 11 6 0 -0.895868 -1.588406 0.252450 12 6 0 -1.417959 0.807785 0.993831 13 6 0 -3.056452 -0.467905 -0.479200 14 6 0 -0.813834 -2.555122 -0.943194 15 6 0 0.473766 -1.417553 0.869586 16 6 0 -3.985291 -0.883775 0.479215 17 6 0 -3.548968 -0.283657 -1.777220 18 6 0 2.657281 -1.002266 1.071356 19 6 0 -5.327675 -1.107968 0.208830 20 6 0 -4.888734 -0.495878 -2.101090 21 6 0 -3.082445 2.703409 1.354397 22 6 0 2.414603 -1.386994 2.368673 23 6 0 -5.757251 -0.904599 -1.097257 24 6 0 3.950214 -0.572984 0.507589 25 6 0 -2.610131 3.798042 -0.369603 26 6 0 5.138664 -0.617490 1.258418 27 6 0 4.007833 -0.103135 -0.816469 28 6 0 6.344817 -0.203264 0.711258 29 6 0 5.209967 0.312944 -1.373664 30 6 0 6.390357 0.267150 -0.613048 31 6 0 7.633497 0.695071 -1.181573 32 1 0 -1.542229 -2.027536 1.017613 33 1 0 -0.355824 1.018530 1.134485 34 1 0 -1.836155 0.425720 1.924301 35 1 0 -0.157298 -2.147965 -1.712787 36 1 0 -1.803882 -2.721285 -1.374766 37 1 0 -0.414895 -3.519353 -0.616762 38 1 0 -1.049494 1.210211 -1.366168 39 1 0 -2.849389 0.027200 -2.543522 40 1 0 -6.008155 -1.428106 0.988108 41 1 0 -5.258715 -0.350053 -3.109318 42 1 0 -3.502096 2.337047 2.280630 43 1 0 3.102653 -1.446226 3.198787 44 1 0 -2.615973 4.565029 -1.131405 45 1 0 5.127667 -0.984587 2.279126 46 1 0 3.094174 -0.068892 -1.397669 47 1 0 7.255005 -0.243218 1.299579 48 1 0 5.242591 0.675020 -2.395528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456673 0.000000 3 F 8.782293 4.697074 0.000000 4 O 4.676118 4.289005 6.323590 0.000000 5 N 5.154730 3.638063 6.245001 2.955028 0.000000 6 N 2.575993 5.337257 8.755629 3.149412 4.799671 7 N 6.022330 4.780040 6.616545 2.808023 1.362170 8 N 7.241322 5.012841 6.468285 4.820094 2.199179 9 N 9.388873 12.859526 15.849460 9.564922 11.040182 10 C 3.913900 2.906671 5.694411 1.413322 2.498266 11 C 2.854707 3.112892 6.392164 2.404651 3.867672 12 C 3.742822 2.970824 6.415214 2.419867 1.457258 13 C 5.059758 2.382008 4.151946 2.432279 2.947909 14 C 3.923114 4.132345 6.421292 2.827377 5.063362 15 C 1.768850 4.156023 7.866541 3.052148 4.329683 16 C 5.260163 1.363214 3.601210 3.752030 3.504420 17 C 6.303251 3.629675 3.624703 2.761903 3.702420 18 C 2.554513 6.267998 10.020189 4.439120 5.669157 19 C 6.560075 2.344212 2.353160 4.886977 4.550808 20 C 7.441420 4.124166 2.363514 4.154110 4.704954 21 C 6.039511 3.845069 6.155323 4.231697 1.348586 22 C 1.725630 6.024613 10.191949 5.195228 5.921078 23 C 7.526577 3.603444 1.347135 5.014416 5.039173 24 C 4.000752 7.643453 11.181112 5.223386 6.599475 25 C 7.163278 5.417330 6.703436 4.055505 2.099766 26 C 4.730122 8.737868 12.488165 6.597878 7.737080 27 C 4.997726 8.066767 11.124332 4.925654 6.651615 28 C 6.107519 10.011499 13.594549 7.514258 8.741139 29 C 6.318616 9.429673 12.348414 6.092258 7.793204 30 C 6.798869 10.330847 13.539036 7.304128 8.773590 31 C 8.227307 11.722118 14.801644 8.527472 10.004093 32 H 2.781470 2.357042 6.084422 3.314289 4.139031 33 H 3.353597 3.895764 7.470190 2.605556 2.077623 34 H 3.475141 2.309172 6.371079 3.366063 2.063585 35 H 4.395802 4.985633 6.982813 2.537984 5.222327 36 H 4.792880 3.953653 5.491995 3.111137 5.218800 37 H 3.807341 4.640529 7.104723 3.857880 5.974238 38 H 5.275828 4.629529 6.440463 0.978112 2.462756 39 H 6.519075 4.506064 4.508939 2.339097 3.896097 40 H 6.953549 2.578630 2.616048 5.858741 5.249016 41 H 8.398257 5.207727 2.602851 4.774646 5.501417 42 H 5.941614 3.465314 6.164821 4.902972 2.137088 43 H 2.458072 6.836857 11.150958 6.242969 6.754602 44 H 8.098977 6.422498 7.213629 4.654515 3.141263 45 H 4.460961 8.715594 12.724039 7.101594 8.000004 46 H 4.925303 7.447182 10.203547 3.989585 5.988945 47 H 6.807338 10.869747 14.586967 8.555465 9.651660 48 H 7.140761 9.904113 12.468502 6.236099 8.083672 6 7 8 9 10 6 N 0.000000 7 N 5.091422 0.000000 8 N 6.958325 2.263725 0.000000 9 N 7.633115 10.635544 12.608968 0.000000 10 C 3.240320 3.009924 4.531570 10.396467 0.000000 11 C 2.504103 4.492893 5.982449 10.076076 1.572654 12 C 3.566760 2.446043 3.625699 10.404423 1.555419 13 C 4.692824 3.474097 4.458223 11.855010 1.542534 14 C 3.050430 5.429878 7.079562 10.143448 2.570069 15 C 1.298172 4.924649 6.526897 8.894935 2.576685 16 C 5.537596 4.357322 4.733875 12.950585 2.585609 17 C 5.532638 3.771457 4.794853 12.265888 2.559815 18 C 1.384336 6.010977 7.768243 6.884052 4.467488 19 C 6.873680 5.288961 5.297171 14.257174 3.879815 20 C 6.870196 4.803318 5.348655 13.627892 3.857583 21 C 6.049114 2.209449 1.325951 12.216883 3.628978 22 C 2.320138 6.531517 7.994531 7.797468 4.856405 23 C 7.426511 5.450545 5.562511 14.542780 4.347276 24 C 2.461850 6.697511 8.586185 5.409886 5.568117 25 C 6.400927 1.327372 1.358449 11.656374 4.163107 26 C 3.755672 7.884315 9.660293 4.843554 6.864883 27 C 2.838285 6.471182 8.542644 4.846810 5.615056 28 C 4.892323 8.725369 10.566482 3.518443 7.959584 29 C 4.226387 7.467810 9.551662 3.521245 6.906362 30 C 5.089079 8.546073 10.523691 2.596359 7.985759 31 C 6.487333 9.668259 11.648591 1.163972 9.303152 32 H 3.334680 5.010418 6.143855 10.966615 2.150745 33 H 2.933292 2.742821 4.174117 9.418705 2.165315 34 H 4.046152 3.318154 3.932685 11.087827 2.198704 35 H 2.826211 5.329317 7.218718 9.362347 2.845329 36 H 4.087129 5.565323 7.048522 11.108725 2.785536 37 H 3.283242 6.432106 8.037302 10.194787 3.518431 38 H 3.789564 1.955311 4.093527 9.699096 1.947378 39 H 5.312505 3.618543 5.026776 11.573553 2.720136 40 H 7.600252 6.119412 5.846276 15.090303 4.741286 41 H 7.617512 5.381925 5.939955 14.049354 4.727899 42 H 6.399921 3.239092 2.152551 12.829546 4.032905 43 H 3.362963 7.398552 8.745468 7.767940 5.878974 44 H 7.108919 2.106054 2.152878 11.809251 5.000850 45 H 4.118677 8.313603 9.933408 5.643976 7.164800 46 H 2.455591 5.720549 7.878549 5.665602 4.825888 47 H 5.858976 9.678859 11.442760 3.498381 8.941747 48 H 4.854238 7.586484 9.731777 3.503405 7.224373 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541448 2.545950 0.000000 14 C 1.539751 3.927617 3.098563 0.000000 15 C 1.511934 2.923386 3.896599 2.497628 0.000000 16 C 3.176863 3.117273 1.397944 3.856784 4.507826 17 C 3.586205 3.662125 1.400491 3.651863 4.947088 18 C 3.693106 4.459806 5.944452 4.303303 2.231796 19 C 4.457985 4.424049 2.457950 4.878132 5.847149 20 C 4.761906 4.829529 2.447155 4.710203 6.199258 21 C 4.941162 2.548315 3.663330 6.170710 5.464796 22 C 3.934232 4.625557 6.235988 4.770303 2.452559 23 C 5.091399 5.112178 2.804819 5.213955 6.554171 24 C 4.957892 5.564193 7.076593 5.360018 3.595835 25 C 5.686780 3.495978 4.290632 6.627094 6.184532 26 C 6.194371 6.714963 8.378641 6.635793 4.748955 27 C 5.234014 5.791906 7.081732 5.410801 4.130388 28 C 7.386247 7.833439 9.480036 7.714580 5.997400 29 C 6.598530 7.055445 8.351256 6.685603 5.518912 30 C 7.568438 7.990254 9.476309 7.744326 6.327913 31 C 8.945433 9.309885 10.775939 9.054170 7.741588 32 H 1.093660 2.838142 2.639274 2.157237 2.111451 33 H 2.804595 1.091938 3.479492 4.159028 2.587062 34 H 2.781354 1.089328 2.839808 4.260644 3.137803 35 H 2.172729 4.201369 3.570635 1.090454 2.756881 36 H 2.180765 4.267730 2.729228 1.092730 3.453189 37 H 2.171502 4.724856 4.038326 1.093367 2.723327 38 H 3.236632 2.422253 2.762367 3.796337 3.771479 39 H 3.774108 3.895019 2.132940 3.656900 4.977949 40 H 5.167433 5.105794 3.433297 5.655180 6.483013 41 H 5.645302 5.738277 3.432401 5.413999 7.059218 42 H 5.129826 2.887580 3.960179 6.446170 5.647614 43 H 4.968832 5.511654 7.240116 5.807283 3.512414 44 H 6.537475 4.479815 5.094096 7.347085 7.024366 45 H 6.383963 6.907228 8.651886 6.939119 4.881912 46 H 4.577363 5.181427 6.231613 4.654075 3.718315 47 H 8.327229 8.741762 10.466169 8.687986 6.895590 48 H 7.058014 7.474511 8.593759 7.015937 6.146667 16 17 18 19 20 16 C 0.000000 17 C 2.375293 0.000000 18 C 6.669965 6.866462 0.000000 19 C 1.387575 2.790642 8.032101 0.000000 20 C 2.761277 1.394598 8.201413 2.429620 0.000000 21 C 3.801179 4.352841 6.837879 4.569462 5.043660 22 C 6.691929 7.346424 1.374751 8.042738 8.608809 23 C 2.371822 2.392579 8.690038 1.389877 1.388905 24 C 7.941639 7.844857 1.474379 9.298101 9.216190 25 C 4.952874 4.418491 7.270828 5.638135 5.160215 26 C 9.161038 9.208772 2.517997 10.530264 10.575907 27 C 8.135000 7.619768 2.489239 9.445244 8.997411 28 C 10.355099 10.202253 3.790250 11.718276 11.583937 29 C 9.456112 8.788499 3.771486 10.750124 10.157121 30 C 10.496272 10.022418 4.287714 11.827033 11.402385 31 C 11.842601 11.241006 5.720085 13.159641 12.612301 32 H 2.750747 3.857357 4.323188 3.978609 4.824042 33 H 4.149840 4.513301 3.628553 5.486177 5.771452 34 H 2.902040 4.139831 4.791411 4.181597 5.135306 35 H 4.588745 3.870816 4.121399 5.613110 5.026595 36 H 3.401798 3.024784 5.370337 4.186607 3.872505 37 H 4.571123 4.651753 4.315522 5.534599 5.599988 38 H 4.050817 2.940744 4.957495 5.114431 4.265046 39 H 3.355158 1.083172 6.667125 3.873751 2.151344 40 H 2.155748 3.873552 8.676292 1.082966 3.415450 41 H 3.845002 2.168440 8.975879 3.404306 1.083824 42 H 3.721863 4.830779 7.109942 4.415113 5.398861 43 H 7.612580 8.387865 2.218428 8.951240 9.636085 44 H 5.844535 4.979689 7.978353 6.429032 5.631919 45 H 9.289556 9.603605 2.749878 10.659058 10.943191 46 H 7.369230 6.657440 2.675472 8.636438 8.025206 47 H 11.288382 11.233617 4.665545 12.659438 12.613437 48 H 9.790188 8.865261 4.638577 11.031421 10.203011 21 22 23 24 25 21 C 0.000000 22 C 6.926593 0.000000 23 C 5.116925 8.889577 0.000000 24 C 7.804494 2.546439 9.844815 0.000000 25 C 2.096062 7.722092 5.705145 7.931801 0.000000 26 C 8.867030 3.040611 11.151350 1.406463 9.065937 27 C 7.928517 3.785737 9.801941 1.406132 7.695214 28 C 9.886134 4.426604 12.256535 2.431522 9.867614 29 C 9.051007 4.970809 11.038056 2.431246 8.620208 30 C 9.976982 5.237698 12.213592 2.813530 9.671363 31 C 11.193569 6.646511 13.486222 4.245916 10.734042 32 H 4.986735 4.229915 4.847687 5.704628 6.082938 33 H 3.212731 3.871050 6.152603 4.633344 3.881993 34 H 2.658176 4.642449 5.125872 6.040410 4.151336 35 H 6.442044 4.883858 5.769256 4.927706 6.570809 36 H 6.205671 5.795627 4.359642 6.424024 6.645450 37 H 7.051528 4.633123 5.967293 5.385112 7.643586 38 H 3.709987 5.717909 5.167951 5.629194 3.182075 39 H 4.733940 7.337521 3.378697 7.476905 4.359176 40 H 5.075763 8.535250 2.164662 10.006560 6.379857 41 H 5.829626 9.484906 2.145798 9.896266 5.632737 42 H 1.080850 6.991678 5.196548 8.194442 3.154971 43 H 7.673114 1.079820 9.861403 2.953551 8.536490 44 H 3.140451 8.543056 6.307585 8.497075 1.081039 45 H 9.047783 2.744206 11.396833 2.166600 9.474325 46 H 7.308224 4.047783 8.895863 2.148702 6.967726 47 H 10.749348 5.087306 13.247681 3.414328 10.790685 48 H 9.353209 5.911601 11.188263 3.414065 8.690390 26 27 28 29 30 26 C 0.000000 27 C 2.418366 0.000000 28 C 1.387721 2.793828 0.000000 29 C 2.792606 1.388782 2.429251 0.000000 30 C 2.419030 2.419693 1.406112 1.404975 0.000000 31 C 3.728346 3.730399 2.459779 2.460980 1.432388 32 H 6.832317 6.153890 8.101069 7.535795 8.417278 33 H 5.734224 4.909771 6.824257 6.145461 7.009237 34 H 7.083769 6.476395 8.294299 7.780561 8.610388 35 H 6.262398 4.725784 7.206619 5.914271 7.064984 36 H 7.717420 6.398628 8.780275 7.642030 8.755371 37 H 6.540575 5.592043 7.645508 6.848245 7.787751 38 H 6.965791 5.253913 7.809574 6.323448 7.537104 39 H 8.870140 7.072566 9.756031 8.148831 9.442310 40 H 11.179524 10.263141 12.416634 11.595494 12.615891 41 H 11.280698 9.549190 12.217214 10.632279 11.929509 42 H 9.188958 8.482071 10.289694 9.661827 10.512777 43 H 2.932095 4.329610 4.271344 5.333176 5.317400 44 H 9.628299 8.109607 10.316384 8.909784 9.992719 45 H 1.084771 3.407887 2.133103 3.877272 3.394982 46 H 3.396425 1.083392 3.877153 2.150106 3.404905 47 H 2.149575 3.878326 1.084509 3.411411 2.160147 48 H 3.877203 2.150251 3.411511 1.084606 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820538 0.000000 33 H 8.324542 3.271045 0.000000 34 H 9.969619 2.631908 1.779498 0.000000 35 H 8.310327 3.063922 4.262988 4.761389 0.000000 36 H 10.038573 2.504641 4.730691 4.559444 1.776005 37 H 9.102582 2.483461 4.864436 4.903119 1.774354 38 H 8.700217 4.050704 2.602151 3.472960 3.491920 39 H 10.592066 4.314196 4.552839 4.598577 3.559328 40 H 13.975338 4.506071 6.160869 4.660334 6.484255 41 H 13.077371 5.801532 6.627310 6.136210 5.586344 42 H 11.776433 4.948320 3.598772 2.560372 6.873892 43 H 6.655919 5.164337 4.722015 5.433260 5.936605 44 H 10.955853 7.016631 4.777047 5.203781 7.172682 45 H 4.590956 6.867800 5.949063 7.114048 6.724558 46 H 4.608231 5.582661 4.415516 5.965590 3.872197 47 H 2.679507 8.980792 7.716475 9.137119 8.224637 48 H 2.681515 8.061459 6.627310 8.296488 6.131409 36 37 38 39 40 36 H 0.000000 37 H 1.772222 0.000000 38 H 4.003228 4.830435 0.000000 39 H 3.164371 4.713513 2.454649 0.000000 40 H 4.993135 6.183322 6.090292 4.956625 0.000000 41 H 4.535116 6.302371 4.815656 2.503457 4.302646 42 H 6.467810 7.226556 4.536976 5.388308 4.703969 43 H 6.827684 5.588329 6.718318 8.400709 9.375194 44 H 7.335467 8.394452 3.709956 4.758198 7.205339 45 H 8.025798 6.747681 7.500842 9.376304 11.219178 46 H 5.570158 4.982876 4.336713 6.053772 9.507459 47 H 9.765059 8.557616 8.842136 10.813942 13.319624 48 H 7.888575 7.263877 6.398151 8.119219 11.935301 41 42 43 44 45 41 H 0.000000 42 H 6.273576 0.000000 43 H 10.531205 7.666738 0.000000 44 H 5.920664 4.170263 9.358869 0.000000 45 H 11.718144 9.246949 2.271468 10.118988 0.000000 46 H 8.531093 7.926488 4.798389 7.358661 4.300281 47 H 13.268119 11.105650 4.721890 11.245671 2.456565 48 H 10.575334 10.054767 6.354163 8.859300 4.961844 46 47 48 46 H 0.000000 47 H 4.961659 0.000000 48 H 2.482906 4.306598 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694185 0.0623807 0.0590896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6465727874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000003 -0.000027 0.000008 Rot= 1.000000 -0.000007 -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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2954. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3520 3284. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 6 cycles NFock= 6 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 -0.000004778 0.000001598 -0.000013978 2 9 -0.000000473 0.000000020 -0.000002533 3 9 -0.000001261 -0.000000518 0.000000611 4 8 0.000007766 -0.000002050 -0.000005216 5 7 0.000000293 0.000004280 0.000011500 6 7 0.000006713 0.000004135 0.000000611 7 7 0.000004984 0.000004774 -0.000005550 8 7 0.000006875 -0.000000677 -0.000001373 9 7 -0.000003707 0.000000327 0.000001016 10 6 -0.000004973 -0.000007395 0.000010625 11 6 -0.000002542 0.000005489 -0.000004301 12 6 0.000000470 -0.000002696 -0.000002609 13 6 -0.000000061 0.000003291 -0.000018839 14 6 0.000001953 -0.000003615 -0.000006338 15 6 0.000000051 -0.000006527 0.000018381 16 6 -0.000006532 -0.000004552 0.000012227 17 6 0.000003392 0.000001047 0.000005116 18 6 -0.000008479 -0.000002692 -0.000005092 19 6 0.000004654 -0.000000120 0.000004291 20 6 -0.000008194 -0.000002164 0.000003207 21 6 -0.000001504 -0.000009324 -0.000004880 22 6 0.000005146 -0.000000513 0.000004636 23 6 0.000005632 0.000003288 -0.000008527 24 6 0.000003845 0.000000430 -0.000000330 25 6 -0.000010760 -0.000000321 0.000006933 26 6 0.000004571 0.000002029 -0.000001674 27 6 -0.000001736 0.000002062 -0.000006564 28 6 -0.000006532 -0.000002660 0.000003936 29 6 0.000001225 -0.000001025 0.000005953 30 6 0.000000098 0.000002752 -0.000005774 31 6 0.000003471 0.000001476 0.000000100 32 1 0.000002371 -0.000000059 0.000000346 33 1 0.000000285 -0.000000549 -0.000000174 34 1 -0.000001926 -0.000000439 0.000000714 35 1 -0.000000742 0.000001934 0.000000833 36 1 0.000000528 0.000000583 -0.000000451 37 1 -0.000001114 0.000000492 -0.000000473 38 1 -0.000001547 0.000003374 0.000000269 39 1 0.000001690 -0.000000012 0.000001263 40 1 -0.000000567 -0.000001203 -0.000000658 41 1 -0.000000465 0.000000638 -0.000000043 42 1 -0.000000724 0.000003485 0.000002775 43 1 0.000001333 -0.000000523 -0.000001249 44 1 0.000000277 0.000000069 0.000001170 45 1 -0.000000278 -0.000000433 0.000000756 46 1 0.000000622 0.000000588 0.000000800 47 1 0.000001447 0.000000220 0.000000299 48 1 -0.000000795 0.000001686 -0.000001741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018839 RMS 0.000004556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011660 RMS 0.000002067 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.28D-09 DEPred=-3.89D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 9.32D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00241 0.00301 0.00424 0.00632 Eigenvalues --- 0.00710 0.00952 0.01192 0.01428 0.01479 Eigenvalues --- 0.01614 0.01743 0.01901 0.01921 0.01994 Eigenvalues --- 0.02017 0.02081 0.02088 0.02110 0.02126 Eigenvalues --- 0.02128 0.02130 0.02144 0.02161 0.02167 Eigenvalues --- 0.02190 0.02198 0.02227 0.02233 0.02244 Eigenvalues --- 0.02382 0.02416 0.02449 0.02809 0.02885 Eigenvalues --- 0.03773 0.04806 0.04910 0.05314 0.05525 Eigenvalues --- 0.05633 0.05763 0.05809 0.06373 0.06953 Eigenvalues --- 0.07367 0.08105 0.08164 0.09435 0.12874 Eigenvalues --- 0.14681 0.15809 0.15972 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16037 0.16109 0.16173 0.16394 0.17123 Eigenvalues --- 0.17968 0.19071 0.19817 0.21935 0.22370 Eigenvalues --- 0.22687 0.23091 0.23581 0.23917 0.24018 Eigenvalues --- 0.24402 0.24661 0.24795 0.25000 0.25029 Eigenvalues --- 0.25045 0.25469 0.25772 0.26075 0.26294 Eigenvalues --- 0.26562 0.27361 0.27740 0.28636 0.30448 Eigenvalues --- 0.31379 0.31726 0.32748 0.34187 0.34424 Eigenvalues --- 0.34534 0.34630 0.34731 0.34815 0.35130 Eigenvalues --- 0.35350 0.35433 0.35461 0.35464 0.35532 Eigenvalues --- 0.35628 0.35642 0.35788 0.35903 0.36073 Eigenvalues --- 0.36371 0.40712 0.41131 0.41712 0.42061 Eigenvalues --- 0.42388 0.42480 0.43858 0.44724 0.45519 Eigenvalues --- 0.45816 0.46148 0.46642 0.46996 0.47090 Eigenvalues --- 0.47622 0.47860 0.48588 0.50600 0.50961 Eigenvalues --- 0.51975 0.53567 0.54434 0.57144 0.59893 Eigenvalues --- 0.61692 0.66562 1.25487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.05097118D-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: 2.54087 -1.54087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037370 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34264 -0.00001 -0.00002 -0.00002 -0.00003 3.34261 R2 3.26097 0.00000 0.00001 0.00000 0.00001 3.26098 R3 2.57610 -0.00000 0.00000 -0.00001 -0.00000 2.57610 R4 2.54572 0.00000 0.00001 0.00000 0.00001 2.54572 R5 2.67079 0.00001 0.00001 0.00001 0.00002 2.67081 R6 1.84836 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57413 0.00001 0.00002 0.00000 0.00002 2.57415 R8 2.75382 0.00000 -0.00000 0.00001 0.00001 2.75383 R9 2.54846 -0.00000 -0.00001 -0.00000 -0.00001 2.54845 R10 2.45319 0.00000 -0.00001 0.00001 -0.00000 2.45319 R11 2.61602 -0.00001 -0.00001 0.00000 -0.00001 2.61600 R12 2.50837 0.00000 0.00000 -0.00000 0.00000 2.50837 R13 2.50568 -0.00000 -0.00000 0.00000 -0.00000 2.50568 R14 2.56710 -0.00001 -0.00001 -0.00000 -0.00001 2.56708 R15 2.19959 -0.00000 -0.00001 0.00000 -0.00000 2.19958 R16 2.97189 -0.00000 -0.00000 -0.00001 -0.00001 2.97187 R17 2.93932 0.00000 -0.00001 0.00001 -0.00000 2.93931 R18 2.91497 0.00000 -0.00002 0.00002 0.00000 2.91497 R19 2.90971 0.00000 0.00000 0.00000 0.00001 2.90972 R20 2.85714 0.00000 0.00000 0.00000 0.00001 2.85715 R21 2.06672 -0.00000 0.00000 -0.00000 0.00000 2.06672 R22 2.06346 0.00000 -0.00000 0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00001 -0.00000 0.00001 2.05854 R24 2.64173 0.00001 0.00001 0.00001 0.00001 2.64175 R25 2.64654 -0.00001 -0.00001 -0.00000 -0.00001 2.64653 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06496 -0.00000 0.00000 -0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 0.00000 2.06617 R29 2.62214 -0.00000 0.00000 -0.00000 -0.00000 2.62214 R30 2.63541 0.00000 0.00000 0.00000 0.00001 2.63542 R31 2.04690 0.00000 0.00000 -0.00000 0.00000 2.04690 R32 2.59790 0.00000 0.00000 0.00000 0.00001 2.59791 R33 2.78617 0.00000 0.00000 0.00001 0.00001 2.78618 R34 2.62649 0.00000 -0.00000 0.00000 0.00000 2.62649 R35 2.04651 0.00000 -0.00000 0.00000 -0.00000 2.04651 R36 2.62465 -0.00001 -0.00001 -0.00001 -0.00001 2.62464 R37 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 -0.00000 0.00000 2.04251 R39 2.04056 0.00000 -0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 -0.00000 0.00000 0.00000 2.65783 R41 2.65720 0.00000 -0.00000 0.00000 -0.00000 2.65720 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62241 -0.00000 -0.00001 0.00000 -0.00001 2.62240 R44 2.04992 0.00000 0.00001 -0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65717 0.00000 -0.00000 0.00000 0.00000 2.65717 R48 2.04942 0.00000 0.00001 -0.00000 0.00000 2.04943 R49 2.65502 -0.00000 -0.00001 -0.00000 -0.00001 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00001 -0.00000 0.00000 2.70683 A1 1.55579 0.00000 -0.00000 0.00001 0.00001 1.55580 A2 1.87878 -0.00000 0.00002 -0.00002 0.00001 1.87878 A3 2.09993 0.00000 -0.00001 0.00001 -0.00000 2.09992 A4 1.90567 -0.00000 -0.00001 0.00000 -0.00000 1.90567 A5 2.27732 -0.00000 0.00002 -0.00002 0.00000 2.27732 A6 1.96465 0.00000 0.00001 0.00000 0.00001 1.96466 A7 1.79149 -0.00000 0.00000 -0.00000 0.00000 1.79149 A8 1.79187 0.00000 0.00001 0.00000 0.00001 1.79189 A9 1.87031 -0.00000 0.00001 -0.00002 -0.00001 1.87030 A10 1.90423 0.00000 -0.00002 0.00001 -0.00001 1.90422 A11 1.93156 0.00000 -0.00002 0.00003 0.00000 1.93156 A12 1.91946 0.00000 0.00004 -0.00003 0.00001 1.91947 A13 1.90824 0.00000 0.00001 -0.00000 0.00001 1.90825 A14 1.92917 -0.00000 -0.00002 0.00001 -0.00000 1.92917 A15 1.94299 -0.00000 -0.00002 0.00001 -0.00001 1.94297 A16 1.97725 0.00000 0.00002 -0.00001 0.00001 1.97726 A17 1.85253 0.00000 0.00002 -0.00001 0.00002 1.85255 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91734 A19 1.89935 0.00000 0.00000 0.00000 0.00001 1.89936 A20 1.87044 -0.00000 -0.00003 0.00001 -0.00002 1.87042 A21 1.95482 0.00000 -0.00002 0.00004 0.00002 1.95483 A22 1.89063 -0.00000 -0.00001 0.00001 -0.00001 1.89062 A23 1.87406 -0.00000 0.00001 -0.00002 -0.00001 1.87406 A24 1.89340 -0.00000 -0.00001 0.00000 -0.00000 1.89340 A25 1.94172 -0.00000 0.00001 -0.00002 -0.00001 1.94171 A26 1.90825 0.00000 0.00002 -0.00001 0.00001 1.90826 A27 2.14754 -0.00001 -0.00002 -0.00001 -0.00002 2.14751 A28 2.10823 0.00000 0.00000 0.00001 0.00001 2.10825 A29 2.02740 0.00000 0.00001 -0.00000 0.00001 2.02741 A30 1.92376 -0.00000 -0.00002 0.00000 -0.00002 1.92374 A31 1.93252 -0.00000 0.00000 -0.00000 -0.00000 1.93252 A32 1.91909 -0.00000 0.00001 -0.00000 0.00001 1.91909 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89685 0.00000 0.00001 0.00000 0.00001 1.89687 A35 1.89062 0.00000 0.00000 -0.00000 0.00000 1.89062 A36 1.97867 0.00000 0.00000 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A55 2.14368 0.00000 0.00002 0.00000 0.00003 2.14371 A56 2.20878 -0.00000 -0.00003 -0.00000 -0.00003 2.20875 A57 1.92773 -0.00000 -0.00000 -0.00001 -0.00001 1.92772 A58 2.10525 0.00000 0.00000 0.00000 0.00001 2.10526 A59 2.25019 0.00000 -0.00000 0.00000 0.00000 2.25019 A60 2.06944 -0.00000 -0.00001 -0.00000 -0.00001 2.06943 A61 2.08557 0.00000 -0.00001 0.00000 -0.00000 2.08557 A62 2.12818 0.00000 0.00001 -0.00000 0.00001 2.12819 A63 2.12664 -0.00000 0.00001 -0.00000 0.00001 2.12665 A64 2.08665 0.00000 -0.00000 0.00000 -0.00000 2.08665 A65 2.06989 0.00000 -0.00000 -0.00000 -0.00000 2.06989 A66 2.00500 0.00000 -0.00001 -0.00000 -0.00001 2.00500 A67 2.12278 -0.00000 0.00001 -0.00001 0.00000 2.12279 A68 2.15539 0.00000 -0.00001 0.00001 0.00000 2.15539 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11123 A70 2.09955 -0.00000 0.00001 -0.00000 0.00001 2.09955 A71 2.07239 0.00000 -0.00001 0.00000 -0.00001 2.07239 A72 2.10991 -0.00000 -0.00000 0.00000 -0.00000 2.10990 A73 2.07277 0.00000 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0.00520 D25 -3.14128 -0.00000 0.00001 -0.00001 -0.00000 -3.14128 D26 0.00700 0.00000 -0.00010 0.00011 0.00001 0.00702 D27 -3.14095 -0.00000 -0.00006 0.00003 -0.00003 -3.14098 D28 -0.00771 -0.00000 0.00013 -0.00017 -0.00004 -0.00775 D29 3.13882 -0.00000 0.00002 -0.00000 0.00001 3.13883 D30 -0.90681 -0.00000 0.00008 0.00003 0.00011 -0.90670 D31 1.26439 0.00000 0.00008 0.00003 0.00011 1.26450 D32 -2.97097 -0.00000 0.00007 0.00003 0.00010 -2.97088 D33 -2.97452 0.00000 0.00007 0.00005 0.00012 -2.97440 D34 -0.80332 0.00000 0.00008 0.00005 0.00012 -0.80320 D35 1.24450 -0.00000 0.00007 0.00004 0.00011 1.24461 D36 1.18743 0.00000 0.00006 0.00005 0.00011 1.18754 D37 -2.92455 0.00000 0.00007 0.00005 0.00011 -2.92444 D38 -0.87674 0.00000 0.00006 0.00004 0.00010 -0.87664 D39 1.15712 0.00000 -0.00007 0.00004 -0.00003 1.15709 D40 -0.92878 0.00000 -0.00004 0.00001 -0.00003 -0.92881 D41 -3.02848 0.00000 -0.00007 0.00003 -0.00004 -3.02851 D42 -3.07935 -0.00000 -0.00005 0.00000 -0.00005 -3.07940 D43 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1.05790 0.00000 0.00010 -0.00001 0.00009 1.05799 D62 -1.03073 0.00000 0.00009 -0.00001 0.00008 -1.03065 D63 1.96611 0.00000 0.00012 -0.00003 0.00008 1.96620 D64 -1.21116 0.00000 0.00008 0.00004 0.00012 -1.21104 D65 -2.13200 -0.00000 0.00011 -0.00003 0.00008 -2.13193 D66 0.97391 -0.00000 0.00007 0.00005 0.00012 0.97402 D67 -0.07120 0.00000 0.00010 -0.00002 0.00007 -0.07113 D68 3.03471 0.00000 0.00006 0.00005 0.00011 3.03482 D69 0.00144 -0.00000 -0.00003 0.00001 -0.00002 0.00142 D70 -3.13956 -0.00000 -0.00002 -0.00000 -0.00002 -3.13958 D71 3.13616 0.00000 0.00000 0.00000 0.00001 3.13617 D72 -0.00484 0.00000 0.00001 -0.00001 0.00000 -0.00484 D73 3.13915 0.00000 0.00002 -0.00000 0.00002 3.13917 D74 0.00558 0.00000 0.00003 0.00000 0.00003 0.00561 D75 0.00426 -0.00000 -0.00001 0.00000 -0.00000 0.00425 D76 -3.12931 0.00000 -0.00000 0.00001 0.00000 -3.12931 D77 -3.13909 -0.00000 -0.00000 -0.00001 -0.00001 -3.13910 D78 0.00273 -0.00000 -0.00000 -0.00001 -0.00001 0.00272 D79 0.00192 -0.00000 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-0.00000 -0.00000 -0.00001 3.14017 D116 -0.00040 -0.00000 -0.00001 -0.00000 -0.00001 -0.00042 D117 -0.00073 0.00000 0.00001 0.00000 0.00001 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00001 -0.00001 -3.14114 D119 3.13763 0.00000 0.00003 0.00001 0.00004 3.13767 D120 -0.00277 0.00000 0.00002 -0.00000 0.00002 -0.00275 D121 0.00143 -0.00000 -0.00001 -0.00000 -0.00002 0.00141 D122 -3.14135 0.00000 -0.00001 0.00001 -0.00000 -3.14136 D123 -3.14116 -0.00000 -0.00001 -0.00001 -0.00001 -3.14117 D124 -0.00076 0.00000 -0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002294 0.000006 NO RMS Displacement 0.000374 0.000004 NO Predicted change in Energy=-3.520295D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751852 -1.801067 2.573706 2 9 0 -3.571787 -1.088638 1.762048 3 9 0 -7.055781 -1.114440 -1.388133 4 8 0 -0.881536 0.248919 -1.298833 5 7 0 -2.097680 2.061153 0.693393 6 7 0 1.545439 -1.031326 0.247039 7 7 0 -1.780763 2.763230 -0.430078 8 7 0 -3.429082 3.811383 0.713960 9 7 0 8.644157 1.043193 -1.642108 10 6 0 -1.567111 -0.226813 -0.158145 11 6 0 -0.895885 -1.588515 0.252269 12 6 0 -1.417822 0.807681 0.993750 13 6 0 -3.056481 -0.467898 -0.479188 14 6 0 -0.813846 -2.555128 -0.943464 15 6 0 0.473741 -1.417736 0.869453 16 6 0 -3.985246 -0.883783 0.479303 17 6 0 -3.549109 -0.283529 -1.777140 18 6 0 2.657235 -1.002390 1.071321 19 6 0 -5.327668 -1.107882 0.209033 20 6 0 -4.888924 -0.495655 -2.100891 21 6 0 -3.082272 2.703333 1.354343 22 6 0 2.414553 -1.387346 2.368573 23 6 0 -5.757357 -0.904394 -1.096999 24 6 0 3.950161 -0.572989 0.507619 25 6 0 -2.609928 3.798000 -0.369633 26 6 0 5.138484 -0.616844 1.258688 27 6 0 4.007900 -0.103674 -0.816622 28 6 0 6.344629 -0.202557 0.711568 29 6 0 5.210035 0.312468 -1.373772 30 6 0 6.390302 0.267292 -0.612935 31 6 0 7.633441 0.695281 -1.181419 32 1 0 -1.542251 -2.027709 1.017394 33 1 0 -0.355664 1.018346 1.134353 34 1 0 -1.836007 0.425629 1.924233 35 1 0 -0.157244 -2.147920 -1.712972 36 1 0 -1.803880 -2.721183 -1.375110 37 1 0 -0.414987 -3.519417 -0.617104 38 1 0 -1.049442 1.210154 -1.366233 39 1 0 -2.849574 0.027337 -2.543479 40 1 0 -6.008090 -1.428039 0.988354 41 1 0 -5.259003 -0.349740 -3.109069 42 1 0 -3.501951 2.336991 2.280574 43 1 0 3.102606 -1.446753 3.198672 44 1 0 -2.615757 4.565004 -1.131419 45 1 0 5.127391 -0.983435 2.279580 46 1 0 3.094335 -0.069897 -1.397996 47 1 0 7.254718 -0.242004 1.300080 48 1 0 5.242748 0.674118 -2.395786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456478 0.000000 3 F 8.782184 4.697075 0.000000 4 O 4.676212 4.288998 6.323608 0.000000 5 N 5.154818 3.638159 6.244991 2.955023 0.000000 6 N 2.575977 5.337090 8.755665 3.149437 4.799476 7 N 6.022430 4.780175 6.616647 2.808043 1.362181 8 N 7.241440 5.012890 6.468035 4.820008 2.199172 9 N 9.388897 12.859326 15.849540 9.564911 11.039831 10 C 3.913934 2.906649 5.694405 1.413331 2.498281 11 C 2.854696 3.112837 6.392181 2.404639 3.867684 12 C 3.742902 2.970837 6.415176 2.419867 1.457262 13 C 5.059733 2.382015 4.151939 2.432289 2.947939 14 C 3.923073 4.132387 6.421453 2.827286 5.063357 15 C 1.768832 4.155878 7.866535 3.052209 4.329650 16 C 5.260041 1.363213 3.601208 3.752039 3.504481 17 C 6.303257 3.629678 3.624705 2.761924 3.702393 18 C 2.554512 6.267795 10.020187 4.439178 5.668981 19 C 6.559935 2.344215 2.353159 4.886989 4.550847 20 C 7.441392 4.124169 2.363511 4.154137 4.704927 21 C 6.039616 3.845112 6.155106 4.231635 1.348581 22 C 1.725635 6.024397 10.191885 5.195328 5.921032 23 C 7.526480 3.603444 1.347138 5.014429 5.039168 24 C 4.000759 7.643245 11.181136 5.223418 6.599212 25 C 7.163404 5.417423 6.703359 4.055457 2.099777 26 C 4.730137 8.737550 12.488129 6.597810 7.736491 27 C 4.997731 8.066681 11.124446 4.925792 6.651671 28 C 6.107531 10.011191 13.594530 7.514186 8.740554 29 C 6.318623 9.429573 12.348542 6.092363 7.793187 30 C 6.798890 10.330649 13.539101 7.304137 8.773270 31 C 8.227331 11.721923 14.801724 8.527476 10.003761 32 H 2.781435 2.356985 6.084376 3.314285 4.139114 33 H 3.353717 3.895745 7.470159 2.605562 2.077621 34 H 3.475198 2.309164 6.370998 3.366066 2.063584 35 H 4.395722 4.985673 6.983080 2.537903 5.222277 36 H 4.792863 3.953790 5.492199 3.110955 5.218789 37 H 3.807298 4.640521 7.104825 3.857821 5.974246 38 H 5.275911 4.629558 6.440521 0.978114 2.462735 39 H 6.519119 4.506057 4.508952 2.339106 3.896036 40 H 6.953366 2.578636 2.616045 5.858752 5.249073 41 H 8.398254 5.207729 2.602844 4.774680 5.501372 42 H 5.941741 3.465355 6.164536 4.902936 2.137103 43 H 2.458081 6.836640 11.150875 6.243095 6.754613 44 H 8.099111 6.422602 7.213584 4.654475 3.141276 45 H 4.460983 8.715193 12.723951 7.101474 7.999196 46 H 4.925301 7.447207 10.203725 3.989865 5.989349 47 H 6.807353 10.869379 14.586912 8.555348 9.650903 48 H 7.140766 9.904085 12.468685 6.236261 8.083858 6 7 8 9 10 6 N 0.000000 7 N 5.091244 0.000000 8 N 6.958139 2.263715 0.000000 9 N 7.633106 10.635154 12.608609 0.000000 10 C 3.240275 3.009975 4.531504 10.396396 0.000000 11 C 2.504107 4.492916 5.982403 10.076059 1.572647 12 C 3.566573 2.446055 3.625696 10.404165 1.555418 13 C 4.692816 3.474199 4.458103 11.854987 1.542535 14 C 3.050490 5.429864 7.079476 10.143462 2.570055 15 C 1.298171 4.924637 6.526859 8.894932 2.576690 16 C 5.537525 4.357456 4.733811 12.950500 2.585600 17 C 5.532713 3.771520 4.794611 12.265976 2.559820 18 C 1.384330 6.010817 7.768100 6.884064 4.467461 19 C 6.873638 5.289093 5.297051 14.257130 3.879806 20 C 6.870280 4.803397 5.348374 13.628016 3.857588 21 C 6.048926 2.209451 1.325950 12.216543 3.628923 22 C 2.320132 6.531493 7.994535 7.797503 4.856417 23 C 7.426532 5.450647 5.562284 14.542828 4.347266 24 C 2.461842 6.697247 8.585949 5.409895 5.568067 25 C 6.400762 1.327373 1.358442 11.656011 4.163090 26 C 3.755690 7.883705 9.659664 4.843561 6.864732 27 C 2.838244 6.471257 8.542777 4.846815 5.615114 28 C 4.892328 8.724748 10.565847 3.518454 7.959435 29 C 4.226355 7.467800 9.551720 3.521244 6.906394 30 C 5.089074 8.545727 10.523381 2.596359 7.985700 31 C 6.487329 9.667893 11.648260 1.163970 9.303091 32 H 3.334674 5.010505 6.143875 10.966599 2.150752 33 H 2.933031 2.742803 4.174168 9.418393 2.165312 34 H 4.045970 3.318164 3.932681 11.087562 2.198700 35 H 2.826226 5.329261 7.218602 9.362312 2.845323 36 H 4.087165 5.565286 7.048398 11.108704 2.785488 37 H 3.283384 6.432105 8.037234 10.194908 3.518420 38 H 3.789497 1.955316 4.093444 9.698962 1.947391 39 H 5.312617 3.618554 5.026505 11.573690 2.720133 40 H 7.600179 6.119557 5.846205 15.090217 4.741276 41 H 7.617640 5.381982 5.939622 14.049559 4.727910 42 H 6.399763 3.239106 2.152538 12.829236 4.032871 43 H 3.362958 7.398586 8.745554 7.767997 5.879007 44 H 7.108770 2.106059 2.152874 11.808879 5.000843 45 H 4.118725 8.312781 9.932505 5.643980 7.164589 46 H 2.455518 5.721018 7.879064 5.665606 4.826068 47 H 5.858992 9.678057 11.441899 3.498392 8.941550 48 H 4.854190 7.586705 9.732090 3.503403 7.224465 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541453 2.545947 0.000000 14 C 1.539756 3.927603 3.098628 0.000000 15 C 1.511938 2.923344 3.896600 2.497640 0.000000 16 C 3.176844 3.117270 1.397952 3.856869 4.507758 17 C 3.586235 3.662096 1.400483 3.651964 4.947140 18 C 3.693109 4.459649 5.944435 4.303342 2.231796 19 C 4.457979 4.424031 2.457950 4.878254 5.847094 20 C 4.761939 4.829496 2.447149 4.710343 6.199302 21 C 4.941135 2.548316 3.663223 6.170663 5.464755 22 C 3.934236 4.625514 6.235971 4.770310 2.452557 23 C 5.091409 5.112142 2.804809 5.214096 6.554161 24 C 4.957889 5.563975 7.076572 5.360063 3.595834 25 C 5.686761 3.495989 4.290606 6.627023 6.184517 26 C 6.194404 6.714508 8.378535 6.636012 4.748975 27 C 5.233965 5.791932 7.081807 5.410632 4.130362 28 C 7.386263 7.832998 9.479935 7.714757 5.997409 29 C 6.598485 7.055415 8.351319 6.685462 5.518890 30 C 7.568430 7.990011 9.476292 7.744356 6.327914 31 C 8.945423 9.309638 10.775924 9.054194 7.741590 32 H 1.093661 2.838217 2.639253 2.157246 2.111439 33 H 2.804575 1.091938 3.479489 4.158962 2.587002 34 H 2.781379 1.089331 2.839785 4.260682 3.137752 35 H 2.172716 4.201307 3.570752 1.090452 2.756851 36 H 2.180769 4.267718 2.729281 1.092731 3.453200 37 H 2.171510 4.724860 4.038351 1.093368 2.723372 38 H 3.236615 2.422232 2.762410 3.796259 3.771496 39 H 3.774133 3.894976 2.132924 3.656960 4.978028 40 H 5.167418 5.105784 3.433299 5.655301 6.482929 41 H 5.645348 5.738241 3.432396 5.414148 7.059292 42 H 5.129834 2.887611 3.960067 6.446174 5.647598 43 H 4.968835 5.511662 7.240107 5.807269 3.512411 44 H 6.537458 4.479829 5.094089 7.347006 7.024362 45 H 6.384040 6.906610 8.651724 6.939490 4.881960 46 H 4.577274 5.181714 6.231785 4.653692 3.718267 47 H 8.327264 8.741203 10.466023 8.688253 6.895610 48 H 7.057940 7.474623 8.593878 7.015667 6.146631 16 17 18 19 20 16 C 0.000000 17 C 2.375300 0.000000 18 C 6.669866 6.866527 0.000000 19 C 1.387575 2.790647 8.032021 0.000000 20 C 2.761281 1.394603 8.201478 2.429623 0.000000 21 C 3.801112 4.352639 6.837721 4.569343 5.043427 22 C 6.691811 7.346469 1.374754 8.042617 8.608832 23 C 2.371820 2.392577 8.690028 1.389878 1.388899 24 C 7.941542 7.844932 1.474382 9.298031 9.216276 25 C 4.952907 4.418373 7.270702 5.638142 5.160093 26 C 9.160849 9.208780 2.518005 10.530111 10.575934 27 C 8.135009 7.619929 2.489240 9.445276 8.997582 28 C 10.354918 10.202268 3.790254 11.718134 11.583978 29 C 9.456114 8.788658 3.771487 10.750156 10.157300 30 C 10.496188 10.022508 4.287727 11.826985 11.402502 31 C 11.842522 11.241102 5.720100 13.159601 12.612430 32 H 2.750697 3.857338 4.323178 3.978557 4.824014 33 H 4.149826 4.513287 3.628348 5.486154 5.771434 34 H 2.902001 4.139781 4.791234 4.181538 5.135240 35 H 4.588868 3.871023 4.121386 5.613294 5.026854 36 H 3.401947 3.024832 5.370365 4.186805 3.872625 37 H 4.571151 4.651814 4.315641 5.534658 5.600078 38 H 4.050866 2.940793 4.957467 5.114486 4.265106 39 H 3.355160 1.083172 6.667238 3.873757 2.151361 40 H 2.155747 3.873557 8.676170 1.082966 3.415451 41 H 3.845006 2.168446 8.975993 3.404306 1.083823 42 H 3.721766 4.830569 7.109806 4.414938 5.398594 43 H 7.612460 8.387914 2.218431 8.951105 9.636104 44 H 5.844588 4.979596 7.978245 6.429067 5.631824 45 H 9.289299 9.603566 2.749894 10.658842 10.943172 46 H 7.369337 6.657682 2.675468 8.636556 8.025444 47 H 11.288150 11.233596 4.665550 12.659248 12.613445 48 H 9.790253 8.865470 4.638576 11.031514 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926572 0.000000 23 C 5.116723 8.889518 0.000000 24 C 7.804252 2.546453 9.844823 0.000000 25 C 2.096068 7.722111 5.705075 7.931576 0.000000 26 C 8.866429 3.040612 11.151291 1.406463 9.065328 27 C 7.928614 3.785768 9.802041 1.406131 7.695356 28 C 9.885536 4.426611 12.256490 2.431520 9.866993 29 C 9.051033 4.970838 11.038162 2.431243 8.620270 30 C 9.976680 5.237729 12.213631 2.813539 9.671052 31 C 11.193251 6.646546 13.486272 4.245928 10.733707 32 H 4.986778 4.229899 4.847640 5.704618 6.082981 33 H 3.212782 3.871015 6.152573 4.633063 3.882030 34 H 2.658173 4.642367 5.125797 6.040181 4.151345 35 H 6.441961 4.883812 5.769492 4.927698 6.570707 36 H 6.205608 5.795641 4.359821 6.424049 6.645333 37 H 7.051498 4.633173 5.967374 5.385254 7.643534 38 H 3.709921 5.717958 5.168003 5.629117 3.182024 39 H 4.733722 7.337616 3.378702 7.477031 4.359007 40 H 5.075686 8.535078 2.164664 10.006447 6.379899 41 H 5.829362 9.484969 2.145792 9.896412 5.632571 42 H 1.080851 6.991670 5.196291 8.194225 3.154972 43 H 7.673165 1.079820 9.861333 2.953571 8.536585 44 H 3.140457 8.543093 6.307548 8.496864 1.081040 45 H 9.046927 2.744185 11.396721 2.166606 9.473466 46 H 7.308669 4.047817 8.896034 2.148700 6.968269 47 H 10.748549 5.087306 13.247597 3.414328 10.789848 48 H 9.353456 5.911636 11.188425 3.414061 8.690711 26 27 28 29 30 26 C 0.000000 27 C 2.418363 0.000000 28 C 1.387717 2.793823 0.000000 29 C 2.792595 1.388783 2.429238 0.000000 30 C 2.419032 2.419700 1.406113 1.404972 0.000000 31 C 3.728351 3.730409 2.459787 2.460984 1.432390 32 H 6.832348 6.153836 8.101085 7.535745 8.417268 33 H 5.733670 4.909778 6.823729 6.145401 7.008934 34 H 7.083307 6.476396 8.293852 7.780511 8.610138 35 H 6.262563 4.725549 7.206745 5.914072 7.064962 36 H 7.717614 6.398441 8.780427 7.641861 8.755371 37 H 6.540992 5.591872 7.645870 6.848121 7.787885 38 H 6.965527 5.254039 7.809308 6.323524 7.536992 39 H 8.870204 7.072775 9.756103 8.149037 9.442452 40 H 11.179322 10.263134 12.416443 11.595487 12.615800 41 H 11.280797 9.549416 12.217332 10.632522 11.929699 42 H 9.188390 8.482177 10.289131 9.661865 10.512503 43 H 2.932079 4.329666 4.271349 5.333231 5.317448 44 H 9.627690 8.109777 10.315753 8.909872 9.992411 45 H 1.084773 3.407889 2.133096 3.877264 3.394983 46 H 3.396420 1.083392 3.877147 2.150110 3.404911 47 H 2.149572 3.878323 1.084511 3.411400 2.160144 48 H 3.877194 2.150248 3.411503 1.084608 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.820528 0.000000 33 H 8.324239 3.271104 0.000000 34 H 9.969365 2.632017 1.779506 0.000000 35 H 8.310301 3.063917 4.262848 4.761372 0.000000 36 H 10.038564 2.504682 4.730625 4.559509 1.776004 37 H 9.102709 2.483445 4.864403 4.903170 1.774362 38 H 8.700098 4.050715 2.602124 3.472943 3.491834 39 H 10.592212 4.314177 4.552816 4.598522 3.559512 40 H 13.975255 4.506014 6.160847 4.660281 6.484426 41 H 13.077576 5.801510 6.627294 6.136141 5.586634 42 H 11.776143 4.948399 3.598857 2.560401 6.873857 43 H 6.655973 5.164317 4.722050 5.433222 5.936539 44 H 10.955515 7.016671 4.777083 5.203792 7.172576 45 H 4.590957 6.867877 5.948324 7.113413 6.724869 46 H 4.608241 5.582568 4.415830 5.965822 3.871712 47 H 2.679510 8.980830 7.715819 9.136552 8.224851 48 H 2.681520 8.061381 6.627411 8.296571 6.131072 36 37 38 39 40 36 H 0.000000 37 H 1.772223 0.000000 38 H 4.003082 4.830380 0.000000 39 H 3.164320 4.713554 2.454677 0.000000 40 H 4.993352 6.183377 6.090347 4.956630 0.000000 41 H 4.535221 6.302478 4.815719 2.503483 4.302643 42 H 6.467812 7.226576 4.536933 5.388097 4.703830 43 H 6.827683 5.588340 6.718409 8.400814 9.375000 44 H 7.335329 8.394390 3.709919 4.758047 7.205409 45 H 8.026147 6.748328 7.500470 9.376328 11.218906 46 H 5.569771 4.982401 4.337099 6.054060 9.507542 47 H 9.765304 8.558119 8.841780 10.813982 13.319381 48 H 7.888271 7.263567 6.398357 8.119471 11.935360 41 42 43 44 45 41 H 0.000000 42 H 6.273278 0.000000 43 H 10.531265 7.666797 0.000000 44 H 5.920520 4.170261 9.358984 0.000000 45 H 11.718203 9.246121 2.271376 10.118124 0.000000 46 H 8.531374 7.926915 4.798454 7.359247 4.300283 47 H 13.268210 11.104886 4.721875 11.244812 2.456555 48 H 10.575624 10.055011 6.354232 8.859668 4.961838 46 47 48 46 H 0.000000 47 H 4.961655 0.000000 48 H 2.482906 4.306591 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694233 0.0623821 0.0590900 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6541774640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000002 -0.000025 0.000022 Rot= 1.000000 -0.000014 -0.000002 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2869 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2596. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1452 732. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 6 cycles NFock= 6 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 -0.000001330 0.000000443 -0.000007933 2 9 -0.000000954 -0.000000174 -0.000002507 3 9 0.000000831 -0.000000353 0.000000725 4 8 0.000003703 -0.000000772 -0.000002887 5 7 0.000004994 0.000004315 0.000004788 6 7 0.000006473 0.000001288 -0.000004963 7 7 -0.000000140 -0.000004199 -0.000006994 8 7 -0.000000639 0.000002866 0.000001807 9 7 0.000001283 0.000001301 -0.000000910 10 6 -0.000002414 -0.000001508 0.000004090 11 6 -0.000001657 0.000000734 -0.000000589 12 6 0.000000816 0.000000340 0.000002154 13 6 0.000000868 0.000001414 -0.000008601 14 6 0.000001438 -0.000002010 -0.000003494 15 6 -0.000002935 -0.000003756 0.000013269 16 6 -0.000005931 -0.000002892 0.000006847 17 6 0.000001717 0.000000082 0.000002487 18 6 -0.000006342 -0.000000434 -0.000001972 19 6 0.000006787 -0.000000274 0.000005186 20 6 -0.000003073 -0.000000361 0.000001178 21 6 -0.000004506 -0.000005468 -0.000003856 22 6 0.000003755 -0.000000716 0.000001949 23 6 -0.000000260 0.000001867 -0.000006777 24 6 0.000001985 0.000000793 0.000000876 25 6 -0.000002440 -0.000000628 0.000010350 26 6 0.000002349 -0.000000366 0.000001530 27 6 0.000000123 0.000002126 -0.000005151 28 6 0.000000118 -0.000001364 0.000003997 29 6 -0.000000762 0.000000629 -0.000000281 30 6 0.000000051 0.000001665 -0.000003615 31 6 -0.000003869 0.000000326 0.000002760 32 1 0.000001610 0.000000660 -0.000001650 33 1 -0.000000456 -0.000000799 0.000000357 34 1 -0.000000117 0.000000077 -0.000000341 35 1 -0.000000231 0.000000736 -0.000000714 36 1 0.000000608 0.000000612 -0.000000195 37 1 -0.000000684 0.000000985 -0.000000562 38 1 -0.000001218 0.000001771 0.000000437 39 1 0.000000090 0.000000336 0.000000120 40 1 -0.000001051 -0.000001068 -0.000000718 41 1 -0.000000293 0.000000675 -0.000000416 42 1 0.000000349 0.000000874 0.000000671 43 1 0.000000295 -0.000001082 -0.000000732 44 1 0.000000500 -0.000000816 0.000001479 45 1 0.000000047 -0.000000021 -0.000001067 46 1 0.000001213 0.000000836 0.000000390 47 1 0.000000060 0.000000021 0.000000035 48 1 -0.000000758 0.000001290 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013269 RMS 0.000002944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006549 RMS 0.000001380 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.70D-09 DEPred=-3.52D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.50D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00088 0.00240 0.00304 0.00438 0.00635 Eigenvalues --- 0.00734 0.00952 0.01191 0.01359 0.01448 Eigenvalues --- 0.01614 0.01744 0.01901 0.01937 0.01994 Eigenvalues --- 0.02017 0.02081 0.02088 0.02110 0.02124 Eigenvalues --- 0.02128 0.02130 0.02144 0.02161 0.02167 Eigenvalues --- 0.02190 0.02198 0.02226 0.02233 0.02244 Eigenvalues --- 0.02389 0.02398 0.02443 0.02818 0.03407 Eigenvalues --- 0.03782 0.04804 0.04874 0.05314 0.05530 Eigenvalues --- 0.05631 0.05778 0.05807 0.06395 0.06994 Eigenvalues --- 0.07266 0.08095 0.08230 0.09433 0.12876 Eigenvalues --- 0.14616 0.15408 0.15975 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16058 0.16147 0.16188 0.16342 0.17191 Eigenvalues --- 0.18014 0.18995 0.19726 0.21938 0.22196 Eigenvalues --- 0.22490 0.22712 0.23543 0.23884 0.23983 Eigenvalues --- 0.24349 0.24628 0.24802 0.24996 0.25018 Eigenvalues --- 0.25183 0.25523 0.25784 0.25992 0.26192 Eigenvalues --- 0.26569 0.27404 0.27691 0.28637 0.30258 Eigenvalues --- 0.31179 0.31778 0.32813 0.34216 0.34426 Eigenvalues --- 0.34534 0.34644 0.34695 0.34810 0.35137 Eigenvalues --- 0.35301 0.35431 0.35451 0.35510 0.35542 Eigenvalues --- 0.35630 0.35643 0.35740 0.35911 0.36070 Eigenvalues --- 0.36515 0.40920 0.41151 0.41594 0.41947 Eigenvalues --- 0.42186 0.42493 0.43901 0.44545 0.45311 Eigenvalues --- 0.45689 0.46147 0.46607 0.47011 0.47101 Eigenvalues --- 0.47785 0.47945 0.48480 0.50250 0.51175 Eigenvalues --- 0.51868 0.53441 0.54010 0.54906 0.59799 Eigenvalues --- 0.61629 0.66681 1.25998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.50036266D-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: 1.29245 -0.29245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011591 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 3.34261 -0.00001 -0.00001 -0.00002 -0.00003 3.34258 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57610 -0.00000 -0.00000 -0.00001 -0.00001 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54573 R5 2.67081 0.00000 0.00000 0.00001 0.00001 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00001 0.00000 0.00001 2.57416 R8 2.75383 -0.00000 0.00000 -0.00000 0.00000 2.75383 R9 2.54845 0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45319 0.00001 -0.00000 0.00001 0.00001 2.45320 R11 2.61600 -0.00000 -0.00000 -0.00000 -0.00001 2.61600 R12 2.50837 0.00000 0.00000 0.00000 0.00000 2.50837 R13 2.50568 -0.00000 -0.00000 0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 -0.00000 -0.00000 -0.00001 2.56708 R15 2.19958 0.00000 -0.00000 0.00000 -0.00000 2.19958 R16 2.97187 0.00000 -0.00000 -0.00000 -0.00001 2.97187 R17 2.93931 0.00000 -0.00000 0.00000 0.00000 2.93931 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90972 0.00000 0.00000 0.00000 0.00001 2.90972 R20 2.85715 0.00000 0.00000 0.00000 0.00001 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R23 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R24 2.64175 0.00001 0.00000 0.00001 0.00001 2.64176 R25 2.64653 -0.00000 -0.00000 -0.00000 -0.00001 2.64652 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62214 -0.00000 -0.00000 -0.00001 -0.00001 2.62213 R30 2.63542 0.00000 0.00000 0.00000 0.00001 2.63542 R31 2.04690 0.00000 0.00000 -0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78618 0.00000 0.00000 0.00000 0.00001 2.78618 R34 2.62649 0.00000 0.00000 0.00001 0.00001 2.62650 R35 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R36 2.62464 -0.00000 -0.00000 -0.00001 -0.00001 2.62463 R37 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 -0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65720 0.00000 -0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 -0.00000 -0.00001 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 R47 2.65717 0.00000 0.00000 0.00000 0.00001 2.65717 R48 2.04943 0.00000 0.00000 -0.00000 0.00000 2.04943 R49 2.65501 0.00000 -0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70683 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55580 0.00000 0.00000 0.00001 0.00001 1.55581 A2 1.87878 -0.00000 0.00000 -0.00001 -0.00001 1.87877 A3 2.09992 0.00000 -0.00000 -0.00000 -0.00000 2.09992 A4 1.90567 0.00000 -0.00000 0.00001 0.00001 1.90568 A5 2.27732 -0.00000 0.00000 -0.00001 -0.00001 2.27731 A6 1.96466 -0.00000 0.00000 -0.00000 -0.00000 1.96465 A7 1.79149 -0.00000 0.00000 -0.00001 -0.00001 1.79147 A8 1.79189 -0.00000 0.00000 -0.00001 -0.00000 1.79188 A9 1.87030 -0.00000 -0.00000 -0.00000 -0.00001 1.87029 A10 1.90422 0.00000 -0.00000 -0.00001 -0.00001 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00001 0.00001 1.91948 A13 1.90825 0.00000 0.00000 0.00000 0.00001 1.90826 A14 1.92917 -0.00000 -0.00000 0.00000 0.00000 1.92917 A15 1.94297 -0.00000 -0.00000 0.00000 -0.00000 1.94297 A16 1.97726 0.00000 0.00000 0.00001 0.00001 1.97727 A17 1.85255 -0.00000 0.00000 -0.00000 0.00000 1.85255 A18 1.91734 -0.00000 0.00000 -0.00000 -0.00000 1.91734 A19 1.89936 0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 -0.00001 -0.00000 -0.00001 1.87041 A21 1.95483 -0.00000 0.00000 -0.00001 -0.00000 1.95483 A22 1.89062 0.00000 -0.00000 0.00000 0.00000 1.89062 A23 1.87406 -0.00000 -0.00000 -0.00000 -0.00001 1.87405 A24 1.89340 -0.00000 -0.00000 0.00000 -0.00000 1.89340 A25 1.94171 0.00000 -0.00000 0.00001 0.00000 1.94172 A26 1.90826 -0.00000 0.00000 0.00000 0.00001 1.90827 A27 2.14751 -0.00000 -0.00001 -0.00000 -0.00001 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00001 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92374 0.00000 -0.00001 0.00000 -0.00000 1.92374 A31 1.93252 -0.00000 -0.00000 -0.00000 -0.00000 1.93251 A32 1.91909 -0.00000 0.00000 -0.00000 -0.00000 1.91909 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89687 0.00000 0.00000 0.00000 0.00001 1.89688 A35 1.89062 0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10744 0.00000 0.00000 0.00001 0.00001 2.10745 A38 2.19659 -0.00000 -0.00000 -0.00001 -0.00001 2.19659 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04029 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16187 -0.00000 -0.00000 -0.00000 -0.00001 2.16187 A42 2.13301 0.00000 -0.00000 0.00000 -0.00000 2.13301 A43 2.05591 -0.00000 -0.00000 0.00000 -0.00000 2.05591 A44 2.09423 -0.00000 0.00001 -0.00000 0.00000 2.09424 A45 1.99791 0.00000 -0.00000 0.00000 0.00000 1.99791 A46 2.07455 0.00000 -0.00000 0.00001 0.00000 2.07456 A47 2.21072 -0.00000 0.00000 -0.00001 -0.00001 2.21071 A48 2.04708 0.00000 -0.00000 0.00000 0.00000 2.04708 A49 2.11230 0.00000 0.00000 0.00001 0.00001 2.11231 A50 2.12380 -0.00000 0.00000 -0.00001 -0.00001 2.12380 A51 2.06880 -0.00000 -0.00000 -0.00000 -0.00000 2.06880 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 0.00000 -0.00000 0.00000 0.00000 2.09263 A54 1.93071 0.00000 -0.00000 0.00000 0.00000 1.93071 A55 2.14371 0.00000 0.00001 0.00001 0.00001 2.14372 A56 2.20875 -0.00000 -0.00001 -0.00001 -0.00001 2.20873 A57 1.92772 -0.00000 -0.00000 -0.00001 -0.00001 1.92771 A58 2.10526 0.00000 0.00000 0.00000 0.00001 2.10527 A59 2.25019 0.00000 0.00000 0.00000 0.00000 2.25020 A60 2.06943 -0.00000 -0.00000 -0.00000 -0.00001 2.06942 A61 2.08557 0.00000 -0.00000 0.00000 0.00000 2.08557 A62 2.12819 0.00000 0.00000 0.00000 0.00001 2.12819 A63 2.12665 -0.00000 0.00000 -0.00001 -0.00000 2.12664 A64 2.08665 0.00000 -0.00000 0.00000 0.00000 2.08665 A65 2.06989 0.00000 -0.00000 0.00000 0.00000 2.06989 A66 2.00500 0.00000 -0.00000 0.00001 0.00001 2.00501 A67 2.12279 -0.00000 0.00000 -0.00001 -0.00001 2.12277 A68 2.15539 -0.00000 0.00000 -0.00000 -0.00000 2.15539 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11123 A70 2.09955 0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 0.00000 -0.00000 0.00000 -0.00000 2.07238 A72 2.10990 -0.00000 -0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 0.00000 -0.00000 0.00000 0.00000 2.07277 A74 2.10052 0.00000 0.00000 -0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 -0.00000 0.00000 -0.00000 2.08984 A78 2.09472 -0.00000 0.00000 -0.00000 0.00000 2.09472 A79 2.09907 -0.00000 -0.00000 -0.00000 -0.00000 2.09907 A80 2.08939 0.00000 -0.00000 0.00000 0.00000 2.08940 A81 2.08697 0.00000 -0.00000 0.00000 -0.00000 2.08697 A82 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 -0.00000 0.00000 -0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00001 3.14048 A85 3.14113 0.00000 -0.00000 0.00001 0.00000 3.14113 D1 0.00624 0.00000 -0.00000 0.00001 0.00000 0.00624 D2 3.11636 -0.00000 0.00001 -0.00002 -0.00001 3.11635 D3 -0.00390 0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13390 0.00000 0.00002 0.00001 0.00003 3.13392 D5 -2.78340 -0.00000 0.00002 -0.00004 -0.00002 -2.78342 D6 -0.70584 -0.00000 0.00002 -0.00004 -0.00002 -0.70585 D7 1.42050 -0.00000 0.00002 -0.00004 -0.00002 1.42048 D8 3.11857 0.00000 -0.00004 0.00004 -0.00000 3.11856 D9 -0.00046 0.00000 -0.00001 0.00011 0.00010 -0.00035 D10 -0.99650 0.00000 -0.00002 0.00006 0.00005 -0.99646 D11 1.09103 0.00000 -0.00002 0.00006 0.00005 1.09107 D12 -3.13310 0.00000 -0.00002 0.00007 0.00005 -3.13304 D13 2.11706 -0.00000 -0.00006 -0.00003 -0.00008 2.11698 D14 -2.07859 -0.00000 -0.00006 -0.00003 -0.00009 -2.07868 D15 -0.01953 -0.00000 -0.00005 -0.00003 -0.00008 -0.01961 D16 -0.00438 -0.00000 0.00000 -0.00010 -0.00009 -0.00448 D17 -3.13985 -0.00000 0.00002 -0.00003 -0.00001 -3.13987 D18 -3.12036 -0.00000 0.00004 -0.00001 0.00003 -3.12033 D19 0.02735 0.00000 0.00005 0.00005 0.00011 0.02746 D20 -0.00674 -0.00000 0.00001 -0.00002 -0.00001 -0.00675 D21 -3.11497 0.00000 -0.00001 0.00001 0.00001 -3.11496 D22 0.00371 0.00000 -0.00000 0.00002 0.00001 0.00372 D23 -3.13381 0.00000 -0.00001 0.00001 -0.00000 -3.13381 D24 0.00520 -0.00000 0.00001 -0.00010 -0.00008 0.00512 D25 -3.14128 -0.00000 -0.00000 -0.00003 -0.00003 -3.14131 D26 0.00702 0.00000 0.00000 0.00004 0.00004 0.00706 D27 -3.14098 -0.00000 -0.00001 -0.00003 -0.00004 -3.14102 D28 -0.00775 0.00000 -0.00001 0.00004 0.00003 -0.00772 D29 3.13883 -0.00000 0.00000 -0.00003 -0.00003 3.13881 D30 -0.90670 0.00000 0.00003 -0.00007 -0.00004 -0.90674 D31 1.26450 -0.00000 0.00003 -0.00007 -0.00003 1.26447 D32 -2.97088 0.00000 0.00003 -0.00007 -0.00004 -2.97091 D33 -2.97440 -0.00000 0.00003 -0.00006 -0.00003 -2.97443 D34 -0.80320 -0.00000 0.00004 -0.00006 -0.00002 -0.80322 D35 1.24461 -0.00000 0.00003 -0.00006 -0.00002 1.24458 D36 1.18754 -0.00000 0.00003 -0.00007 -0.00004 1.18750 D37 -2.92444 -0.00000 0.00003 -0.00007 -0.00004 -2.92448 D38 -0.87664 -0.00000 0.00003 -0.00007 -0.00004 -0.87668 D39 1.15709 0.00000 -0.00001 0.00004 0.00003 1.15712 D40 -0.92881 0.00000 -0.00001 0.00004 0.00003 -0.92878 D41 -3.02851 0.00000 -0.00001 0.00004 0.00003 -3.02849 D42 -3.07940 0.00000 -0.00001 0.00004 0.00003 -3.07938 D43 1.11788 -0.00000 -0.00001 0.00004 0.00002 1.11791 D44 -0.98182 -0.00000 -0.00002 0.00003 0.00002 -0.98180 D45 -0.97069 0.00000 -0.00001 0.00005 0.00004 -0.97065 D46 -3.05659 0.00000 -0.00001 0.00005 0.00004 -3.05655 D47 1.12689 0.00000 -0.00001 0.00004 0.00003 1.12692 D48 -3.09142 0.00000 -0.00001 0.00005 0.00004 -3.09138 D49 0.05733 -0.00000 -0.00002 0.00004 0.00002 0.05735 D50 1.13556 0.00000 -0.00001 0.00005 0.00004 1.13561 D51 -1.99888 0.00000 -0.00001 0.00004 0.00003 -1.99885 D52 -0.97981 0.00000 -0.00001 0.00004 0.00002 -0.97978 D53 2.16894 0.00000 -0.00002 0.00003 0.00001 2.16895 D54 1.12588 0.00000 0.00002 0.00002 0.00004 1.12592 D55 -0.97781 0.00000 0.00002 0.00002 0.00004 -0.97777 D56 -3.06645 0.00000 0.00002 0.00003 0.00004 -3.06641 D57 -1.07872 -0.00000 0.00001 0.00001 0.00002 -1.07869 D58 3.10078 -0.00000 0.00002 0.00001 0.00003 3.10080 D59 1.01213 -0.00000 0.00002 0.00001 0.00003 1.01217 D60 -3.12150 -0.00000 0.00002 0.00002 0.00004 -3.12147 D61 1.05799 -0.00000 0.00003 0.00002 0.00004 1.05803 D62 -1.03065 0.00000 0.00002 0.00002 0.00005 -1.03061 D63 1.96620 0.00000 0.00002 0.00003 0.00006 1.96626 D64 -1.21104 0.00000 0.00004 0.00000 0.00004 -1.21100 D65 -2.13193 0.00000 0.00002 0.00004 0.00006 -2.13186 D66 0.97402 -0.00000 0.00003 0.00001 0.00004 0.97407 D67 -0.07113 0.00000 0.00002 0.00003 0.00005 -0.07107 D68 3.03482 -0.00000 0.00003 0.00000 0.00004 3.03486 D69 0.00142 -0.00000 -0.00000 -0.00000 -0.00001 0.00141 D70 -3.13958 -0.00000 -0.00001 -0.00001 -0.00001 -3.13960 D71 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D72 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00484 D73 3.13917 0.00000 0.00001 0.00001 0.00001 3.13918 D74 0.00561 0.00000 0.00001 0.00001 0.00001 0.00562 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12931 0.00000 0.00000 0.00000 0.00000 -3.12930 D77 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 D78 0.00272 -0.00000 -0.00000 -0.00000 -0.00001 0.00272 D79 0.00192 -0.00000 -0.00000 -0.00000 -0.00000 0.00192 D80 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D81 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00088 D82 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D83 3.13250 -0.00000 -0.00000 -0.00000 -0.00000 3.13250 D84 -0.00825 -0.00000 -0.00000 0.00000 -0.00000 -0.00825 D85 0.00111 -0.00000 0.00000 -0.00001 -0.00001 0.00109 D86 -3.13628 -0.00000 -0.00002 -0.00002 -0.00004 -3.13632 D87 3.13825 -0.00000 0.00001 0.00000 0.00001 3.13826 D88 0.00086 -0.00000 -0.00002 -0.00000 -0.00002 0.00084 D89 -3.05545 0.00000 -0.00019 -0.00002 -0.00021 -3.05566 D90 0.08713 -0.00000 -0.00019 -0.00002 -0.00021 0.08692 D91 0.09077 -0.00000 -0.00020 -0.00003 -0.00023 0.09054 D92 -3.04984 -0.00000 -0.00019 -0.00004 -0.00023 -3.05007 D93 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 0.00000 -0.00000 0.00000 0.00000 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-0.00000 3.14017 D116 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 -0.00000 0.00001 0.00000 0.00001 3.13768 D120 -0.00275 -0.00000 0.00001 0.00000 0.00001 -0.00274 D121 0.00141 0.00000 -0.00001 0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000644 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-1.462800D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751908 -1.801189 2.573674 2 9 0 -3.571825 -1.088574 1.762047 3 9 0 -7.055753 -1.114337 -1.388202 4 8 0 -0.881489 0.248956 -1.298775 5 7 0 -2.097710 2.061148 0.693453 6 7 0 1.545449 -1.031316 0.247046 7 7 0 -1.780850 2.763211 -0.430048 8 7 0 -3.429212 3.811300 0.714000 9 7 0 8.644162 1.043187 -1.642150 10 6 0 -1.567096 -0.226796 -0.158105 11 6 0 -0.895877 -1.588504 0.252291 12 6 0 -1.417823 0.807689 0.993799 13 6 0 -3.056461 -0.467867 -0.479189 14 6 0 -0.813866 -2.555111 -0.943453 15 6 0 0.473761 -1.417757 0.869466 16 6 0 -3.985255 -0.883727 0.479295 17 6 0 -3.549057 -0.283501 -1.777149 18 6 0 2.657261 -1.002426 1.071304 19 6 0 -5.327672 -1.107799 0.208998 20 6 0 -4.888873 -0.495603 -2.100927 21 6 0 -3.082373 2.703251 1.354369 22 6 0 2.414610 -1.387465 2.368538 23 6 0 -5.757328 -0.904313 -1.097049 24 6 0 3.950182 -0.573003 0.507598 25 6 0 -2.610037 3.797964 -0.369572 26 6 0 5.138473 -0.616668 1.258730 27 6 0 4.007947 -0.103862 -0.816705 28 6 0 6.344613 -0.202383 0.711606 29 6 0 5.210080 0.312280 -1.373857 30 6 0 6.390316 0.267283 -0.612964 31 6 0 7.633451 0.695274 -1.181450 32 1 0 -1.542234 -2.027699 1.017421 33 1 0 -0.355669 1.018375 1.134399 34 1 0 -1.836002 0.425626 1.924281 35 1 0 -0.157243 -2.147918 -1.712950 36 1 0 -1.803904 -2.721119 -1.375108 37 1 0 -0.415054 -3.519420 -0.617097 38 1 0 -1.049410 1.210190 -1.366165 39 1 0 -2.849496 0.027341 -2.543474 40 1 0 -6.008122 -1.427938 0.988302 41 1 0 -5.258929 -0.349690 -3.109114 42 1 0 -3.502040 2.336908 2.280605 43 1 0 3.102686 -1.446951 3.198613 44 1 0 -2.615894 4.564967 -1.131359 45 1 0 5.127355 -0.983094 2.279681 46 1 0 3.094406 -0.070219 -1.398123 47 1 0 7.254678 -0.241680 1.300167 48 1 0 5.242812 0.673792 -2.395921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456593 0.000000 3 F 8.782243 4.697072 0.000000 4 O 4.676210 4.289000 6.323615 0.000000 5 N 5.154920 3.638084 6.244933 2.955031 0.000000 6 N 2.575968 5.337134 8.755661 3.149394 4.799502 7 N 6.022537 4.780075 6.616498 2.808027 1.362185 8 N 7.241559 5.012734 6.467841 4.820005 2.199171 9 N 9.388893 12.859366 15.849503 9.564871 11.039887 10 C 3.913963 2.906645 5.694403 1.413338 2.498278 11 C 2.854689 3.112875 6.392192 2.404636 3.867685 12 C 3.742991 2.970815 6.415167 2.419862 1.457262 13 C 5.059782 2.382020 4.151935 2.432295 2.947917 14 C 3.923038 4.132409 6.421432 2.827299 5.063355 15 C 1.768815 4.155938 7.866556 3.052196 4.329690 16 C 5.260121 1.363209 3.601206 3.752048 3.504422 17 C 6.303280 3.629679 3.624705 2.761932 3.702386 18 C 2.554507 6.267859 10.020196 4.439142 5.669039 19 C 6.560014 2.344213 2.353158 4.886994 4.550778 20 C 7.441428 4.124172 2.363510 4.154148 4.704905 21 C 6.039734 3.844958 6.154952 4.231622 1.348580 22 C 1.725638 6.024498 10.191932 5.195318 5.921138 23 C 7.526537 3.603444 1.347140 5.014432 5.039114 24 C 4.000758 7.643300 11.181132 5.223375 6.599264 25 C 7.163510 5.417295 6.703186 4.055460 2.099770 26 C 4.730129 8.737581 12.488118 6.597733 7.736445 27 C 4.997737 8.066756 11.124438 4.925795 6.651834 28 C 6.107522 10.011219 13.594509 7.514113 8.740522 29 C 6.318627 9.429641 12.348526 6.092361 7.793337 30 C 6.798888 10.330696 13.539079 7.304097 8.773327 31 C 8.227327 11.721967 14.801695 8.527437 10.003818 32 H 2.781424 2.357046 6.084418 3.314288 4.139104 33 H 3.353830 3.895746 7.470148 2.605537 2.077623 34 H 3.475298 2.309155 6.371014 3.366065 2.063579 35 H 4.395670 4.985698 6.983064 2.537928 5.222301 36 H 4.792841 3.953794 5.492161 3.110951 5.218749 37 H 3.807248 4.640533 7.104781 3.857837 5.974246 38 H 5.275934 4.629536 6.440502 0.978115 2.462741 39 H 6.519113 4.506056 4.508956 2.339111 3.896056 40 H 6.953469 2.578642 2.616036 5.858759 5.248998 41 H 8.398279 5.207733 2.602844 4.774692 5.501360 42 H 5.941869 3.465212 6.164423 4.902936 2.137109 43 H 2.458086 6.836757 11.150936 6.243096 6.754754 44 H 8.099216 6.422471 7.213378 4.654475 3.141268 45 H 4.460969 8.715205 12.723943 7.101373 7.999068 46 H 4.925314 7.447305 10.203725 3.989923 5.989614 47 H 6.807342 10.869394 14.586888 8.555258 9.650817 48 H 7.140771 9.904163 12.468665 6.236287 8.084074 6 7 8 9 10 6 N 0.000000 7 N 5.091282 0.000000 8 N 6.958177 2.263722 0.000000 9 N 7.633109 10.635250 12.608737 0.000000 10 C 3.240267 3.009948 4.531475 10.396395 0.000000 11 C 2.504109 4.492904 5.982378 10.076064 1.572644 12 C 3.566590 2.446057 3.625693 10.404193 1.555418 13 C 4.692810 3.474113 4.458018 11.854972 1.542537 14 C 3.050509 5.429842 7.079434 10.143482 2.570054 15 C 1.298176 4.924682 6.526898 8.894938 2.576700 16 C 5.537545 4.357345 4.733661 12.950510 2.585601 17 C 5.532683 3.771430 4.794537 12.265925 2.559822 18 C 1.384327 6.010898 7.768190 6.884065 4.467464 19 C 6.873652 5.288955 5.296859 14.257126 3.879802 20 C 6.870259 4.803281 5.348256 13.627964 3.857592 21 C 6.048958 2.209457 1.325950 12.216651 3.628887 22 C 2.320133 6.531622 7.994681 7.797500 4.856445 23 C 7.426525 5.450505 5.562107 14.542793 4.347263 24 C 2.461845 6.697330 8.586045 5.409893 5.568067 25 C 6.400798 1.327374 1.358439 11.656125 4.163069 26 C 3.755697 7.883691 9.659651 4.843561 6.864698 27 C 2.838244 6.471458 8.543002 4.846811 5.615155 28 C 4.892333 8.724750 10.565856 3.518457 7.959405 29 C 4.226357 7.467994 9.551945 3.521240 6.906429 30 C 5.089078 8.545822 10.523498 2.596358 7.985701 31 C 6.487333 9.667990 11.648385 1.163969 9.303091 32 H 3.334673 5.010481 6.143832 10.966601 2.150751 33 H 2.933066 2.742824 4.174187 9.418429 2.165311 34 H 4.045986 3.318163 3.932669 11.087590 2.198703 35 H 2.826224 5.329271 7.218598 9.362313 2.845336 36 H 4.087173 5.565208 7.048297 11.108709 2.785465 37 H 3.283440 6.432094 8.037190 10.194975 3.518415 38 H 3.789471 1.955299 4.093448 9.698939 1.947392 39 H 5.312560 3.618502 5.026486 11.573613 2.720133 40 H 7.600211 6.119418 5.845993 15.090235 4.741277 41 H 7.617610 5.381875 5.939521 14.049486 4.727916 42 H 6.399799 3.239115 2.152530 12.829339 4.032852 43 H 3.362958 7.398754 8.745753 7.767994 5.879047 44 H 7.108808 2.106054 2.152870 11.809009 5.000820 45 H 4.118736 8.312685 9.932392 5.643980 7.164528 46 H 2.455514 5.721329 7.879393 5.665600 4.826153 47 H 5.859000 9.678005 11.441842 3.498397 8.941502 48 H 4.854189 7.586972 9.732397 3.503400 7.224522 11 12 13 14 15 11 C 0.000000 12 C 2.562032 0.000000 13 C 2.541459 2.545952 0.000000 14 C 1.539759 3.927612 3.098606 0.000000 15 C 1.511942 2.923381 3.896617 2.497646 0.000000 16 C 3.176869 3.117260 1.397959 3.856870 4.507798 17 C 3.586227 3.662104 1.400479 3.651922 4.947138 18 C 3.693110 4.459690 5.944442 4.303347 2.231795 19 C 4.457999 4.424017 2.457949 4.878248 5.847129 20 C 4.761941 4.829502 2.447149 4.710308 6.199310 21 C 4.941103 2.548311 3.663141 6.170615 5.464789 22 C 3.934240 4.625598 6.236011 4.770298 2.452556 23 C 5.091419 5.112133 2.804803 5.214072 6.554180 24 C 4.957894 5.564008 7.076570 5.360079 3.595839 25 C 5.686748 3.495983 4.290528 6.627000 6.184559 26 C 6.194415 6.714462 8.378511 6.636077 4.748980 27 C 5.233966 5.792049 7.081827 5.410597 4.130371 28 C 7.386272 7.832962 9.479909 7.714815 5.997413 29 C 6.598489 7.055517 8.351332 6.685439 5.518899 30 C 7.568437 7.990042 9.476283 7.744377 6.327921 31 C 8.945429 9.309668 10.775913 9.054215 7.741597 32 H 1.093660 2.838215 2.639280 2.157246 2.111435 33 H 2.804596 1.091938 3.479491 4.158992 2.587060 34 H 2.781385 1.089331 2.839809 4.260687 3.137785 35 H 2.172716 4.201329 3.570742 1.090451 2.756842 36 H 2.180769 4.267700 2.729232 1.092731 3.453205 37 H 2.171511 4.724871 4.038319 1.093367 2.723390 38 H 3.236613 2.422224 2.762400 3.796269 3.771499 39 H 3.774108 3.894988 2.132918 3.656900 4.978002 40 H 5.167450 5.105772 3.433303 5.655307 6.482980 41 H 5.645346 5.738250 3.432395 5.414107 7.059292 42 H 5.129815 2.887618 3.960021 6.446137 5.647637 43 H 4.968839 5.511770 7.240160 5.807246 3.512410 44 H 6.537443 4.479822 5.094001 7.346981 7.024404 45 H 6.384055 6.906501 8.651686 6.939592 4.881964 46 H 4.577271 5.181913 6.231831 4.653600 3.718279 47 H 8.327276 8.741128 10.465986 8.688336 6.895614 48 H 7.057940 7.474770 8.593903 7.015612 6.146639 16 17 18 19 20 16 C 0.000000 17 C 2.375306 0.000000 18 C 6.669901 6.866506 0.000000 19 C 1.387571 2.790649 8.032050 0.000000 20 C 2.761288 1.394607 8.201466 2.429625 0.000000 21 C 3.800968 4.352572 6.837804 4.569174 5.043330 22 C 6.691881 7.346481 1.374755 8.042684 8.608856 23 C 2.371820 2.392573 8.690034 1.389881 1.388894 24 C 7.941568 7.844900 1.474386 9.298051 9.216251 25 C 4.952780 4.418301 7.270783 5.637978 5.159981 26 C 9.160854 9.208732 2.518006 10.530116 10.575898 27 C 8.135052 7.619909 2.489246 9.445302 8.997560 28 C 10.354920 10.202215 3.790253 11.718133 11.583934 29 C 9.456150 8.788633 3.771491 10.750175 10.157271 30 C 10.496205 10.022466 4.287729 11.826991 11.402462 31 C 11.842536 11.241056 5.720101 13.159603 12.612384 32 H 2.750746 3.857355 4.323176 3.978606 4.824044 33 H 4.149825 4.513282 3.628410 5.486146 5.771430 34 H 2.902012 4.139806 4.791275 4.181548 5.135268 35 H 4.588877 3.870991 4.121365 5.613294 5.026827 36 H 3.401927 3.024760 5.370366 4.186780 3.872566 37 H 4.571136 4.651760 4.315678 5.534633 5.600025 38 H 4.050851 2.940791 4.957452 5.114464 4.265100 39 H 3.355164 1.083172 6.667189 3.873759 2.151367 40 H 2.155747 3.873559 8.676221 1.082966 3.415450 41 H 3.845012 2.168450 8.975969 3.404309 1.083823 42 H 3.721653 4.830540 7.109890 4.414804 5.398541 43 H 7.612543 8.387938 2.218434 8.951188 9.636140 44 H 5.844452 4.979506 7.978330 6.428886 5.631684 45 H 9.289291 9.603511 2.749894 10.658840 10.943135 46 H 7.369402 6.657683 2.675476 8.636597 8.025436 47 H 11.288142 11.233535 4.665550 12.659240 12.613396 48 H 9.790298 8.865452 4.638580 11.031536 10.203212 21 22 23 24 25 21 C 0.000000 22 C 6.926711 0.000000 23 C 5.116577 8.889562 0.000000 24 C 7.804338 2.546454 9.844817 0.000000 25 C 2.096061 7.722241 5.704917 7.931661 0.000000 26 C 8.866415 3.040597 11.151275 1.406464 9.065305 27 C 7.928813 3.785781 9.802036 1.406133 7.695575 28 C 9.885541 4.426598 12.256465 2.431518 9.866989 29 C 9.051228 4.970846 11.038150 2.431243 8.620487 30 C 9.976782 5.237727 12.213609 2.813538 9.671158 31 C 11.193357 6.646542 13.486244 4.245926 10.733819 32 H 4.986728 4.229898 4.847680 5.704620 6.082952 33 H 3.212804 3.871126 6.152562 4.633111 3.882038 34 H 2.658160 4.642453 5.125814 6.040213 4.151332 35 H 6.441946 4.883776 5.769475 4.927690 6.570721 36 H 6.205507 5.795635 4.359777 6.424056 6.645253 37 H 7.051447 4.633168 5.967331 5.385313 7.643515 38 H 3.709916 5.717977 5.167982 5.629093 3.182032 39 H 4.733700 7.337599 3.378700 7.476970 4.358989 40 H 5.075504 8.535169 2.164664 10.006488 6.379723 41 H 5.829282 9.484981 2.145789 9.896373 5.632473 42 H 1.080851 6.991812 5.196190 8.194311 3.154963 43 H 7.673354 1.079820 9.861391 2.953573 8.536760 44 H 3.140451 8.543226 6.307362 8.496956 1.081040 45 H 9.046821 2.744157 11.396704 2.166608 9.473347 46 H 7.308963 4.047838 8.896041 2.148701 6.968602 47 H 10.748496 5.087288 13.247567 3.414328 10.789780 48 H 9.353720 5.911648 11.188412 3.414061 8.691016 26 27 28 29 30 26 C 0.000000 27 C 2.418366 0.000000 28 C 1.387714 2.793824 0.000000 29 C 2.792595 1.388782 2.429239 0.000000 30 C 2.419033 2.419699 1.406116 1.404970 0.000000 31 C 3.728349 3.730408 2.459788 2.460983 1.432389 32 H 6.832356 6.153834 8.101090 7.535745 8.417271 33 H 5.733622 4.909925 6.823693 6.145525 7.008975 34 H 7.083265 6.476504 8.293819 7.780606 8.610168 35 H 6.262605 4.725487 7.206783 5.914027 7.064963 36 H 7.717670 6.398395 8.780475 7.641824 8.755379 37 H 6.541128 5.591852 7.645998 6.848119 7.787952 38 H 6.965443 5.254093 7.809230 6.323568 7.536970 39 H 8.870127 7.072727 9.756022 8.148985 9.442382 40 H 11.179351 10.263180 12.416466 11.595525 12.615828 41 H 11.280750 9.549375 12.217275 10.632472 11.929641 42 H 9.188379 8.482369 10.289136 9.662051 10.512601 43 H 2.932055 4.329684 4.271328 5.333244 5.317446 44 H 9.627672 8.110008 10.315756 8.910107 9.992529 45 H 1.084773 3.407893 2.133093 3.877265 3.394983 46 H 3.396422 1.083391 3.877148 2.150110 3.404910 47 H 2.149571 3.878325 1.084512 3.411401 2.160147 48 H 3.877196 2.150247 3.411506 1.084609 2.158924 31 32 33 34 35 31 C 0.000000 32 H 9.820531 0.000000 33 H 8.324277 3.271114 0.000000 34 H 9.969394 2.632014 1.779509 0.000000 35 H 8.310304 3.063915 4.262884 4.761387 0.000000 36 H 10.038572 2.504694 4.730626 4.559495 1.776004 37 H 9.102779 2.483428 4.864447 4.903170 1.774366 38 H 8.700077 4.050714 2.602094 3.472939 3.491864 39 H 10.592140 4.314174 4.552809 4.598547 3.559459 40 H 13.975278 4.506076 6.160846 4.660294 6.484436 41 H 13.077512 5.801537 6.627289 6.136171 5.586600 42 H 11.776245 4.948360 3.598884 2.560400 6.873849 43 H 6.655969 5.164315 4.722185 5.433333 5.936492 44 H 10.955642 7.016641 4.777090 5.203779 7.172590 45 H 4.590955 6.867891 5.948202 7.113308 6.724946 46 H 4.608239 5.582563 4.416075 5.965999 3.871585 47 H 2.679511 8.980839 7.715737 9.136481 8.224913 48 H 2.681522 8.061377 6.627585 8.296706 6.130994 36 37 38 39 40 36 H 0.000000 37 H 1.772222 0.000000 38 H 4.003065 4.830396 0.000000 39 H 3.164233 4.713486 2.454688 0.000000 40 H 4.993342 6.183366 6.090325 4.956632 0.000000 41 H 4.535157 6.302418 4.815718 2.503492 4.302641 42 H 6.467730 7.226530 4.536939 5.388103 4.703675 43 H 6.827668 5.588315 6.718445 8.400808 9.375109 44 H 7.335243 8.394372 3.709924 4.758013 7.205212 45 H 8.026243 6.748523 7.500342 9.376244 11.218930 46 H 5.569671 4.982298 4.337243 6.054033 9.507599 47 H 9.765379 8.558286 8.841670 10.813893 13.319397 48 H 7.888199 7.263517 6.398451 8.119428 11.935399 41 42 43 44 45 41 H 0.000000 42 H 6.273239 0.000000 43 H 10.531287 7.666989 0.000000 44 H 5.920389 4.170252 9.359165 0.000000 45 H 11.718158 9.246019 2.271318 10.118008 0.000000 46 H 8.531342 7.927193 4.798483 7.359595 4.300287 47 H 13.268149 11.104834 4.721844 11.244748 2.456552 48 H 10.575572 10.055261 6.354250 8.860000 4.961840 46 47 48 46 H 0.000000 47 H 4.961656 0.000000 48 H 2.482902 4.306595 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694248 0.0623817 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6543667492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000004 -0.000004 -0.000005 Rot= 1.000000 -0.000005 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1453 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 330 223. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 5 cycles NFock= 5 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 -0.000000068 -0.000000223 -0.000002377 2 9 -0.000000038 -0.000000616 -0.000001260 3 9 0.000001772 -0.000000069 0.000000613 4 8 0.000001366 -0.000001170 -0.000001141 5 7 -0.000000621 -0.000004707 -0.000002125 6 7 0.000003994 0.000001235 -0.000004358 7 7 0.000004159 0.000003821 0.000005810 8 7 -0.000000455 0.000002240 0.000001564 9 7 0.000002047 0.000001579 -0.000000901 10 6 0.000000550 0.000000243 -0.000000467 11 6 -0.000001108 -0.000000406 0.000000154 12 6 -0.000001239 -0.000001114 0.000002432 13 6 0.000000485 0.000000321 -0.000001108 14 6 0.000000745 -0.000000603 -0.000001402 15 6 -0.000001916 -0.000001388 0.000005519 16 6 -0.000003053 -0.000001262 0.000001750 17 6 0.000000361 -0.000000130 0.000000434 18 6 -0.000003593 -0.000000750 -0.000001420 19 6 0.000004701 -0.000000441 0.000003121 20 6 0.000000076 0.000000432 0.000000330 21 6 0.000001141 0.000000801 0.000002047 22 6 0.000001587 -0.000000552 0.000000337 23 6 -0.000002931 0.000000357 -0.000003688 24 6 0.000000436 0.000000788 0.000000523 25 6 -0.000006036 -0.000002242 -0.000000260 26 6 0.000000731 -0.000000880 0.000001575 27 6 0.000000481 0.000001366 -0.000002339 28 6 0.000002010 -0.000000101 0.000001796 29 6 -0.000001055 0.000001138 -0.000001592 30 6 0.000000219 0.000000920 -0.000001216 31 6 -0.000004305 0.000000137 0.000002205 32 1 -0.000000114 0.000000371 -0.000001356 33 1 -0.000000096 -0.000000932 0.000000545 34 1 0.000000578 -0.000000258 -0.000000156 35 1 0.000000287 0.000000479 -0.000001237 36 1 0.000000744 0.000000341 -0.000000260 37 1 0.000000059 0.000000800 -0.000000910 38 1 -0.000001505 0.000000391 -0.000000267 39 1 -0.000000325 0.000000689 -0.000000067 40 1 -0.000000758 -0.000000883 -0.000000600 41 1 -0.000000113 0.000000665 -0.000000270 42 1 0.000000806 -0.000000957 0.000000250 43 1 -0.000000269 -0.000001047 -0.000000385 44 1 0.000000174 -0.000000268 0.000001561 45 1 0.000000219 -0.000000024 -0.000001434 46 1 0.000000557 0.000000746 0.000000164 47 1 -0.000000279 0.000000046 -0.000000271 48 1 -0.000000408 0.000001117 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006036 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004047 RMS 0.000000923 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.06D-09 DEPred=-1.46D-09 R= 7.22D-01 Trust test= 7.22D-01 RLast= 5.80D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00241 0.00300 0.00471 0.00640 Eigenvalues --- 0.00705 0.00952 0.01200 0.01293 0.01447 Eigenvalues --- 0.01615 0.01746 0.01900 0.01941 0.01993 Eigenvalues --- 0.02017 0.02081 0.02088 0.02110 0.02128 Eigenvalues --- 0.02130 0.02133 0.02154 0.02161 0.02167 Eigenvalues --- 0.02190 0.02198 0.02227 0.02234 0.02244 Eigenvalues --- 0.02370 0.02420 0.02449 0.02815 0.03769 Eigenvalues --- 0.04713 0.04858 0.05119 0.05437 0.05530 Eigenvalues --- 0.05624 0.05800 0.05822 0.06387 0.07104 Eigenvalues --- 0.07407 0.08093 0.08324 0.09435 0.12822 Eigenvalues --- 0.14634 0.15227 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16065 0.16123 0.16245 0.16321 0.17208 Eigenvalues --- 0.18047 0.19039 0.20446 0.21380 0.21954 Eigenvalues --- 0.22436 0.22699 0.23491 0.23881 0.24006 Eigenvalues --- 0.24298 0.24606 0.24812 0.24993 0.25014 Eigenvalues --- 0.25240 0.25545 0.25765 0.26014 0.26283 Eigenvalues --- 0.26577 0.27359 0.27572 0.28629 0.30278 Eigenvalues --- 0.31032 0.31791 0.32634 0.34408 0.34510 Eigenvalues --- 0.34541 0.34647 0.34671 0.34860 0.35138 Eigenvalues --- 0.35243 0.35432 0.35452 0.35530 0.35602 Eigenvalues --- 0.35627 0.35652 0.35687 0.35928 0.36078 Eigenvalues --- 0.36336 0.40947 0.41163 0.41493 0.41930 Eigenvalues --- 0.42298 0.42581 0.43961 0.44315 0.45183 Eigenvalues --- 0.45638 0.46137 0.46615 0.46988 0.47095 Eigenvalues --- 0.47828 0.47977 0.48266 0.49223 0.51111 Eigenvalues --- 0.51537 0.52885 0.54189 0.54786 0.59625 Eigenvalues --- 0.61868 0.65446 1.26097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.61241747D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70908 0.29092 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34258 -0.00000 0.00001 -0.00002 -0.00001 3.34256 R2 3.26098 -0.00000 -0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00001 -0.00000 2.57609 R4 2.54573 -0.00000 -0.00000 0.00000 -0.00000 2.54573 R5 2.67082 0.00000 -0.00000 0.00001 0.00001 2.67083 R6 1.84837 0.00000 -0.00000 0.00000 0.00000 1.84837 R7 2.57416 -0.00000 -0.00000 0.00000 0.00000 2.57416 R8 2.75383 0.00000 -0.00000 0.00000 0.00000 2.75383 R9 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45320 0.00000 -0.00000 0.00001 0.00001 2.45320 R11 2.61600 -0.00000 0.00000 -0.00001 -0.00000 2.61600 R12 2.50837 0.00000 -0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56707 R15 2.19958 0.00000 0.00000 0.00000 0.00000 2.19958 R16 2.97187 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93931 0.00000 -0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 -0.00000 0.00000 0.00000 2.91497 R19 2.90972 0.00000 -0.00000 0.00001 0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R24 2.64176 0.00000 -0.00000 0.00001 0.00001 2.64177 R25 2.64652 -0.00000 0.00000 -0.00001 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62213 -0.00000 0.00000 -0.00001 -0.00001 2.62212 R30 2.63542 -0.00000 -0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 -0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 -0.00000 0.00000 0.00000 2.59791 R33 2.78618 0.00000 -0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 -0.00000 0.00001 0.00001 2.62650 R35 2.04651 0.00000 -0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00001 -0.00000 2.62463 R37 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 -0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 -0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65717 0.00000 -0.00000 0.00001 0.00000 2.65718 R48 2.04943 -0.00000 -0.00000 0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 -0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 -0.00000 0.00000 0.00000 1.55581 A2 1.87877 -0.00000 0.00000 -0.00001 -0.00001 1.87877 A3 2.09992 0.00000 0.00000 0.00001 0.00001 2.09993 A4 1.90568 -0.00000 -0.00000 0.00000 -0.00000 1.90567 A5 2.27731 -0.00000 0.00000 -0.00001 -0.00000 2.27731 A6 1.96465 -0.00000 0.00000 -0.00001 -0.00001 1.96465 A7 1.79147 0.00000 0.00000 -0.00001 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00001 -0.00001 1.79188 A9 1.87029 0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91948 -0.00000 -0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 -0.00000 0.00000 0.00000 1.90826 A14 1.92917 0.00000 -0.00000 0.00000 0.00000 1.92918 A15 1.94297 0.00000 0.00000 0.00000 0.00001 1.94298 A16 1.97727 -0.00000 -0.00000 0.00000 0.00000 1.97727 A17 1.85255 -0.00000 -0.00000 -0.00000 -0.00000 1.85255 A18 1.91734 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89062 -0.00000 -0.00000 0.00000 0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00001 -0.00001 1.87405 A24 1.89340 -0.00000 0.00000 -0.00000 -0.00000 1.89340 A25 1.94172 -0.00000 -0.00000 0.00000 0.00000 1.94172 A26 1.90827 0.00000 -0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 -0.00001 -0.00000 2.14750 A28 2.10825 -0.00000 -0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 -0.00000 0.00000 0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92374 A31 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91909 -0.00000 0.00000 -0.00000 -0.00000 1.91909 A33 1.90027 -0.00000 -0.00000 0.00000 0.00000 1.90027 A34 1.89688 0.00000 -0.00000 0.00000 0.00000 1.89688 A35 1.89062 0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97867 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1.93071 A55 2.14372 -0.00000 -0.00000 0.00000 -0.00000 2.14372 A56 2.20873 -0.00000 0.00000 -0.00001 -0.00000 2.20873 A57 1.92771 -0.00000 0.00000 -0.00001 -0.00000 1.92771 A58 2.10527 -0.00000 -0.00000 0.00000 0.00000 2.10527 A59 2.25020 0.00000 -0.00000 0.00000 0.00000 2.25020 A60 2.06942 -0.00000 0.00000 -0.00001 -0.00000 2.06942 A61 2.08557 0.00000 -0.00000 0.00000 0.00000 2.08557 A62 2.12819 -0.00000 -0.00000 0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00001 -0.00001 2.12664 A64 2.08665 0.00000 -0.00000 0.00000 0.00000 2.08666 A65 2.06989 0.00000 -0.00000 0.00000 0.00000 2.06989 A66 2.00501 0.00000 -0.00000 0.00001 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00001 -0.00001 2.12277 A68 2.15539 0.00000 0.00000 0.00000 0.00000 2.15539 A69 2.11123 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 -0.00000 -0.00000 -0.00000 2.09956 A71 2.07238 0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 0.00000 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0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00001 3.13768 D120 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D121 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-6.862884D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801170 2.573653 2 9 0 -3.571794 -1.088477 1.762078 3 9 0 -7.055780 -1.114335 -1.388105 4 8 0 -0.881511 0.248931 -1.298845 5 7 0 -2.097699 2.061155 0.693415 6 7 0 1.545454 -1.031311 0.247028 7 7 0 -1.780902 2.763217 -0.430105 8 7 0 -3.429248 3.811276 0.714002 9 7 0 8.644198 1.043184 -1.642063 10 6 0 -1.567093 -0.226797 -0.158146 11 6 0 -0.895872 -1.588499 0.252259 12 6 0 -1.417786 0.807705 0.993741 13 6 0 -3.056467 -0.467866 -0.479195 14 6 0 -0.813836 -2.555113 -0.943480 15 6 0 0.473759 -1.417742 0.869451 16 6 0 -3.985247 -0.883677 0.479327 17 6 0 -3.549083 -0.283546 -1.777152 18 6 0 2.657256 -1.002421 1.071295 19 6 0 -5.327669 -1.107747 0.209062 20 6 0 -4.888909 -0.495646 -2.100897 21 6 0 -3.082332 2.703254 1.354379 22 6 0 2.414601 -1.387460 2.368530 23 6 0 -5.757348 -0.904307 -1.096988 24 6 0 3.950187 -0.573001 0.507605 25 6 0 -2.610139 3.797931 -0.369620 26 6 0 5.138485 -0.616778 1.258720 27 6 0 4.007952 -0.103755 -0.816663 28 6 0 6.344634 -0.202492 0.711618 29 6 0 5.210093 0.312388 -1.373795 30 6 0 6.390335 0.267285 -0.612915 31 6 0 7.633478 0.695277 -1.181378 32 1 0 -1.542235 -2.027693 1.017382 33 1 0 -0.355628 1.018400 1.134297 34 1 0 -1.835924 0.425649 1.924243 35 1 0 -0.157212 -2.147920 -1.712975 36 1 0 -1.803869 -2.721136 -1.375140 37 1 0 -0.415018 -3.519414 -0.617109 38 1 0 -1.049478 1.210155 -1.366276 39 1 0 -2.849534 0.027257 -2.543503 40 1 0 -6.008113 -1.427849 0.988387 41 1 0 -5.258981 -0.349770 -3.109084 42 1 0 -3.501932 2.336924 2.280648 43 1 0 3.102669 -1.446942 3.198610 44 1 0 -2.616056 4.564916 -1.131424 45 1 0 5.127364 -0.983299 2.279637 46 1 0 3.094407 -0.070032 -1.398068 47 1 0 7.254705 -0.241876 1.300163 48 1 0 5.242826 0.673983 -2.395829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456553 0.000000 3 F 8.782199 4.697071 0.000000 4 O 4.676234 4.289002 6.323611 0.000000 5 N 5.154903 3.638019 6.244919 2.955057 0.000000 6 N 2.575967 5.337122 8.755671 3.149429 4.799496 7 N 6.022562 4.780011 6.616457 2.808068 1.362185 8 N 7.241533 5.012621 6.467783 4.820042 2.199175 9 N 9.388882 12.859340 15.849564 9.564924 11.039886 10 C 3.913959 2.906644 5.694401 1.413341 2.498283 11 C 2.854686 3.112899 6.392190 2.404637 3.867684 12 C 3.742975 2.970792 6.415169 2.419870 1.457262 13 C 5.059761 2.382021 4.151933 2.432294 2.947913 14 C 3.923030 4.132481 6.421479 2.827283 5.063364 15 C 1.768808 4.155923 7.866547 3.052223 4.329677 16 C 5.260085 1.363208 3.601205 3.752050 3.504384 17 C 6.303260 3.629680 3.624705 2.761929 3.702410 18 C 2.554504 6.267827 10.020192 4.439180 5.669029 19 C 6.559970 2.344211 2.353158 4.886991 4.550741 20 C 7.441402 4.124175 2.363509 4.154145 4.704919 21 C 6.039681 3.844869 6.154956 4.231655 1.348580 22 C 1.725638 6.024458 10.191909 5.195360 5.921132 23 C 7.526499 3.603445 1.347140 5.014428 5.039101 24 C 4.000754 7.643273 11.181147 5.223422 6.599259 25 C 7.163522 5.417186 6.703088 4.055492 2.099769 26 C 4.730119 8.737554 12.488128 6.597799 7.736489 27 C 4.997738 8.066730 11.124476 4.925823 6.651778 28 C 6.107511 10.011193 13.594535 7.514181 8.740561 29 C 6.318625 9.429617 12.348578 6.092396 7.793290 30 C 6.798878 10.330668 13.539121 7.304148 8.773322 31 C 8.227315 11.721939 14.801747 8.527489 10.003813 32 H 2.781424 2.357076 6.084387 3.314284 4.139102 33 H 3.353853 3.895737 7.470147 2.605535 2.077625 34 H 3.475235 2.309139 6.371035 3.366071 2.063575 35 H 4.395667 4.985758 6.983128 2.537915 5.222309 36 H 4.792831 3.953893 5.492225 3.110927 5.218770 37 H 3.807231 4.640606 7.104826 3.857824 5.974248 38 H 5.275989 4.629513 6.440449 0.978116 2.462782 39 H 6.519104 4.506057 4.508955 2.339109 3.896105 40 H 6.953425 2.578647 2.616029 5.858760 5.248952 41 H 8.398254 5.207735 2.602847 4.774689 5.501387 42 H 5.941776 3.465136 6.164476 4.902967 2.137108 43 H 2.458088 6.836709 11.150904 6.243139 6.754745 44 H 8.099243 6.422355 7.213246 4.654503 3.141266 45 H 4.460953 8.715176 12.723934 7.101444 7.999146 46 H 4.925320 7.447281 10.203771 3.989926 5.989509 47 H 6.807329 10.869369 14.586910 8.555334 9.650883 48 H 7.140771 9.904140 12.468733 6.236309 8.083995 6 7 8 9 10 6 N 0.000000 7 N 5.091325 0.000000 8 N 6.958187 2.263725 0.000000 9 N 7.633110 10.635322 12.608786 0.000000 10 C 3.240271 3.009960 4.531478 10.396410 0.000000 11 C 2.504108 4.492920 5.982371 10.076068 1.572642 12 C 3.566560 2.446062 3.625695 10.404155 1.555420 13 C 4.692818 3.474100 4.457997 11.855003 1.542537 14 C 3.050497 5.429862 7.079444 10.143480 2.570059 15 C 1.298179 4.924709 6.526887 8.894939 2.576700 16 C 5.537546 4.357297 4.733581 12.950521 2.585601 17 C 5.532699 3.771441 4.794557 12.265993 2.559821 18 C 1.384325 6.010947 7.768196 6.884060 4.467465 19 C 6.873653 5.288899 5.296768 14.257147 3.879800 20 C 6.870278 4.803274 5.348256 13.628042 3.857593 21 C 6.048933 2.209456 1.325951 12.216629 3.628895 22 C 2.320135 6.531671 7.994678 7.797485 4.856451 23 C 7.426535 5.450466 5.562055 14.542846 4.347261 24 C 2.461847 6.697390 8.586066 5.409887 5.568075 25 C 6.400842 1.327375 1.358437 11.656237 4.163064 26 C 3.755694 7.883808 9.659733 4.843557 6.864720 27 C 2.838256 6.471460 8.542970 4.846807 5.615150 28 C 4.892332 8.724867 10.565940 3.518455 7.959429 29 C 4.226367 7.468007 9.551928 3.521237 6.906430 30 C 5.089079 8.545889 10.523535 2.596356 7.985712 31 C 6.487333 9.668058 11.648426 1.163970 9.303103 32 H 3.334673 5.010489 6.143811 10.966602 2.150747 33 H 2.933031 2.742835 4.174199 9.418369 2.165311 34 H 4.045924 3.318163 3.932662 11.087509 2.198705 35 H 2.826216 5.329296 7.218618 9.362318 2.845342 36 H 4.087164 5.565226 7.048317 11.108712 2.785474 37 H 3.283419 6.432112 8.037191 10.194961 3.518416 38 H 3.789537 1.955351 4.093493 9.699036 1.947391 39 H 5.312584 3.618550 5.026550 11.573703 2.720134 40 H 7.600212 6.119352 5.845876 15.090245 4.741279 41 H 7.617632 5.381881 5.939546 14.049586 4.727917 42 H 6.399743 3.239113 2.152528 12.829260 4.032863 43 H 3.362961 7.398803 8.745746 7.767972 5.879052 44 H 7.108871 2.106051 2.152870 11.809178 5.000810 45 H 4.118724 8.312835 9.932511 5.643978 7.164555 46 H 2.455535 5.721267 7.879306 5.665595 4.826133 47 H 5.858997 9.678151 11.441961 3.498395 8.941533 48 H 4.854203 7.586945 9.732344 3.503399 7.224516 11 12 13 14 15 11 C 0.000000 12 C 2.562028 0.000000 13 C 2.541459 2.545957 0.000000 14 C 1.539761 3.927611 3.098637 0.000000 15 C 1.511943 2.923355 3.896614 2.497646 0.000000 16 C 3.176881 3.117251 1.397962 3.856932 4.507788 17 C 3.586215 3.662118 1.400477 3.651931 4.947137 18 C 3.693105 4.459657 5.944443 4.303331 2.231792 19 C 4.458006 4.424010 2.457948 4.878310 5.847117 20 C 4.761934 4.829514 2.447149 4.710333 6.199309 21 C 4.941095 2.548309 3.663149 6.170628 5.464754 22 C 3.934240 4.625579 6.236005 4.770286 2.452554 23 C 5.091418 5.112136 2.804801 5.214118 6.554173 24 C 4.957895 5.563974 7.076582 5.360069 3.595841 25 C 5.686745 3.495985 4.290482 6.627005 6.184575 26 C 6.194407 6.714467 8.378530 6.636035 4.748974 27 C 5.233980 5.791974 7.081841 5.410627 4.130383 28 C 7.386267 7.832959 9.479934 7.714783 5.997409 29 C 6.598502 7.055448 8.351354 6.685466 5.518910 30 C 7.568439 7.990003 9.476307 7.744372 6.327922 31 C 8.945432 9.309628 10.775940 9.054212 7.741597 32 H 1.093659 2.838226 2.639261 2.157248 2.111434 33 H 2.804599 1.091938 3.479493 4.158979 2.587047 34 H 2.781371 1.089330 2.839825 4.260686 3.137724 35 H 2.172720 4.201319 3.570780 1.090451 2.756847 36 H 2.180769 4.267714 2.729275 1.092730 3.453204 37 H 2.171510 4.724864 4.038343 1.093366 2.723382 38 H 3.236621 2.422251 2.762367 3.796252 3.771547 39 H 3.774089 3.895010 2.132918 3.656881 4.978007 40 H 5.167466 5.105765 3.433305 5.655382 6.482971 41 H 5.645334 5.738267 3.432395 5.414120 7.059293 42 H 5.129801 2.887612 3.960053 6.446153 5.647575 43 H 4.968838 5.511751 7.240151 5.807235 3.512407 44 H 6.537440 4.479823 5.093943 7.346981 7.024433 45 H 6.384035 6.906534 8.651700 6.939521 4.881947 46 H 4.577296 5.181801 6.231841 4.653670 3.718301 47 H 8.327268 8.741145 10.466014 8.688289 6.895608 48 H 7.057960 7.474679 8.593926 7.015664 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375309 0.000000 18 C 6.669886 6.866519 0.000000 19 C 1.387568 2.790649 8.032034 0.000000 20 C 2.761292 1.394608 8.201478 2.429628 0.000000 21 C 3.800927 4.352621 6.837765 4.569137 5.043373 22 C 6.691856 7.346484 1.374756 8.042654 8.608854 23 C 2.371821 2.392572 8.690031 1.389885 1.388893 24 C 7.941564 7.844931 1.474387 9.298048 9.216284 25 C 4.952685 4.418282 7.270837 5.637864 5.159934 26 C 9.160851 9.208768 2.518004 10.530110 10.575932 27 C 8.135054 7.619951 2.489250 9.445313 8.997609 28 C 10.354922 10.202264 3.790251 11.718136 11.583983 29 C 9.456158 8.788686 3.771493 10.750193 10.157335 30 C 10.496210 10.022520 4.287726 11.827002 11.402522 31 C 11.842543 11.241118 5.720096 13.159618 12.612454 32 H 2.750742 3.857318 4.323172 3.978591 4.824008 33 H 4.149821 4.513286 3.628383 5.486142 5.771434 34 H 2.902018 4.139831 4.791198 4.181558 5.135295 35 H 4.588938 3.871021 4.121354 5.613360 5.026873 36 H 3.402016 3.024769 5.370351 4.186871 3.872596 37 H 4.571194 4.651763 4.315650 5.534694 5.600044 38 H 4.050818 2.940746 4.957532 5.114419 4.265051 39 H 3.355168 1.083173 6.667215 3.873758 2.151367 40 H 2.155748 3.873559 8.676202 1.082967 3.415450 41 H 3.845016 2.168451 8.975987 3.404312 1.083824 42 H 3.721642 4.830613 7.109807 4.414809 5.398620 43 H 7.612511 8.387938 2.218437 8.951148 9.636133 44 H 5.844345 4.979467 7.978410 6.428752 5.631610 45 H 9.289280 9.603537 2.749889 10.658822 10.943154 46 H 7.369405 6.657721 2.675482 8.636613 8.025487 47 H 11.288144 11.233585 4.665548 12.659240 12.613444 48 H 9.790310 8.865512 4.638583 11.031563 10.203288 21 22 23 24 25 21 C 0.000000 22 C 6.926667 0.000000 23 C 5.116581 8.889544 0.000000 24 C 7.804306 2.546450 9.844832 0.000000 25 C 2.096057 7.722290 5.704825 7.931737 0.000000 26 C 8.866431 3.040588 11.151288 1.406465 9.065447 27 C 7.928736 3.785779 9.802069 1.406135 7.695592 28 C 9.885554 4.426586 12.256491 2.431517 9.867138 29 C 9.051159 4.970840 11.038194 2.431243 8.620523 30 C 9.976753 5.237715 12.213646 2.813533 9.671256 31 C 11.193329 6.646527 13.486290 4.245919 10.733923 32 H 4.986714 4.229899 4.847652 5.704621 6.082934 33 H 3.212800 3.871132 6.152561 4.633070 3.882058 34 H 2.658150 4.642383 5.125835 6.040136 4.151325 35 H 6.441962 4.883769 5.769535 4.927684 6.570738 36 H 6.205541 5.795623 4.359843 6.424047 6.645252 37 H 7.051448 4.633143 5.967374 5.385290 7.643516 38 H 3.709960 5.718061 5.167930 5.629185 3.182070 39 H 4.733776 7.337616 3.378698 7.477017 4.359021 40 H 5.075446 8.535135 2.164664 10.006480 6.379592 41 H 5.829344 9.484984 2.145789 9.896416 5.632446 42 H 1.080850 6.991718 5.196239 8.194231 3.154958 43 H 7.673301 1.079819 9.861365 2.953569 8.536811 44 H 3.140448 8.543299 6.307242 8.497067 1.081040 45 H 9.046872 2.744146 11.396701 2.166608 9.473526 46 H 7.308843 4.047840 8.896079 2.148703 6.968550 47 H 10.748537 5.087276 13.247591 3.414327 10.789966 48 H 9.353623 5.911643 11.188468 3.414061 8.691009 26 27 28 29 30 26 C 0.000000 27 C 2.418370 0.000000 28 C 1.387713 2.793828 0.000000 29 C 2.792600 1.388782 2.429245 0.000000 30 C 2.419031 2.419697 1.406118 1.404971 0.000000 31 C 3.728345 3.730403 2.459785 2.460980 1.432387 32 H 6.832346 6.153847 8.101084 7.535758 8.417272 33 H 5.733635 4.909818 6.823690 6.145424 7.008919 34 H 7.083217 6.476398 8.293766 7.780504 8.610087 35 H 6.262570 4.725524 7.206757 5.914062 7.064964 36 H 7.717632 6.398425 8.780446 7.641855 8.755378 37 H 6.541058 5.591888 7.645939 6.848150 7.787936 38 H 6.965571 5.254145 7.809360 6.323628 7.537067 39 H 8.870183 7.072783 9.756092 8.149056 9.442456 40 H 11.179337 10.263186 12.416459 11.595537 12.615830 41 H 11.280795 9.549438 12.217338 10.632554 11.929719 42 H 9.188336 8.482253 10.289089 9.661940 10.512519 43 H 2.932046 4.329678 4.271314 5.333232 5.317429 44 H 9.627858 8.110058 10.315956 8.910183 9.992676 45 H 1.084773 3.407896 2.133093 3.877268 3.394983 46 H 3.396426 1.083390 3.877151 2.150108 3.404907 47 H 2.149570 3.878329 1.084512 3.411407 2.160150 48 H 3.877200 2.150246 3.411512 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820531 0.000000 33 H 8.324216 3.271145 0.000000 34 H 9.969311 2.632022 1.779507 0.000000 35 H 8.310308 3.063918 4.262852 4.761375 0.000000 36 H 10.038573 2.504691 4.730624 4.559519 1.776004 37 H 9.102764 2.483428 4.864433 4.903159 1.774367 38 H 8.700173 4.050715 2.602127 3.472962 3.491849 39 H 10.592223 4.314134 4.552817 4.598574 3.559463 40 H 13.975284 4.506075 6.160845 4.660305 6.484512 41 H 13.077602 5.801495 6.627295 6.136202 5.586637 42 H 11.776162 4.948346 3.598869 2.560386 6.873864 43 H 6.655947 5.164317 4.722194 5.433260 5.936486 44 H 10.955800 7.016619 4.777112 5.203771 7.172607 45 H 4.590953 6.867868 5.948261 7.113285 6.724882 46 H 4.608234 5.582587 4.415914 5.965871 3.871667 47 H 2.679509 8.980828 7.715761 9.136444 8.224872 48 H 2.681522 8.061397 6.627451 8.296590 6.131055 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003028 4.830384 0.000000 39 H 3.164199 4.713464 2.454651 0.000000 40 H 4.993447 6.183443 6.090285 4.956632 0.000000 41 H 4.535167 6.302425 4.815668 2.503491 4.302641 42 H 6.467780 7.226529 4.536981 5.388193 4.703658 43 H 6.827656 5.588290 6.718533 8.400825 9.375063 44 H 7.335230 8.394372 3.709952 4.758028 7.205060 45 H 8.026174 6.748409 7.500487 9.376290 11.218904 46 H 5.569738 4.982388 4.337242 6.054083 9.507613 47 H 9.765334 8.558203 8.841818 10.813966 13.319387 48 H 7.888254 7.263582 6.398481 8.119505 11.935420 41 42 43 44 45 41 H 0.000000 42 H 6.273337 0.000000 43 H 10.531286 7.666880 0.000000 44 H 5.920332 4.170247 9.359244 0.000000 45 H 11.718184 9.246007 2.271314 10.118230 0.000000 46 H 8.531408 7.927047 4.798479 7.359567 4.300289 47 H 13.268212 11.104810 4.721831 11.244989 2.456553 48 H 10.575669 10.055129 6.354239 8.860029 4.961844 46 47 48 46 H 0.000000 47 H 4.961659 0.000000 48 H 2.482900 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694289 0.0623815 0.0590896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6548832944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000004 0.000008 0.000008 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1644 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3164 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000309 -0.000000792 -0.000000649 2 9 0.000000337 -0.000000901 -0.000000538 3 9 0.000001504 0.000000093 0.000000375 4 8 0.000000423 0.000000715 0.000000822 5 7 0.000002183 -0.000001695 0.000000227 6 7 0.000001395 0.000001655 -0.000002052 7 7 -0.000001196 -0.000000519 0.000001807 8 7 0.000000142 -0.000000006 0.000001606 9 7 0.000000989 0.000001488 -0.000000300 10 6 0.000000109 0.000000836 -0.000001657 11 6 -0.000000084 -0.000000355 -0.000000128 12 6 -0.000000480 0.000000161 0.000001838 13 6 0.000000200 -0.000000151 0.000001034 14 6 0.000000268 0.000000341 -0.000000558 15 6 -0.000000586 -0.000001632 0.000001135 16 6 -0.000001120 -0.000000630 -0.000000561 17 6 -0.000000062 -0.000000014 -0.000000074 18 6 -0.000000740 -0.000001243 -0.000001125 19 6 0.000002245 -0.000000410 0.000001074 20 6 0.000000651 0.000000429 0.000000088 21 6 -0.000001893 -0.000000584 0.000001167 22 6 0.000000453 -0.000000024 -0.000000306 23 6 -0.000002789 -0.000000387 -0.000001467 24 6 0.000000008 0.000000294 -0.000000100 25 6 -0.000000703 0.000001045 0.000000558 26 6 -0.000000350 -0.000000455 0.000000455 27 6 0.000000175 0.000000624 -0.000000080 28 6 0.000001431 0.000000463 0.000000141 29 6 -0.000000636 0.000001078 -0.000000901 30 6 0.000000110 0.000000602 -0.000000008 31 6 -0.000001664 0.000000571 0.000000688 32 1 -0.000000366 -0.000000050 -0.000000899 33 1 0.000000094 -0.000000870 0.000000247 34 1 0.000000580 -0.000000691 -0.000000002 35 1 0.000000193 0.000000480 -0.000000808 36 1 0.000000177 0.000000402 -0.000000613 37 1 0.000000264 0.000000379 -0.000000954 38 1 -0.000000711 -0.000000265 0.000000514 39 1 -0.000000344 0.000000646 0.000000003 40 1 -0.000000325 -0.000000761 -0.000000522 41 1 -0.000000103 0.000000632 -0.000000034 42 1 0.000000362 -0.000001516 0.000000604 43 1 -0.000000283 -0.000000831 -0.000000417 44 1 -0.000000158 0.000000067 0.000001515 45 1 0.000000195 -0.000000121 -0.000001010 46 1 -0.000000060 0.000000618 0.000000030 47 1 -0.000000102 0.000000176 -0.000000468 48 1 -0.000000046 0.000001109 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002789 RMS 0.000000847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001756 RMS 0.000000357 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= -6.14D-10 DEPred=-6.86D-10 R= 8.95D-01 Trust test= 8.95D-01 RLast= 2.90D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00242 0.00299 0.00480 0.00636 Eigenvalues --- 0.00652 0.00952 0.01228 0.01271 0.01455 Eigenvalues --- 0.01675 0.01751 0.01895 0.01907 0.01993 Eigenvalues --- 0.02017 0.02081 0.02089 0.02110 0.02128 Eigenvalues --- 0.02130 0.02133 0.02150 0.02161 0.02167 Eigenvalues --- 0.02190 0.02198 0.02227 0.02234 0.02244 Eigenvalues --- 0.02388 0.02445 0.02480 0.02819 0.03780 Eigenvalues --- 0.04790 0.04942 0.05202 0.05526 0.05608 Eigenvalues --- 0.05626 0.05819 0.05973 0.06382 0.07168 Eigenvalues --- 0.07362 0.08103 0.08287 0.09457 0.12723 Eigenvalues --- 0.14721 0.15070 0.15974 0.15996 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16029 0.16087 0.16240 0.16288 0.17223 Eigenvalues --- 0.18047 0.19088 0.20265 0.21052 0.21958 Eigenvalues --- 0.22438 0.22692 0.23361 0.23891 0.24065 Eigenvalues --- 0.24157 0.24592 0.24777 0.24972 0.25006 Eigenvalues --- 0.25145 0.25447 0.25755 0.26117 0.26367 Eigenvalues --- 0.26722 0.27238 0.27685 0.28776 0.30494 Eigenvalues --- 0.31267 0.31781 0.32945 0.34153 0.34421 Eigenvalues --- 0.34536 0.34649 0.34708 0.34829 0.35156 Eigenvalues --- 0.35236 0.35434 0.35452 0.35527 0.35543 Eigenvalues --- 0.35630 0.35654 0.35695 0.35904 0.36112 Eigenvalues --- 0.36261 0.40793 0.41149 0.41715 0.42246 Eigenvalues --- 0.42467 0.42569 0.43924 0.44341 0.45045 Eigenvalues --- 0.45711 0.46112 0.46392 0.46853 0.47084 Eigenvalues --- 0.47206 0.48044 0.48344 0.49346 0.50832 Eigenvalues --- 0.51567 0.52978 0.54600 0.54932 0.59411 Eigenvalues --- 0.61771 0.64318 1.25664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.10986740D-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= 1.05027056D-03 Quartic linear search produced a step of 0.02238. Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 -0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 -0.00000 -0.00000 2.57609 R4 2.54573 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R5 2.67083 -0.00000 0.00000 -0.00000 -0.00000 2.67083 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57416 -0.00000 0.00000 -0.00000 -0.00000 2.57416 R8 2.75383 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 -0.00000 0.00000 0.00000 2.54845 R10 2.45320 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50569 R14 2.56707 0.00000 -0.00000 -0.00000 -0.00000 2.56707 R15 2.19958 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 -0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 -0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R23 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 -0.00000 0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 -0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 -0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 -0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 -0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65784 R41 2.65721 -0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 -0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 -0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 -0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87877 -0.00000 -0.00000 -0.00001 -0.00001 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 -0.00000 -0.00000 -0.00000 1.90567 A5 2.27731 -0.00000 -0.00000 -0.00000 -0.00000 2.27731 A6 1.96465 -0.00000 -0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 -0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 -0.00000 0.00000 0.00000 1.79188 A9 1.87029 0.00000 -0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93156 A12 1.91947 -0.00000 -0.00000 -0.00001 -0.00001 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85255 -0.00000 -0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 -0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.760614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801154 2.573661 2 9 0 -3.571805 -1.088454 1.762072 3 9 0 -7.055764 -1.114334 -1.388138 4 8 0 -0.881494 0.248935 -1.298834 5 7 0 -2.097693 2.061150 0.693431 6 7 0 1.545450 -1.031317 0.247026 7 7 0 -1.780911 2.763217 -0.430088 8 7 0 -3.429251 3.811266 0.714033 9 7 0 8.644190 1.043178 -1.642077 10 6 0 -1.567086 -0.226794 -0.158142 11 6 0 -0.895875 -1.588499 0.252267 12 6 0 -1.417777 0.807701 0.993751 13 6 0 -3.056459 -0.467858 -0.479200 14 6 0 -0.813845 -2.555121 -0.943466 15 6 0 0.473757 -1.417748 0.869457 16 6 0 -3.985249 -0.883661 0.479318 17 6 0 -3.549064 -0.283552 -1.777163 18 6 0 2.657252 -1.002421 1.071292 19 6 0 -5.327667 -1.107732 0.209043 20 6 0 -4.888888 -0.495653 -2.100919 21 6 0 -3.082329 2.703240 1.354401 22 6 0 2.414596 -1.387436 2.368534 23 6 0 -5.757336 -0.904303 -1.097014 24 6 0 3.950182 -0.573001 0.507600 25 6 0 -2.610151 3.797929 -0.369594 26 6 0 5.138482 -0.616775 1.258715 27 6 0 4.007945 -0.103761 -0.816671 28 6 0 6.344630 -0.202488 0.711611 29 6 0 5.210085 0.312381 -1.373806 30 6 0 6.390327 0.267283 -0.612925 31 6 0 7.633469 0.695273 -1.181390 32 1 0 -1.542245 -2.027682 1.017391 33 1 0 -0.355618 1.018394 1.134301 34 1 0 -1.835908 0.425640 1.924253 35 1 0 -0.157220 -2.147937 -1.712965 36 1 0 -1.803880 -2.721143 -1.375122 37 1 0 -0.415031 -3.519420 -0.617087 38 1 0 -1.049479 1.210154 -1.366274 39 1 0 -2.849509 0.027242 -2.543513 40 1 0 -6.008121 -1.427828 0.988362 41 1 0 -5.258950 -0.349785 -3.109111 42 1 0 -3.501920 2.336902 2.280671 43 1 0 3.102662 -1.446900 3.198618 44 1 0 -2.616072 4.564917 -1.131396 45 1 0 5.127362 -0.983293 2.279631 46 1 0 3.094399 -0.070043 -1.398075 47 1 0 7.254701 -0.241868 1.300154 48 1 0 5.242817 0.673971 -2.395842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456565 0.000000 3 F 8.782202 4.697070 0.000000 4 O 4.676219 4.289001 6.323614 0.000000 5 N 5.154880 3.637994 6.244925 2.955061 0.000000 6 N 2.575969 5.337128 8.755658 3.149410 4.799492 7 N 6.022548 4.779984 6.616445 2.808076 1.362185 8 N 7.241507 5.012581 6.467786 4.820053 2.199177 9 N 9.388878 12.859340 15.849539 9.564899 11.039879 10 C 3.913952 2.906644 5.694401 1.413341 2.498281 11 C 2.854685 3.112902 6.392182 2.404638 3.867677 12 C 3.742954 2.970785 6.415179 2.419869 1.457261 13 C 5.059760 2.382021 4.151932 2.432296 2.947911 14 C 3.923032 4.132480 6.421460 2.827293 5.063363 15 C 1.768805 4.155932 7.866542 3.052215 4.329673 16 C 5.260092 1.363207 3.601203 3.752052 3.504372 17 C 6.303254 3.629679 3.624705 2.761933 3.702424 18 C 2.554503 6.267834 10.020180 4.439156 5.669017 19 C 6.559976 2.344210 2.353158 4.886992 4.550733 20 C 7.441399 4.124175 2.363509 4.154149 4.704933 21 C 6.039653 3.844831 6.154964 4.231660 1.348580 22 C 1.725638 6.024466 10.191904 5.195335 5.921104 23 C 7.526503 3.603447 1.347138 5.014432 5.039106 24 C 4.000754 7.643278 11.181133 5.223397 6.599249 25 C 7.163506 5.417151 6.703077 4.055503 2.099771 26 C 4.730118 8.737560 12.488116 6.597774 7.736476 27 C 4.997738 8.066731 11.124455 4.925798 6.651772 28 C 6.107510 10.011198 13.594520 7.514155 8.740549 29 C 6.318624 9.429616 12.348554 6.092370 7.793284 30 C 6.798876 10.330669 13.539099 7.304121 8.773313 31 C 8.227312 11.721937 14.801722 8.527461 10.003804 32 H 2.781430 2.357077 6.084380 3.314283 4.139084 33 H 3.353832 3.895737 7.470153 2.605525 2.077627 34 H 3.475205 2.309139 6.371056 3.366069 2.063576 35 H 4.395669 4.985757 6.983105 2.537926 5.222316 36 H 4.792831 3.953886 5.492203 3.110944 5.218770 37 H 3.807232 4.640605 7.104808 3.857831 5.974242 38 H 5.275983 4.629500 6.440433 0.978115 2.462789 39 H 6.519095 4.506057 4.508954 2.339115 3.896129 40 H 6.953439 2.578650 2.616025 5.858763 5.248942 41 H 8.398249 5.207736 2.602849 4.774693 5.501407 42 H 5.941739 3.465097 6.164495 4.902968 2.137106 43 H 2.458086 6.836714 11.150899 6.243110 6.754707 44 H 8.099228 6.422320 7.213229 4.654514 3.141268 45 H 4.460952 8.715185 12.723925 7.101419 7.999130 46 H 4.925319 7.447279 10.203747 3.989902 5.989508 47 H 6.807329 10.869376 14.586896 8.555308 9.650870 48 H 7.140771 9.904138 12.468705 6.236286 8.083994 6 7 8 9 10 6 N 0.000000 7 N 5.091331 0.000000 8 N 6.958186 2.263724 0.000000 9 N 7.633108 10.635327 12.608788 0.000000 10 C 3.240262 3.009958 4.531476 10.396396 0.000000 11 C 2.504106 4.492920 5.982364 10.076066 1.572641 12 C 3.566553 2.446064 3.625696 10.404144 1.555420 13 C 4.692809 3.474088 4.457991 11.854986 1.542537 14 C 3.050496 5.429870 7.079444 10.143482 2.570060 15 C 1.298181 4.924714 6.526884 8.894938 2.576698 16 C 5.537544 4.357276 4.733557 12.950512 2.585603 17 C 5.532682 3.771443 4.794575 12.265965 2.559822 18 C 1.384324 6.010945 7.768187 6.884059 4.467454 19 C 6.873647 5.288877 5.296748 14.257133 3.879799 20 C 6.870261 4.803273 5.348274 13.628012 3.857594 21 C 6.048928 2.209455 1.325952 12.216625 3.628891 22 C 2.320137 6.531653 7.994650 7.797481 4.856437 23 C 7.426524 5.450455 5.562056 14.542824 4.347263 24 C 2.461847 6.697390 8.586061 5.409884 5.568063 25 C 6.400848 1.327376 1.358437 11.656245 4.163063 26 C 3.755694 7.883806 9.659724 4.843555 6.864708 27 C 2.838255 6.471465 8.542973 4.846806 5.615138 28 C 4.892333 8.724866 10.565934 3.518452 7.959416 29 C 4.226366 7.468013 9.551931 3.521237 6.906417 30 C 5.089077 8.545890 10.523533 2.596356 7.985698 31 C 6.487330 9.668060 11.648425 1.163970 9.303088 32 H 3.334676 5.010476 6.143788 10.966604 2.150742 33 H 2.933024 2.742842 4.174204 9.418356 2.165308 34 H 4.045911 3.318165 3.932663 11.087494 2.198706 35 H 2.826215 5.329313 7.218629 9.362321 2.845344 36 H 4.087161 5.565233 7.048316 11.108714 2.785477 37 H 3.283418 6.432117 8.037186 10.194968 3.518415 38 H 3.789536 1.955362 4.093504 9.699029 1.947387 39 H 5.312563 3.618567 5.026584 11.573670 2.720136 40 H 7.600213 6.119328 5.845847 15.090238 4.741281 41 H 7.617611 5.381887 5.939577 14.049549 4.727917 42 H 6.399731 3.239110 2.152530 12.829250 4.032856 43 H 3.362962 7.398775 8.745705 7.767969 5.879034 44 H 7.108878 2.106050 2.152872 11.809189 5.000809 45 H 4.118724 8.312831 9.932498 5.643975 7.164543 46 H 2.455534 5.721277 7.879313 5.665596 4.826122 47 H 5.858998 9.678149 11.441953 3.498391 8.941521 48 H 4.854202 7.586955 9.732353 3.503400 7.224504 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541457 2.545961 0.000000 14 C 1.539761 3.927609 3.098632 0.000000 15 C 1.511943 2.923350 3.896613 2.497644 0.000000 16 C 3.176882 3.117252 1.397963 3.856928 4.507792 17 C 3.586208 3.662129 1.400477 3.651917 4.947129 18 C 3.693102 4.459643 5.944433 4.303329 2.231790 19 C 4.458002 4.424013 2.457947 4.878299 5.847117 20 C 4.761927 4.829526 2.447149 4.710316 6.199302 21 C 4.941083 2.548307 3.663145 6.170621 5.464747 22 C 3.934239 4.625553 6.235997 4.770290 2.452552 23 C 5.091413 5.112146 2.804802 5.214104 6.554171 24 C 4.957893 5.563961 7.076571 5.360070 3.595841 25 C 5.686744 3.495987 4.290472 6.627012 6.184579 26 C 6.194405 6.714452 8.378519 6.636037 4.748972 27 C 5.233979 5.791964 7.081826 5.410629 4.130384 28 C 7.386267 7.832946 9.479922 7.714786 5.997409 29 C 6.598500 7.055439 8.351338 6.685469 5.518911 30 C 7.568436 7.989990 9.476290 7.744373 6.327921 31 C 8.945429 9.309614 10.775922 9.054213 7.741595 32 H 1.093659 2.838212 2.639257 2.157248 2.111437 33 H 2.804595 1.091938 3.479494 4.158978 2.587043 34 H 2.781359 1.089330 2.839837 4.260676 3.137711 35 H 2.172721 4.201322 3.570773 1.090451 2.756848 36 H 2.180768 4.267713 2.729271 1.092730 3.453201 37 H 2.171507 4.724857 4.038339 1.093366 2.723377 38 H 3.236623 2.422256 2.762352 3.796259 3.771552 39 H 3.774082 3.895024 2.132918 3.656867 4.977998 40 H 5.167466 5.105769 3.433306 5.655373 6.482976 41 H 5.645325 5.738281 3.432396 5.414100 7.059283 42 H 5.129782 2.887606 3.960051 6.446138 5.647559 43 H 4.968836 5.511718 7.240141 5.807240 3.512404 44 H 6.537441 4.479825 5.093930 7.346991 7.024438 45 H 6.384032 6.906518 8.651691 6.939520 4.881945 46 H 4.577295 5.181795 6.231825 4.653671 3.718302 47 H 8.327267 8.741130 10.466002 8.688292 6.895607 48 H 7.057960 7.474673 8.593909 7.015667 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375309 0.000000 18 C 6.669885 6.866501 0.000000 19 C 1.387567 2.790648 8.032030 0.000000 20 C 2.761292 1.394608 8.201461 2.429628 0.000000 21 C 3.800907 4.352639 6.837753 4.569124 5.043392 22 C 6.691857 7.346470 1.374757 8.042654 8.608843 23 C 2.371822 2.392572 8.690022 1.389886 1.388893 24 C 7.941560 7.844911 1.474387 9.298041 9.216264 25 C 4.952660 4.418292 7.270835 5.637839 5.159939 26 C 9.160849 9.208749 2.518005 10.530106 10.575914 27 C 8.135047 7.619926 2.489250 9.445301 8.997584 28 C 10.354919 10.202242 3.790253 11.718129 11.583962 29 C 9.456149 8.788659 3.771493 10.750179 10.157306 30 C 10.496201 10.022493 4.287724 11.826989 11.402495 31 C 11.842533 11.241089 5.720094 13.159604 12.612424 32 H 2.750741 3.857311 4.323175 3.978587 4.824002 33 H 4.149824 4.513290 3.628367 5.486145 5.771440 34 H 2.902029 4.139848 4.791179 4.181573 5.135317 35 H 4.588932 3.871002 4.121353 5.613346 5.026851 36 H 3.402007 3.024757 5.370349 4.186854 3.872578 37 H 4.571191 4.651751 4.315649 5.534684 5.600029 38 H 4.050804 2.940733 4.957527 5.114402 4.265036 39 H 3.355169 1.083172 6.667192 3.873758 2.151365 40 H 2.155749 3.873559 8.676206 1.082967 3.415449 41 H 3.845017 2.168451 8.975966 3.404313 1.083824 42 H 3.721627 4.830634 7.109787 4.414805 5.398646 43 H 7.612510 8.387922 2.218438 8.951147 9.636121 44 H 5.844318 4.979472 7.978410 6.428722 5.631610 45 H 9.289281 9.603520 2.749890 10.658821 10.943138 46 H 7.369396 6.657695 2.675480 8.636598 8.025460 47 H 11.288142 11.233565 4.665550 12.659235 12.613424 48 H 9.790299 8.865483 4.638583 11.031547 10.203256 21 22 23 24 25 21 C 0.000000 22 C 6.926636 0.000000 23 C 5.116588 8.889540 0.000000 24 C 7.804296 2.546450 9.844819 0.000000 25 C 2.096058 7.722269 5.704814 7.931738 0.000000 26 C 8.866419 3.040587 11.151277 1.406466 9.065446 27 C 7.928732 3.785778 9.802050 1.406135 7.695600 28 C 9.885544 4.426585 12.256477 2.431518 9.867139 29 C 9.051157 4.970839 11.038173 2.431243 8.620532 30 C 9.976746 5.237712 12.213627 2.813531 9.671260 31 C 11.193323 6.646523 13.486268 4.245916 10.733929 32 H 4.986688 4.229905 4.847647 5.704624 6.082918 33 H 3.212803 3.871103 6.152568 4.633056 3.882066 34 H 2.658149 4.642351 5.125856 6.040119 4.151328 35 H 6.441965 4.883773 5.769516 4.927686 6.570756 36 H 6.205534 5.795625 4.359824 6.424047 6.645258 37 H 7.051435 4.633150 5.967360 5.385294 7.643520 38 H 3.709967 5.718049 5.167915 5.629179 3.182082 39 H 4.733805 7.337597 3.378697 7.476991 4.359048 40 H 5.075428 8.535144 2.164663 10.006481 6.379560 41 H 5.829372 9.484969 2.145790 9.896390 5.632462 42 H 1.080850 6.991679 5.196256 8.194214 3.154958 43 H 7.673259 1.079819 9.861360 2.953569 8.536779 44 H 3.140449 8.543281 6.307225 8.497070 1.081040 45 H 9.046856 2.744145 11.396694 2.166608 9.473520 46 H 7.308844 4.047838 8.896058 2.148703 6.968563 47 H 10.748526 5.087276 13.247579 3.414328 10.789964 48 H 9.353625 5.911642 11.188443 3.414062 8.691024 26 27 28 29 30 26 C 0.000000 27 C 2.418372 0.000000 28 C 1.387713 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730401 2.459783 2.460979 1.432386 32 H 6.832350 6.153850 8.101088 7.535760 8.417273 33 H 5.733619 4.909807 6.823675 6.145413 7.008904 34 H 7.083198 6.476384 8.293747 7.780491 8.610069 35 H 6.262571 4.725527 7.206760 5.914064 7.064966 36 H 7.717632 6.398427 8.780449 7.641856 8.755379 37 H 6.541061 5.591894 7.645945 6.848156 7.787941 38 H 6.965565 5.254139 7.809354 6.323622 7.537059 39 H 8.870158 7.072753 9.756065 8.149023 9.442424 40 H 11.179341 10.263181 12.416461 11.595530 12.615825 41 H 11.280770 9.549406 12.217310 10.632518 11.929685 42 H 9.188316 8.482243 10.289071 9.661931 10.512505 43 H 2.932046 4.329678 4.271314 5.333232 5.317427 44 H 9.627859 8.110069 10.315959 8.910194 9.992682 45 H 1.084772 3.407897 2.133093 3.877270 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404906 47 H 2.149571 3.878331 1.084511 3.411409 2.160151 48 H 3.877202 2.150246 3.411515 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820532 0.000000 33 H 8.324202 3.271136 0.000000 34 H 9.969294 2.632000 1.779506 0.000000 35 H 8.310310 3.063919 4.262855 4.761370 0.000000 36 H 10.038574 2.504687 4.730624 4.559511 1.776004 37 H 9.102770 2.483428 4.864427 4.903142 1.774368 38 H 8.700165 4.050710 2.602132 3.472967 3.491861 39 H 10.592189 4.314127 4.552823 4.598592 3.559443 40 H 13.975276 4.506076 6.160852 4.660321 6.484502 41 H 13.077565 5.801488 6.627302 6.136225 5.586611 42 H 11.776149 4.948312 3.598867 2.560381 6.873858 43 H 6.655944 5.164321 4.722158 5.433221 5.936492 44 H 10.955808 7.016605 4.777118 5.203774 7.172627 45 H 4.590950 6.867871 5.948244 7.113264 6.724882 46 H 4.608233 5.582588 4.415908 5.965861 3.871670 47 H 2.679508 8.980832 7.715745 9.136424 8.224875 48 H 2.681522 8.061399 6.627443 8.296580 6.131059 36 37 38 39 40 36 H 0.000000 37 H 1.772220 0.000000 38 H 4.003035 4.830391 0.000000 39 H 3.164190 4.713451 2.454645 0.000000 40 H 4.993432 6.183436 6.090269 4.956632 0.000000 41 H 4.535148 6.302406 4.815655 2.503489 4.302641 42 H 6.467764 7.226506 4.536985 5.388221 4.703647 43 H 6.827660 5.588301 6.718515 8.400804 9.375071 44 H 7.335238 8.394379 3.709962 4.758053 7.205023 45 H 8.026173 6.748410 7.500480 9.376267 11.218911 46 H 5.569739 4.982393 4.337240 6.054052 9.507604 47 H 9.765337 8.558209 8.841811 10.813939 13.319391 48 H 7.888257 7.263590 6.398476 8.119471 11.935409 41 42 43 44 45 41 H 0.000000 42 H 6.273372 0.000000 43 H 10.531271 7.666830 0.000000 44 H 5.920343 4.170249 9.359214 0.000000 45 H 11.718164 9.245983 2.271317 10.118227 0.000000 46 H 8.531374 7.927041 4.798477 7.359583 4.300289 47 H 13.268185 11.104791 4.721832 11.244990 2.456554 48 H 10.575629 10.055125 6.354238 8.860046 4.961845 46 47 48 46 H 0.000000 47 H 4.961661 0.000000 48 H 2.482901 4.306603 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565357954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 1630 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000000540 -0.000000522 2 9 0.000000275 -0.000000846 -0.000000121 3 9 0.000000656 0.000000053 0.000000071 4 8 -0.000000450 0.000000698 0.000000807 5 7 0.000000422 0.000000066 -0.000000113 6 7 0.000000361 -0.000000351 -0.000000679 7 7 -0.000000180 -0.000000511 0.000001249 8 7 -0.000000536 -0.000000721 0.000001885 9 7 0.000000173 0.000001292 0.000000050 10 6 0.000000178 0.000000324 -0.000000929 11 6 0.000000370 -0.000000656 -0.000000723 12 6 -0.000000395 0.000000107 0.000000659 13 6 0.000000212 -0.000000252 0.000000873 14 6 -0.000000042 0.000000364 -0.000000436 15 6 -0.000000549 -0.000000134 -0.000000300 16 6 0.000000004 -0.000000467 -0.000000944 17 6 0.000000044 0.000000287 0.000000054 18 6 0.000000062 0.000000597 -0.000000050 19 6 0.000000513 -0.000000403 -0.000000085 20 6 0.000000375 0.000000329 -0.000000012 21 6 -0.000000880 -0.000000057 0.000001376 22 6 0.000000488 -0.000000880 -0.000000791 23 6 -0.000001225 -0.000000424 -0.000000200 24 6 0.000000094 0.000000016 -0.000000206 25 6 0.000000255 -0.000000556 0.000001149 26 6 -0.000000416 -0.000000082 -0.000000364 27 6 0.000000088 0.000000364 0.000000374 28 6 0.000000489 0.000000492 -0.000000691 29 6 -0.000000044 0.000000954 -0.000000197 30 6 0.000000032 0.000000600 0.000000233 31 6 -0.000000421 0.000000876 0.000000078 32 1 -0.000000107 -0.000000483 -0.000000623 33 1 -0.000000083 -0.000000511 0.000000218 34 1 0.000000198 -0.000000626 0.000000204 35 1 0.000000156 0.000000524 -0.000000665 36 1 0.000000127 0.000000276 -0.000000852 37 1 0.000000362 0.000000098 -0.000001148 38 1 -0.000000281 0.000000094 0.000000337 39 1 -0.000000202 0.000000693 0.000000067 40 1 0.000000014 -0.000000744 -0.000000383 41 1 -0.000000051 0.000000615 0.000000094 42 1 -0.000000036 -0.000001307 0.000000914 43 1 0.000000051 -0.000000994 -0.000000533 44 1 -0.000000377 0.000000148 0.000001581 45 1 0.000000112 -0.000000339 -0.000000526 46 1 -0.000000216 0.000000688 -0.000000032 47 1 -0.000000048 0.000000173 -0.000000435 48 1 0.000000006 0.000001154 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000811 RMS 0.000000188 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= -5.14D-11 DEPred=-9.76D-11 R= 5.26D-01 Trust test= 5.26D-01 RLast= 9.48D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00241 0.00311 0.00468 0.00603 Eigenvalues --- 0.00642 0.00952 0.01238 0.01254 0.01452 Eigenvalues --- 0.01745 0.01803 0.01906 0.01928 0.01993 Eigenvalues --- 0.02017 0.02081 0.02090 0.02107 0.02126 Eigenvalues --- 0.02130 0.02133 0.02146 0.02161 0.02167 Eigenvalues --- 0.02191 0.02200 0.02227 0.02235 0.02250 Eigenvalues --- 0.02394 0.02446 0.02618 0.02822 0.03794 Eigenvalues --- 0.04779 0.04861 0.05198 0.05526 0.05613 Eigenvalues --- 0.05639 0.05809 0.05955 0.06393 0.07197 Eigenvalues --- 0.07656 0.08102 0.08237 0.09449 0.12522 Eigenvalues --- 0.14769 0.15076 0.15569 0.15976 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16018 0.16093 0.16160 0.16441 0.17241 Eigenvalues --- 0.18016 0.18737 0.19926 0.21249 0.21954 Eigenvalues --- 0.22432 0.22706 0.23064 0.23894 0.24067 Eigenvalues --- 0.24187 0.24564 0.24689 0.24970 0.25001 Eigenvalues --- 0.25117 0.25728 0.25779 0.26093 0.26445 Eigenvalues --- 0.26817 0.27250 0.28528 0.28845 0.30465 Eigenvalues --- 0.31293 0.31773 0.32957 0.34197 0.34433 Eigenvalues --- 0.34537 0.34663 0.34697 0.34829 0.35150 Eigenvalues --- 0.35228 0.35427 0.35437 0.35473 0.35532 Eigenvalues --- 0.35629 0.35654 0.35699 0.35922 0.36081 Eigenvalues --- 0.36324 0.40704 0.41154 0.41844 0.42029 Eigenvalues --- 0.42453 0.42642 0.44014 0.44481 0.45252 Eigenvalues --- 0.45714 0.46120 0.46515 0.46900 0.47097 Eigenvalues --- 0.47229 0.48064 0.49104 0.49987 0.50627 Eigenvalues --- 0.51783 0.53030 0.54262 0.55487 0.59656 Eigenvalues --- 0.62278 0.63724 1.25299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.74251935D-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= 1.09996456D-03 Quartic linear search produced a step of -0.30328. 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 3.34256 0.00000 0.00000 -0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67083 -0.00000 0.00000 -0.00000 -0.00000 2.67083 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57416 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 -0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 -0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 0.00000 -0.00000 2.50838 R13 2.50569 -0.00000 -0.00000 -0.00000 -0.00000 2.50568 R14 2.56707 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 -0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 -0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 -0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 -0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 -0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 -0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65784 -0.00000 -0.00000 0.00000 -0.00000 2.65784 R41 2.65721 -0.00000 -0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 -0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 -0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 0.00000 2.04731 R47 2.65718 -0.00000 -0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 -0.00000 0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 0.00000 1.87876 A3 2.09993 -0.00000 -0.00000 0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27731 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 0.00000 1.96464 A7 1.79147 -0.00000 -0.00000 0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 -0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 -0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 -0.00000 0.00000 -0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 -0.00000 0.00000 0.00000 1.92918 A15 1.94298 0.00000 -0.00000 0.00000 -0.00000 1.94298 A16 1.97727 0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 -0.00000 -0.00000 -0.00000 1.89935 A20 1.87041 0.00000 -0.00000 0.00000 0.00000 1.87041 A21 1.95483 -0.00000 0.00000 -0.00000 0.00000 1.95483 A22 1.89063 0.00000 -0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 -0.00000 0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 -0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 -0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 -0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 -0.00000 -0.00000 0.00000 -0.00000 1.92375 A31 1.93251 0.00000 0.00000 -0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 -0.00000 0.00000 1.91908 A33 1.90027 -0.00000 -0.00000 0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 -0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 -0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 -0.00000 0.00000 -0.00000 1.97868 A37 2.10745 0.00000 -0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 -0.00000 0.00000 -0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 -0.00000 0.00000 0.00000 2.13301 A43 2.05591 0.00000 -0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 -0.00000 0.00000 -0.00000 1.99791 A46 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 0.00000 2.21070 A48 2.04708 0.00000 -0.00000 0.00000 0.00000 2.04708 A49 2.11232 0.00000 -0.00000 0.00000 0.00000 2.11232 A50 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 -0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 -0.00000 -0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20873 0.00000 -0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10527 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 0.00000 -0.00000 0.00000 0.00000 2.25020 A60 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08557 0.00000 -0.00000 0.00000 0.00000 2.08557 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 -0.00000 0.00000 0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 -0.00000 -0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 -0.00000 0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 -0.00000 0.00000 0.00000 2.09956 A71 2.07239 0.00000 -0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 0.00000 -0.00000 0.00000 0.00000 2.10990 A73 2.07277 -0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 -0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 0.00000 -0.00000 0.00000 2.09366 A76 2.09968 0.00000 -0.00000 0.00000 0.00000 2.09968 A77 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 -0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 -0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 -0.00000 0.00000 -0.00000 2.08698 A82 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D1 0.00624 -0.00000 -0.00000 -0.00000 -0.00000 0.00624 D2 3.11635 -0.00000 -0.00000 -0.00001 -0.00002 3.11633 D3 -0.00390 0.00000 0.00000 0.00001 0.00001 -0.00389 D4 3.13391 0.00000 0.00000 0.00001 0.00001 3.13392 D5 -2.78351 -0.00000 0.00001 0.00001 0.00001 -2.78349 D6 -0.70595 -0.00000 0.00001 0.00001 0.00002 -0.70593 D7 1.42039 0.00000 0.00001 0.00001 0.00002 1.42041 D8 3.11852 -0.00000 0.00000 -0.00000 -0.00000 3.11852 D9 -0.00040 0.00000 -0.00000 0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 -0.00000 -0.00001 -0.00001 -0.99645 D11 1.09108 -0.00000 -0.00000 -0.00001 -0.00001 1.09107 D12 -3.13304 -0.00000 -0.00000 -0.00001 -0.00001 -3.13305 D13 2.11699 0.00000 0.00000 -0.00001 -0.00001 2.11698 D14 -2.07867 -0.00000 0.00000 -0.00001 -0.00001 -2.07868 D15 -0.01960 -0.00000 0.00000 -0.00001 -0.00001 -0.01961 D16 -0.00445 -0.00000 0.00000 -0.00000 0.00000 -0.00445 D17 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D18 -3.12030 0.00000 0.00000 0.00000 0.00000 -3.12030 D19 0.02749 -0.00000 -0.00000 0.00000 -0.00000 0.02749 D20 -0.00675 -0.00000 -0.00000 -0.00000 -0.00000 -0.00676 D21 -3.11496 0.00000 0.00000 0.00001 0.00001 -3.11495 D22 0.00372 0.00000 0.00000 0.00001 0.00001 0.00373 D23 -3.13380 0.00000 -0.00000 -0.00000 -0.00000 -3.13380 D24 0.00516 -0.00000 0.00000 -0.00000 0.00000 0.00516 D25 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D26 0.00705 -0.00000 -0.00000 0.00000 -0.00000 0.00705 D27 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D28 -0.00775 0.00000 0.00000 -0.00000 0.00000 -0.00775 D29 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D30 -0.90671 -0.00000 0.00000 0.00001 0.00001 -0.90670 D31 1.26450 -0.00000 0.00000 0.00001 0.00001 1.26451 D32 -2.97088 0.00000 0.00000 0.00001 0.00001 -2.97087 D33 -2.97440 0.00000 0.00000 0.00001 0.00001 -2.97439 D34 -0.80319 0.00000 0.00000 0.00001 0.00001 -0.80318 D35 1.24461 0.00000 0.00000 0.00001 0.00001 1.24462 D36 1.18753 -0.00000 0.00000 0.00001 0.00001 1.18754 D37 -2.92445 -0.00000 0.00000 0.00001 0.00001 -2.92444 D38 -0.87665 -0.00000 0.00000 0.00001 0.00001 -0.87664 D39 1.15716 -0.00000 -0.00000 -0.00001 -0.00001 1.15715 D40 -0.92874 -0.00000 -0.00000 -0.00001 -0.00001 -0.92875 D41 -3.02845 -0.00000 -0.00000 -0.00001 -0.00001 -3.02846 D42 -3.07934 0.00000 -0.00000 -0.00001 -0.00001 -3.07935 D43 1.11794 0.00000 -0.00000 -0.00001 -0.00001 1.11793 D44 -0.98176 0.00000 -0.00000 -0.00001 -0.00001 -0.98177 D45 -0.97062 -0.00000 -0.00000 -0.00001 -0.00001 -0.97063 D46 -3.05652 -0.00000 -0.00000 -0.00001 -0.00001 -3.05654 D47 1.12696 -0.00000 -0.00000 -0.00001 -0.00001 1.12695 D48 -3.09135 0.00000 -0.00000 -0.00001 -0.00001 -3.09136 D49 0.05739 0.00000 -0.00000 -0.00001 -0.00001 0.05738 D50 1.13564 -0.00000 -0.00000 -0.00001 -0.00001 1.13563 D51 -1.99881 -0.00000 -0.00000 -0.00001 -0.00001 -1.99882 D52 -0.97974 -0.00000 -0.00000 -0.00001 -0.00001 -0.97975 D53 2.16899 -0.00000 -0.00001 -0.00001 -0.00001 2.16898 D54 1.12591 0.00000 0.00000 0.00001 0.00001 1.12592 D55 -0.97778 0.00000 0.00000 0.00001 0.00001 -0.97777 D56 -3.06641 0.00000 0.00000 0.00001 0.00001 -3.06640 D57 -1.07870 -0.00000 0.00000 0.00001 0.00001 -1.07869 D58 3.10079 -0.00000 0.00000 0.00001 0.00001 3.10080 D59 1.01216 -0.00000 0.00000 0.00001 0.00001 1.01217 D60 -3.12148 -0.00000 0.00000 0.00001 0.00001 -3.12147 D61 1.05801 -0.00000 0.00000 0.00001 0.00001 1.05802 D62 -1.03062 -0.00000 0.00000 0.00001 0.00001 -1.03061 D63 1.96625 0.00000 0.00000 0.00001 0.00001 1.96626 D64 -1.21101 -0.00000 -0.00000 0.00000 0.00000 -1.21101 D65 -2.13187 0.00000 0.00000 0.00001 0.00001 -2.13185 D66 0.97406 0.00000 -0.00000 0.00000 0.00000 0.97407 D67 -0.07107 0.00000 0.00000 0.00001 0.00001 -0.07106 D68 3.03486 -0.00000 -0.00000 0.00000 0.00000 3.03486 D69 0.00141 0.00000 -0.00000 0.00000 0.00000 0.00141 D70 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D71 3.13616 -0.00000 0.00000 0.00000 0.00000 3.13617 D72 -0.00484 -0.00000 0.00000 0.00000 0.00000 -0.00484 D73 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D74 0.00562 -0.00000 0.00000 -0.00000 0.00000 0.00562 D75 0.00426 -0.00000 -0.00000 -0.00000 -0.00000 0.00426 D76 -3.12930 -0.00000 -0.00000 -0.00000 -0.00000 -3.12930 D77 -3.13910 0.00000 -0.00000 -0.00000 -0.00000 -3.13910 D78 0.00272 0.00000 -0.00000 -0.00000 -0.00000 0.00272 D79 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D80 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D81 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D82 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D83 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00825 0.00000 0.00000 -0.00000 -0.00000 -0.00825 D85 0.00110 -0.00000 -0.00000 -0.00001 -0.00001 0.00109 D86 -3.13630 -0.00000 -0.00000 -0.00001 -0.00001 -3.13632 D87 3.13825 -0.00000 0.00000 -0.00000 0.00000 3.13825 D88 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -3.05556 0.00000 -0.00000 -0.00004 -0.00004 -3.05560 D90 0.08701 0.00000 -0.00000 -0.00004 -0.00004 0.08697 D91 0.09065 -0.00000 -0.00001 -0.00005 -0.00006 0.09060 D92 -3.04996 -0.00000 -0.00001 -0.00005 -0.00005 -3.05002 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D96 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D97 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 -0.00000 -0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 -0.00000 -0.00000 -0.00000 -3.13662 D102 0.01176 0.00000 -0.00000 -0.00001 -0.00001 0.01175 D103 0.00400 -0.00000 -0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 0.00000 -0.00000 -0.00001 -0.00001 -3.13081 D105 3.13735 -0.00000 -0.00000 0.00000 0.00000 3.13735 D106 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00222 D107 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 0.00000 0.00000 0.00000 0.00000 3.14032 D109 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13289 0.00000 0.00000 0.00000 0.00001 3.13289 D112 -0.00549 -0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 -0.00000 -0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 -0.00000 -0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00274 -0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 -0.00000 -0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.727339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751890 -1.801181 2.573648 2 9 0 -3.571793 -1.088478 1.762074 3 9 0 -7.055776 -1.114343 -1.388110 4 8 0 -0.881509 0.248937 -1.298845 5 7 0 -2.097684 2.061156 0.693424 6 7 0 1.545447 -1.031307 0.247025 7 7 0 -1.780890 2.763225 -0.430092 8 7 0 -3.429234 3.811278 0.714021 9 7 0 8.644192 1.043184 -1.642063 10 6 0 -1.567092 -0.226792 -0.158149 11 6 0 -0.895876 -1.588497 0.252256 12 6 0 -1.417777 0.807704 0.993744 13 6 0 -3.056466 -0.467861 -0.479196 14 6 0 -0.813840 -2.555112 -0.943482 15 6 0 0.473754 -1.417746 0.869450 16 6 0 -3.985247 -0.883678 0.479324 17 6 0 -3.549083 -0.283542 -1.777153 18 6 0 2.657250 -1.002424 1.071291 19 6 0 -5.327666 -1.107751 0.209057 20 6 0 -4.888908 -0.495646 -2.100901 21 6 0 -3.082322 2.703250 1.354389 22 6 0 2.414597 -1.387471 2.368524 23 6 0 -5.757347 -0.904311 -1.096994 24 6 0 3.950181 -0.573000 0.507604 25 6 0 -2.610125 3.797940 -0.369601 26 6 0 5.138474 -0.616741 1.258732 27 6 0 4.007952 -0.103789 -0.816677 28 6 0 6.344622 -0.202453 0.711629 29 6 0 5.210092 0.312355 -1.373810 30 6 0 6.390327 0.267287 -0.612917 31 6 0 7.633469 0.695279 -1.181380 32 1 0 -1.542248 -2.027686 1.017375 33 1 0 -0.355616 1.018389 1.134295 34 1 0 -1.835911 0.425647 1.924247 35 1 0 -0.157207 -2.147927 -1.712973 36 1 0 -1.803872 -2.721128 -1.375147 37 1 0 -0.415032 -3.519415 -0.617105 38 1 0 -1.049485 1.210158 -1.366277 39 1 0 -2.849536 0.027265 -2.543506 40 1 0 -6.008113 -1.427857 0.988378 41 1 0 -5.258978 -0.349769 -3.109089 42 1 0 -3.501920 2.336909 2.280654 43 1 0 3.102664 -1.446963 3.198604 44 1 0 -2.616038 4.564929 -1.131401 45 1 0 5.127348 -0.983230 2.279658 46 1 0 3.094410 -0.070094 -1.398089 47 1 0 7.254689 -0.241807 1.300182 48 1 0 5.242830 0.673923 -2.395853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456550 0.000000 3 F 8.782194 4.697069 0.000000 4 O 4.676235 4.289001 6.323613 0.000000 5 N 5.154897 3.638023 6.244938 2.955056 0.000000 6 N 2.575969 5.337115 8.755661 3.149421 4.799480 7 N 6.022560 4.780015 6.616476 2.808071 1.362184 8 N 7.241527 5.012619 6.467805 4.820042 2.199176 9 N 9.388880 12.859333 15.849556 9.564915 11.039867 10 C 3.913961 2.906645 5.694401 1.413340 2.498282 11 C 2.854686 3.112893 6.392182 2.404638 3.867679 12 C 3.742971 2.970796 6.415180 2.419869 1.457261 13 C 5.059760 2.382020 4.151933 2.432295 2.947919 14 C 3.923025 4.132475 6.421470 2.827287 5.063363 15 C 1.768806 4.155917 7.866540 3.052223 4.329669 16 C 5.260083 1.363207 3.601203 3.752051 3.504394 17 C 6.303259 3.629678 3.624705 2.761931 3.702421 18 C 2.554503 6.267820 10.020183 4.439174 5.669013 19 C 6.559965 2.344210 2.353158 4.886992 4.550755 20 C 7.441400 4.124174 2.363510 4.154148 4.704935 21 C 6.039674 3.844866 6.154970 4.231652 1.348581 22 C 1.725638 6.024454 10.191902 5.195357 5.921121 23 C 7.526497 3.603447 1.347138 5.014431 5.039120 24 C 4.000754 7.643266 11.181140 5.223415 6.599241 25 C 7.163520 5.417188 6.703111 4.055494 2.099770 26 C 4.730119 8.737542 12.488119 6.597786 7.736452 27 C 4.997738 8.066728 11.124470 4.925822 6.651780 28 C 6.107512 10.011183 13.594526 7.514169 8.740526 29 C 6.318625 9.429613 12.348570 6.092392 7.793289 30 C 6.798877 10.330660 13.539111 7.304138 8.773302 31 C 8.227313 11.721929 14.801737 8.527478 10.003792 32 H 2.781431 2.357063 6.084369 3.314282 4.139093 33 H 3.353846 3.895740 7.470155 2.605530 2.077627 34 H 3.475226 2.309148 6.371049 3.366070 2.063575 35 H 4.395658 4.985757 6.983129 2.537926 5.222315 36 H 4.792828 3.953889 5.492215 3.110925 5.218769 37 H 3.807222 4.640591 7.104808 3.857829 5.974243 38 H 5.275995 4.629508 6.440444 0.978115 2.462780 39 H 6.519106 4.506057 4.508954 2.339113 3.896114 40 H 6.953423 2.578650 2.616024 5.858763 5.248968 41 H 8.398252 5.207735 2.602849 4.774691 5.501404 42 H 5.941762 3.465124 6.164484 4.902958 2.137106 43 H 2.458085 6.836704 11.150897 6.243137 6.754736 44 H 8.099240 6.422358 7.213273 4.654505 3.141266 45 H 4.460954 8.715161 12.723924 7.101428 7.999095 46 H 4.925318 7.447282 10.203766 3.989933 5.989532 47 H 6.807331 10.869357 14.586900 8.555319 9.650838 48 H 7.140772 9.904140 12.468727 6.236310 8.084008 6 7 8 9 10 6 N 0.000000 7 N 5.091314 0.000000 8 N 6.958173 2.263725 0.000000 9 N 7.633108 10.635306 12.608771 0.000000 10 C 3.240264 3.009961 4.531475 10.396401 0.000000 11 C 2.504107 4.492920 5.982366 10.076066 1.572642 12 C 3.566546 2.446062 3.625695 10.404141 1.555421 13 C 4.692811 3.474107 4.457999 11.854995 1.542537 14 C 3.050496 5.429867 7.079444 10.143477 2.570060 15 C 1.298181 4.924707 6.526880 8.894939 2.576699 16 C 5.537539 4.357307 4.733587 12.950514 2.585603 17 C 5.532693 3.771455 4.794566 12.265986 2.559821 18 C 1.384325 6.010936 7.768183 6.884059 4.467459 19 C 6.873644 5.288912 5.296781 14.257138 3.879800 20 C 6.870270 4.803292 5.348273 13.628034 3.857594 21 C 6.048918 2.209455 1.325951 12.216614 3.628889 22 C 2.320136 6.531664 7.994669 7.797483 4.856449 23 C 7.426528 5.450486 5.562074 14.542839 4.347264 24 C 2.461847 6.697376 8.586051 5.409885 5.568069 25 C 6.400831 1.327376 1.358438 11.656222 4.163064 26 C 3.755696 7.883773 9.659694 4.843554 6.864708 27 C 2.838253 6.471468 8.542981 4.846807 5.615149 28 C 4.892334 8.724833 10.565903 3.518451 7.959418 29 C 4.226364 7.468011 9.551934 3.521238 6.906427 30 C 5.089077 8.545871 10.523518 2.596356 7.985703 31 C 6.487330 9.668040 11.648408 1.163970 9.303093 32 H 3.334677 5.010483 6.143798 10.966604 2.150742 33 H 2.933009 2.742838 4.174205 9.418351 2.165308 34 H 4.045908 3.318163 3.932661 11.087492 2.198706 35 H 2.826210 5.329309 7.218627 9.362309 2.845349 36 H 4.087160 5.565229 7.048315 11.108705 2.785473 37 H 3.283425 6.432115 8.037187 10.194969 3.518415 38 H 3.789536 1.955354 4.093491 9.699037 1.947387 39 H 5.312581 3.618563 5.026558 11.573698 2.720135 40 H 7.600206 6.119366 5.845890 15.090239 4.741282 41 H 7.617624 5.381901 5.939566 14.049578 4.727917 42 H 6.399723 3.239110 2.152531 12.829243 4.032851 43 H 3.362962 7.398798 8.745739 7.767974 5.879050 44 H 7.108859 2.106050 2.152872 11.809160 5.000810 45 H 4.118729 8.312786 9.932453 5.643974 7.164540 46 H 2.455528 5.721299 7.879339 5.665597 4.826138 47 H 5.859001 9.678106 11.441910 3.498389 8.941519 48 H 4.854199 7.586965 9.732369 3.503401 7.224517 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545962 0.000000 14 C 1.539760 3.927609 3.098637 0.000000 15 C 1.511943 2.923348 3.896611 2.497643 0.000000 16 C 3.176876 3.117259 1.397962 3.856928 4.507784 17 C 3.586212 3.662125 1.400478 3.651930 4.947135 18 C 3.693103 4.459644 5.944436 4.303326 2.231791 19 C 4.457998 4.424018 2.457947 4.878301 5.847109 20 C 4.761929 4.829524 2.447150 4.710328 6.199306 21 C 4.941086 2.548307 3.663147 6.170623 5.464745 22 C 3.934239 4.625570 6.236002 4.770280 2.452552 23 C 5.091413 5.112148 2.804803 5.214112 6.554169 24 C 4.957894 5.563960 7.076576 5.360067 3.595841 25 C 5.686744 3.495986 4.290488 6.627009 6.184572 26 C 6.194408 6.714438 8.378520 6.636043 4.748975 27 C 5.233976 5.791975 7.081839 5.410614 4.130383 28 C 7.386269 7.832933 9.479925 7.714790 5.997411 29 C 6.598498 7.055446 8.351350 6.685455 5.518909 30 C 7.568436 7.989987 9.476298 7.744368 6.327922 31 C 8.945428 9.309611 10.775930 9.054208 7.741596 32 H 1.093659 2.838220 2.639250 2.157247 2.111438 33 H 2.804591 1.091937 3.479495 4.158970 2.587035 34 H 2.781366 1.089330 2.839832 4.260683 3.137713 35 H 2.172721 4.201322 3.570788 1.090451 2.756843 36 H 2.180767 4.267712 2.729273 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723380 38 H 3.236621 2.422252 2.762360 3.796254 3.771552 39 H 3.774090 3.895017 2.132919 3.656884 4.978009 40 H 5.167461 5.105776 3.433306 5.655375 6.482966 41 H 5.645329 5.738276 3.432396 5.414115 7.059289 42 H 5.129784 2.887605 3.960043 6.446138 5.647558 43 H 4.968836 5.511744 7.240148 5.807226 3.512404 44 H 6.537440 4.479823 5.093950 7.346987 7.024430 45 H 6.384038 6.906495 8.651688 6.939536 4.881950 46 H 4.577289 5.181817 6.231843 4.653644 3.718298 47 H 8.327271 8.741112 10.466002 8.688301 6.895610 48 H 7.057956 7.474687 8.593925 7.015647 6.146655 16 17 18 19 20 16 C 0.000000 17 C 2.375309 0.000000 18 C 6.669880 6.866513 0.000000 19 C 1.387567 2.790647 8.032026 0.000000 20 C 2.761292 1.394608 8.201471 2.429628 0.000000 21 C 3.800929 4.352625 6.837752 4.569145 5.043383 22 C 6.691852 7.346481 1.374757 8.042648 8.608850 23 C 2.371823 2.392572 8.690025 1.389886 1.388893 24 C 7.941558 7.844926 1.474388 9.298040 9.216277 25 C 4.952694 4.418296 7.270826 5.637879 5.159954 26 C 9.160842 9.208760 2.518006 10.530100 10.575924 27 C 8.135052 7.619948 2.489249 9.445308 8.997605 28 C 10.354914 10.202255 3.790254 11.718125 11.583975 29 C 9.456154 8.788681 3.771493 10.750187 10.157328 30 C 10.496202 10.022511 4.287725 11.826992 11.402513 31 C 11.842534 11.241108 5.720094 13.159608 12.612444 32 H 2.750728 3.857307 4.323176 3.978574 4.823995 33 H 4.149827 4.513290 3.628363 5.486148 5.771441 34 H 2.902030 4.139839 4.791181 4.181571 5.135307 35 H 4.588941 3.871030 4.121343 5.613360 5.026879 36 H 3.402011 3.024763 5.370346 4.186862 3.872587 37 H 4.571182 4.651759 4.315651 5.534676 5.600035 38 H 4.050813 2.940740 4.957534 5.114413 4.265045 39 H 3.355168 1.083172 6.667211 3.873757 2.151365 40 H 2.155749 3.873558 8.676197 1.082967 3.415448 41 H 3.845017 2.168451 8.975980 3.404313 1.083824 42 H 3.721636 4.830610 7.109788 4.414810 5.398623 43 H 7.612507 8.387935 2.218439 8.951141 9.636129 44 H 5.844355 4.979482 7.978399 6.428768 5.631633 45 H 9.289269 9.603528 2.749892 10.658810 10.943145 46 H 7.369406 6.657721 2.675478 8.636610 8.025485 47 H 11.288134 11.233576 4.665551 12.659229 12.613435 48 H 9.790310 8.865509 4.638583 11.031559 10.203283 21 22 23 24 25 21 C 0.000000 22 C 6.926657 0.000000 23 C 5.116594 8.889540 0.000000 24 C 7.804291 2.546450 9.844826 0.000000 25 C 2.096057 7.722283 5.704847 7.931723 0.000000 26 C 8.866395 3.040587 11.151280 1.406466 9.065410 27 C 7.928743 3.785779 9.802065 1.406135 7.695603 28 C 9.885521 4.426587 12.256483 2.431518 9.867102 29 C 9.051163 4.970841 11.038189 2.431243 8.620530 30 C 9.976737 5.237714 12.213638 2.813532 9.671239 31 C 11.193313 6.646525 13.486281 4.245917 10.733905 32 H 4.986699 4.229905 4.847638 5.704626 6.082926 33 H 3.212806 3.871119 6.152571 4.633050 3.882064 34 H 2.658148 4.642370 5.125851 6.040119 4.151326 35 H 6.441965 4.883757 5.769539 4.927676 6.570752 36 H 6.205535 5.795618 4.359834 6.424043 6.645255 37 H 7.051438 4.633138 5.967360 5.385296 7.643519 38 H 3.709955 5.718066 5.167926 5.629187 3.182071 39 H 4.733779 7.337616 3.378697 7.477014 4.359033 40 H 5.075457 8.535132 2.164662 10.006476 6.379607 41 H 5.829356 9.484979 2.145790 9.896409 5.632469 42 H 1.080850 6.991703 5.196246 8.194211 3.154959 43 H 7.673294 1.079819 9.861361 2.953571 8.536806 44 H 3.140449 8.543292 6.307266 8.497052 1.081039 45 H 9.046819 2.744144 11.396693 2.166608 9.473471 46 H 7.308870 4.047839 8.896077 2.148702 6.968587 47 H 10.748492 5.087277 13.247583 3.414329 10.789916 48 H 9.353642 5.911644 11.188465 3.414062 8.691035 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832354 6.153848 8.101091 7.535758 8.417274 33 H 5.733599 4.909817 6.823657 6.145419 7.008898 34 H 7.083186 6.476395 8.293737 7.780499 8.610068 35 H 6.262571 4.725504 7.206757 5.914043 7.064955 36 H 7.717637 6.398410 8.780451 7.641839 8.755371 37 H 6.541079 5.591879 7.645960 6.848144 7.787942 38 H 6.965563 5.254159 7.809352 6.323639 7.537066 39 H 8.870178 7.072782 9.756086 8.149053 9.442450 40 H 11.179330 10.263184 12.416452 11.595533 12.615823 41 H 11.280786 9.549432 12.217329 10.632546 11.929709 42 H 9.188296 8.482255 10.289053 9.661940 10.512500 43 H 2.932046 4.329682 4.271316 5.333237 5.317431 44 H 9.627819 8.110069 10.315916 8.910188 9.992656 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820532 0.000000 33 H 8.324196 3.271137 0.000000 34 H 9.969292 2.632014 1.779506 0.000000 35 H 8.310298 3.063918 4.262845 4.761375 0.000000 36 H 10.038565 2.504689 4.730616 4.559519 1.776004 37 H 9.102770 2.483424 4.864421 4.903150 1.774367 38 H 8.700172 4.050710 2.602131 3.472962 3.491861 39 H 10.592216 4.314128 4.552821 4.598582 3.559477 40 H 13.975276 4.506062 6.160855 4.660321 6.484513 41 H 13.077591 5.801482 6.627301 6.136214 5.586643 42 H 11.776143 4.948321 3.598870 2.560378 6.873857 43 H 6.655949 5.164321 4.722186 5.433248 5.936472 44 H 10.955779 7.016612 4.777116 5.203772 7.172622 45 H 4.590950 6.867879 5.948213 7.113244 6.724890 46 H 4.608234 5.582583 4.415931 5.965881 3.871635 47 H 2.679506 8.980837 7.715721 9.136408 8.224876 48 H 2.681522 8.061395 6.627458 8.296594 6.131032 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003022 4.830388 0.000000 39 H 3.164196 4.713466 2.454646 0.000000 40 H 4.993440 6.183426 6.090281 4.956631 0.000000 41 H 4.535158 6.302416 4.815662 2.503488 4.302640 42 H 6.467765 7.226508 4.536972 5.388189 4.703662 43 H 6.827649 5.588281 6.718540 8.400825 9.375059 44 H 7.335233 8.394376 3.709952 4.758042 7.205076 45 H 8.026189 6.748441 7.500471 9.376284 11.218895 46 H 5.569710 4.982363 4.337272 6.054086 9.507612 47 H 9.765344 8.558231 8.841805 10.813958 13.319379 48 H 7.888232 7.263568 6.398500 8.119504 11.935419 41 42 43 44 45 41 H 0.000000 42 H 6.273342 0.000000 43 H 10.531282 7.666868 0.000000 44 H 5.920358 4.170250 9.359239 0.000000 45 H 11.718176 9.245951 2.271311 10.118173 0.000000 46 H 8.531403 7.927067 4.798481 7.359605 4.300288 47 H 13.268202 11.104762 4.721834 11.244935 2.456554 48 H 10.575662 10.055143 6.354244 8.860055 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694283 0.0623816 0.0590897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6555006066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1644 1446. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000323 -0.000001020 -0.000000891 2 9 0.000000252 -0.000000918 -0.000000097 3 9 0.000000252 -0.000000084 -0.000000056 4 8 -0.000000057 0.000000634 0.000000645 5 7 0.000000210 -0.000000342 0.000000588 6 7 0.000000173 0.000000281 -0.000000472 7 7 -0.000000401 -0.000000230 0.000001132 8 7 -0.000000135 -0.000000765 0.000001496 9 7 -0.000000199 0.000001179 0.000000162 10 6 0.000000049 -0.000000135 -0.000000486 11 6 0.000000131 -0.000000046 -0.000000406 12 6 -0.000000327 -0.000000386 0.000000491 13 6 0.000000118 0.000000224 0.000000194 14 6 0.000000127 0.000000335 -0.000000671 15 6 -0.000000148 -0.000000750 -0.000000149 16 6 -0.000000021 -0.000000240 -0.000000408 17 6 0.000000103 0.000000114 0.000000101 18 6 0.000000227 -0.000000711 -0.000000504 19 6 0.000000212 -0.000000509 -0.000000184 20 6 0.000000006 0.000000314 0.000000015 21 6 -0.000000578 -0.000000373 0.000001033 22 6 0.000000141 -0.000000054 -0.000000429 23 6 -0.000000353 -0.000000142 -0.000000117 24 6 0.000000114 0.000000217 -0.000000199 25 6 -0.000000249 0.000000014 0.000001204 26 6 -0.000000065 -0.000000077 -0.000000441 27 6 0.000000038 0.000000605 0.000000068 28 6 0.000000108 0.000000364 -0.000000470 29 6 -0.000000051 0.000000878 -0.000000064 30 6 -0.000000113 0.000000627 0.000000095 31 6 0.000000037 0.000001013 -0.000000054 32 1 0.000000162 -0.000000417 -0.000000498 33 1 -0.000000039 -0.000000350 0.000000239 34 1 0.000000130 -0.000000857 0.000000307 35 1 0.000000063 0.000000530 -0.000000685 36 1 0.000000131 0.000000256 -0.000000810 37 1 0.000000322 0.000000121 -0.000001118 38 1 -0.000000258 0.000000343 0.000000181 39 1 -0.000000125 0.000000635 0.000000057 40 1 0.000000086 -0.000000760 -0.000000307 41 1 -0.000000030 0.000000612 0.000000079 42 1 -0.000000051 -0.000001151 0.000000908 43 1 0.000000125 -0.000000727 -0.000000442 44 1 -0.000000379 0.000000162 0.000001607 45 1 0.000000126 -0.000000390 -0.000000388 46 1 -0.000000126 0.000000668 -0.000000106 47 1 0.000000019 0.000000130 -0.000000302 48 1 -0.000000082 0.000001177 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001607 RMS 0.000000491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000084 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 20 DE= -6.09D-11 DEPred=-6.73D-12 R= 9.06D+00 Trust test= 9.06D+00 RLast= 1.28D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00130 0.00239 0.00305 0.00471 0.00620 Eigenvalues --- 0.00643 0.00954 0.01230 0.01276 0.01449 Eigenvalues --- 0.01745 0.01851 0.01910 0.01960 0.01997 Eigenvalues --- 0.02018 0.02081 0.02090 0.02109 0.02120 Eigenvalues --- 0.02129 0.02133 0.02149 0.02162 0.02168 Eigenvalues --- 0.02191 0.02200 0.02227 0.02234 0.02248 Eigenvalues --- 0.02383 0.02445 0.02631 0.02856 0.03796 Eigenvalues --- 0.04733 0.04855 0.05188 0.05525 0.05613 Eigenvalues --- 0.05630 0.05819 0.05940 0.06394 0.07202 Eigenvalues --- 0.07796 0.08081 0.08230 0.09405 0.12422 Eigenvalues --- 0.14549 0.14752 0.15251 0.15976 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16019 0.16089 0.16138 0.16484 0.17234 Eigenvalues --- 0.18079 0.18743 0.19945 0.20665 0.21947 Eigenvalues --- 0.22435 0.22717 0.22876 0.23893 0.24027 Eigenvalues --- 0.24171 0.24492 0.24693 0.24980 0.24999 Eigenvalues --- 0.25107 0.25660 0.25763 0.25949 0.26489 Eigenvalues --- 0.26753 0.27204 0.28560 0.29234 0.30542 Eigenvalues --- 0.31353 0.31780 0.32892 0.34183 0.34443 Eigenvalues --- 0.34539 0.34653 0.34673 0.34847 0.35146 Eigenvalues --- 0.35240 0.35402 0.35437 0.35499 0.35533 Eigenvalues --- 0.35630 0.35657 0.35701 0.35929 0.36080 Eigenvalues --- 0.36319 0.40726 0.41155 0.41505 0.41909 Eigenvalues --- 0.42460 0.42681 0.43973 0.44364 0.45273 Eigenvalues --- 0.45588 0.46104 0.46550 0.46904 0.47107 Eigenvalues --- 0.47213 0.48046 0.49107 0.49443 0.50564 Eigenvalues --- 0.51695 0.53023 0.53460 0.54765 0.59450 Eigenvalues --- 0.61915 0.63774 1.25428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.38158348D-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= 1.29892477D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67083 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62651 R35 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65784 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 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2.10526 A59 2.25020 0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08557 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 -0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.980301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801153 2.573667 2 9 0 -3.571808 -1.088435 1.762076 3 9 0 -7.055757 -1.114356 -1.388144 4 8 0 -0.881495 0.248938 -1.298834 5 7 0 -2.097693 2.061159 0.693425 6 7 0 1.545449 -1.031314 0.247032 7 7 0 -1.780913 2.763222 -0.430097 8 7 0 -3.429260 3.811267 0.714020 9 7 0 8.644187 1.043182 -1.642076 10 6 0 -1.567085 -0.226787 -0.158141 11 6 0 -0.895877 -1.588492 0.252276 12 6 0 -1.417774 0.807714 0.993749 13 6 0 -3.056457 -0.467855 -0.479198 14 6 0 -0.813846 -2.555120 -0.943451 15 6 0 0.473755 -1.417741 0.869466 16 6 0 -3.985249 -0.883654 0.479319 17 6 0 -3.549059 -0.283562 -1.777165 18 6 0 2.657253 -1.002422 1.071295 19 6 0 -5.327664 -1.107733 0.209041 20 6 0 -4.888880 -0.495672 -2.100924 21 6 0 -3.082334 2.703246 1.354392 22 6 0 2.414600 -1.387440 2.368537 23 6 0 -5.757332 -0.904318 -1.097019 24 6 0 3.950183 -0.573004 0.507602 25 6 0 -2.610158 3.797930 -0.369607 26 6 0 5.138492 -0.616823 1.258699 27 6 0 4.007936 -0.103719 -0.816653 28 6 0 6.344639 -0.202534 0.711593 29 6 0 5.210073 0.312426 -1.373790 30 6 0 6.390325 0.267284 -0.612926 31 6 0 7.633465 0.695276 -1.181391 32 1 0 -1.542251 -2.027668 1.017400 33 1 0 -0.355615 1.018407 1.134292 34 1 0 -1.835900 0.425657 1.924255 35 1 0 -0.157221 -2.147941 -1.712952 36 1 0 -1.803881 -2.721146 -1.375105 37 1 0 -0.415031 -3.519417 -0.617065 38 1 0 -1.049489 1.210154 -1.366284 39 1 0 -2.849504 0.027230 -2.543516 40 1 0 -6.008122 -1.427824 0.988359 41 1 0 -5.258939 -0.349814 -3.109119 42 1 0 -3.501923 2.336904 2.280662 43 1 0 3.102666 -1.446907 3.198621 44 1 0 -2.616082 4.564914 -1.131412 45 1 0 5.127380 -0.983380 2.279602 46 1 0 3.094381 -0.069968 -1.398042 47 1 0 7.254719 -0.241949 1.300121 48 1 0 5.242798 0.674053 -2.395813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676227 4.289000 6.323611 0.000000 5 N 5.154892 3.637990 6.244936 2.955060 0.000000 6 N 2.575969 5.337128 8.755651 3.149412 4.799493 7 N 6.022561 4.779978 6.616452 2.808075 1.362184 8 N 7.241520 5.012567 6.467792 4.820050 2.199176 9 N 9.388877 12.859338 15.849533 9.564897 11.039874 10 C 3.913959 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112902 6.392175 2.404640 3.867677 12 C 3.742966 2.970785 6.415186 2.419868 1.457260 13 C 5.059765 2.382019 4.151933 2.432294 2.947912 14 C 3.923026 4.132480 6.421448 2.827298 5.063364 15 C 1.768804 4.155932 7.866537 3.052220 4.329674 16 C 5.260098 1.363207 3.601202 3.752050 3.504374 17 C 6.303255 3.629678 3.624704 2.761930 3.702431 18 C 2.554503 6.267836 10.020176 4.439161 5.669023 19 C 6.559979 2.344210 2.353157 4.886990 4.550738 20 C 7.441400 4.124174 2.363510 4.154146 4.704944 21 C 6.039665 3.844819 6.154971 4.231658 1.348581 22 C 1.725638 6.024473 10.191903 5.195343 5.921117 23 C 7.526505 3.603448 1.347137 5.014431 5.039117 24 C 4.000753 7.643280 11.181128 5.223400 6.599254 25 C 7.163519 5.417140 6.703082 4.055501 2.099770 26 C 4.730118 8.737570 12.488115 6.597784 7.736504 27 C 4.997735 8.066723 11.124445 4.925788 6.651746 28 C 6.107511 10.011206 13.594518 7.514163 8.740572 29 C 6.318623 9.429607 12.348542 6.092360 7.793259 30 C 6.798875 10.330667 13.539091 7.304120 8.773311 31 C 8.227310 11.721935 14.801714 8.527458 10.003799 32 H 2.781435 2.357075 6.084368 3.314283 4.139080 33 H 3.353848 3.895740 7.470158 2.605520 2.077627 34 H 3.475213 2.309145 6.371070 3.366069 2.063575 35 H 4.395664 4.985757 6.983093 2.537931 5.222318 36 H 4.792826 3.953886 5.492189 3.110950 5.218772 37 H 3.807219 4.640606 7.104796 3.857835 5.974242 38 H 5.276000 4.629496 6.440425 0.978115 2.462791 39 H 6.519097 4.506057 4.508953 2.339113 3.896136 40 H 6.953445 2.578653 2.616022 5.858762 5.248947 41 H 8.398248 5.207735 2.602851 4.774689 5.501419 42 H 5.941746 3.465078 6.164501 4.902962 2.137105 43 H 2.458085 6.836721 11.150899 6.243118 6.754721 44 H 8.099241 6.422308 7.213233 4.654511 3.141266 45 H 4.460953 8.715202 12.723928 7.101436 7.999178 46 H 4.925315 7.447261 10.203732 3.989879 5.989455 47 H 6.807331 10.869389 14.586897 8.555320 9.650906 48 H 7.140770 9.904124 12.468691 6.236268 8.083951 6 7 8 9 10 6 N 0.000000 7 N 5.091335 0.000000 8 N 6.958190 2.263725 0.000000 9 N 7.633108 10.635325 12.608791 0.000000 10 C 3.240262 3.009956 4.531472 10.396392 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566553 2.446062 3.625694 10.404138 1.555421 13 C 4.692806 3.474087 4.457986 11.854982 1.542537 14 C 3.050493 5.429873 7.079441 10.143483 2.570062 15 C 1.298183 4.924718 6.526885 8.894939 2.576699 16 C 5.537543 4.357274 4.733550 12.950508 2.585603 17 C 5.532677 3.771449 4.794578 12.265959 2.559820 18 C 1.384324 6.010954 7.768198 6.884058 4.467456 19 C 6.873643 5.288879 5.296745 14.257128 3.879799 20 C 6.870254 4.803282 5.348282 13.628005 3.857593 21 C 6.048930 2.209455 1.325951 12.216625 3.628887 22 C 2.320137 6.531667 7.994667 7.797480 4.856443 23 C 7.426520 5.450462 5.562061 14.542819 4.347264 24 C 2.461847 6.697398 8.586072 5.409884 5.568064 25 C 6.400852 1.327376 1.358438 11.656247 4.163059 26 C 3.755694 7.883838 9.659764 4.843553 6.864717 27 C 2.838256 6.471441 8.542948 4.846806 5.615126 28 C 4.892333 8.724893 10.565970 3.518450 7.959423 29 C 4.226366 7.467988 9.551907 3.521238 6.906405 30 C 5.089077 8.545891 10.523538 2.596356 7.985694 31 C 6.487330 9.668058 11.648428 1.163971 9.303084 32 H 3.334678 5.010472 6.143778 10.966606 2.150741 33 H 2.933024 2.742840 4.174206 9.418347 2.165307 34 H 4.045907 3.318163 3.932661 11.087483 2.198708 35 H 2.826213 5.329317 7.218629 9.362322 2.845345 36 H 4.087159 5.565237 7.048314 11.108716 2.785481 37 H 3.283413 6.432118 8.037182 10.194968 3.518417 38 H 3.789548 1.955363 4.093502 9.699036 1.947387 39 H 5.312559 3.618575 5.026589 11.573664 2.720135 40 H 7.600212 6.119328 5.845842 15.090236 4.741282 41 H 7.617603 5.381897 5.939588 14.049539 4.727916 42 H 6.399727 3.239110 2.152532 12.829247 4.032848 43 H 3.362963 7.398791 8.745724 7.767969 5.879041 44 H 7.108883 2.106050 2.152873 11.809193 5.000804 45 H 4.118722 8.312882 9.932562 5.643973 7.164558 46 H 2.455534 5.721222 7.879257 5.665598 4.826098 47 H 5.858998 9.678189 11.442006 3.498387 8.941532 48 H 4.854204 7.586909 9.732305 3.503402 7.224486 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497642 0.000000 16 C 3.176880 3.117257 1.397962 3.856924 4.507791 17 C 3.586202 3.662133 1.400478 3.651910 4.947126 18 C 3.693102 4.459647 5.944432 4.303325 2.231790 19 C 4.457997 4.424019 2.457946 4.878291 5.847113 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663141 6.170618 5.464747 22 C 3.934240 4.625564 6.236000 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214094 6.554167 24 C 4.957893 5.563964 7.076570 5.360067 3.595842 25 C 5.686742 3.495985 4.290468 6.627011 6.184582 26 C 6.194404 6.714472 8.378524 6.636023 4.748973 27 C 5.233979 5.791942 7.081816 5.410640 4.130385 28 C 7.386266 7.832961 9.479925 7.714775 5.997410 29 C 6.598500 7.055417 8.351326 6.685478 5.518912 30 C 7.568435 7.989986 9.476286 7.744372 6.327922 31 C 8.945427 9.309609 10.775917 9.054212 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111439 33 H 2.804595 1.091937 3.479494 4.158977 2.587045 34 H 2.781358 1.089329 2.839844 4.260677 3.137707 35 H 2.172721 4.201324 3.570771 1.090451 2.756848 36 H 2.180767 4.267716 2.729270 1.092730 3.453200 37 H 2.171506 4.724858 4.038338 1.093366 2.723372 38 H 3.236627 2.422261 2.762346 3.796263 3.771563 39 H 3.774078 3.895029 2.132919 3.656863 4.977996 40 H 5.167464 5.105776 3.433306 5.655368 6.482975 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129772 2.887602 3.960043 6.446128 5.647553 43 H 4.968837 5.511729 7.240144 5.807233 3.512404 44 H 6.537438 4.479822 5.093926 7.346991 7.024441 45 H 6.384030 6.906554 8.651701 6.939496 4.881944 46 H 4.577294 5.181751 6.231806 4.653695 3.718302 47 H 8.327266 8.741155 10.466010 8.688275 6.895609 48 H 7.057961 7.474638 8.593893 7.015686 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866498 0.000000 19 C 1.387566 2.790647 8.032028 0.000000 20 C 2.761292 1.394608 8.201457 2.429627 0.000000 21 C 3.800903 4.352643 6.837761 4.569124 5.043400 22 C 6.691862 7.346470 1.374757 8.042656 8.608842 23 C 2.371823 2.392572 8.690020 1.389887 1.388893 24 C 7.941561 7.844907 1.474388 9.298039 9.216259 25 C 4.952654 4.418295 7.270846 5.637837 5.159946 26 C 9.160856 9.208750 2.518006 10.530110 10.575913 27 C 8.135038 7.619914 2.489249 9.445291 8.997572 28 C 10.354925 10.202242 3.790254 11.718132 11.583960 29 C 9.456139 8.788647 3.771493 10.750168 10.157293 30 C 10.496199 10.022486 4.287724 11.826985 11.402487 31 C 11.842529 11.241082 5.720093 13.159598 12.612416 32 H 2.750734 3.857302 4.323178 3.978578 4.823991 33 H 4.149828 4.513291 3.628373 5.486150 5.771443 34 H 2.902040 4.139857 4.791177 4.181586 5.135328 35 H 4.588929 3.870994 4.121349 5.613339 5.026839 36 H 3.402004 3.024750 5.370345 4.186845 3.872566 37 H 4.571188 4.651744 4.315640 5.534676 5.600018 38 H 4.050798 2.940725 4.957542 5.114395 4.265028 39 H 3.355168 1.083172 6.667190 3.873756 2.151364 40 H 2.155750 3.873557 8.676207 1.082967 3.415447 41 H 3.845017 2.168451 8.975959 3.404313 1.083824 42 H 3.721618 4.830634 7.109790 4.414801 5.398651 43 H 7.612515 8.387923 2.218439 8.951150 9.636121 44 H 5.844311 4.979474 7.978421 6.428718 5.631615 45 H 9.289294 9.603525 2.749890 10.658829 10.943141 46 H 7.369378 6.657677 2.675477 8.636581 8.025443 47 H 11.288152 11.233568 4.665552 12.659242 12.613425 48 H 9.790285 8.865467 4.638583 11.031532 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116595 8.889542 0.000000 24 C 7.804304 2.546449 9.844817 0.000000 25 C 2.096057 7.722286 5.704819 7.931749 0.000000 26 C 8.866453 3.040588 11.151280 1.406466 9.065484 27 C 7.928708 3.785775 9.802041 1.406135 7.695575 28 C 9.885574 4.426587 12.256479 2.431518 9.867173 29 C 9.051133 4.970837 11.038163 2.431243 8.620507 30 C 9.976749 5.237711 12.213621 2.813531 9.671265 31 C 11.193323 6.646522 13.486262 4.245915 10.733931 32 H 4.986679 4.229909 4.847638 5.704627 6.082911 33 H 3.212806 3.871117 6.152574 4.633058 3.882065 34 H 2.658148 4.642355 5.125871 6.040115 4.151326 35 H 6.441964 4.883767 5.769507 4.927683 6.570758 36 H 6.205532 5.795620 4.359813 6.424045 6.645259 37 H 7.051431 4.633137 5.967351 5.385287 7.643519 38 H 3.709967 5.718068 5.167908 5.629194 3.182080 39 H 4.733810 7.337599 3.378697 7.476988 4.359053 40 H 5.075426 8.535149 2.164661 10.006482 6.379556 41 H 5.829383 9.484966 2.145790 9.896384 5.632472 42 H 1.080850 6.991689 5.196260 8.194217 3.154959 43 H 7.673276 1.079819 9.861363 2.953570 8.536798 44 H 3.140449 8.543297 6.307228 8.497082 1.081039 45 H 9.046913 2.744148 11.396700 2.166607 9.473581 46 H 7.308791 4.047833 8.896043 2.148702 6.968507 47 H 10.748571 5.087279 13.247584 3.414329 10.790015 48 H 9.353581 5.911640 11.188430 3.414062 8.690974 26 27 28 29 30 26 C 0.000000 27 C 2.418372 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419695 1.406118 1.404972 0.000000 31 C 3.728342 3.730401 2.459782 2.460979 1.432386 32 H 6.832352 6.153852 8.101090 7.535762 8.417275 33 H 5.733643 4.909779 6.823692 6.145386 7.008898 34 H 7.083211 6.476360 8.293757 7.780467 8.610061 35 H 6.262557 4.725540 7.206748 5.914076 7.064965 36 H 7.717619 6.398437 8.780438 7.641866 8.755377 37 H 6.541037 5.591910 7.645926 6.848171 7.787938 38 H 6.965594 5.254132 7.809379 6.323614 7.537068 39 H 8.870160 7.072742 9.756065 8.149011 9.442417 40 H 11.179348 10.263174 12.416466 11.595522 12.615823 41 H 11.280767 9.549394 12.217305 10.632504 11.929674 42 H 9.188345 8.482215 10.289096 9.661905 10.512504 43 H 2.932051 4.329676 4.271318 5.333231 5.317428 44 H 9.627899 8.110044 10.315995 8.910169 9.992688 45 H 1.084771 3.407896 2.133094 3.877270 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411409 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324194 3.271137 0.000000 34 H 9.969284 2.631999 1.779505 0.000000 35 H 8.310309 3.063919 4.262854 4.761371 0.000000 36 H 10.038574 2.504684 4.730624 4.559515 1.776004 37 H 9.102768 2.483429 4.864425 4.903141 1.774367 38 H 8.700171 4.050711 2.602136 3.472971 3.491866 39 H 10.592182 4.314121 4.552822 4.598599 3.559437 40 H 13.975273 4.506069 6.160859 4.660335 6.484496 41 H 13.077554 5.801476 6.627304 6.136237 5.586597 42 H 11.776146 4.948296 3.598869 2.560376 6.873851 43 H 6.655944 5.164325 4.722174 5.433225 5.936486 44 H 10.955812 7.016598 4.777117 5.203771 7.172629 45 H 4.590950 6.867872 5.948287 7.113293 6.724857 46 H 4.608234 5.582590 4.415852 5.965818 3.871700 47 H 2.679505 8.980835 7.715774 9.136443 8.224857 48 H 2.681522 8.061402 6.627401 8.296545 6.131081 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830395 0.000000 39 H 3.164187 4.713446 2.454637 0.000000 40 H 4.993425 6.183431 6.090264 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302639 42 H 6.467755 7.226495 4.536982 5.388222 4.703643 43 H 6.827654 5.588286 6.718535 8.400806 9.375077 44 H 7.335239 8.394378 3.709958 4.758057 7.205017 45 H 8.026151 6.748369 7.500520 9.376272 11.218924 46 H 5.569761 4.982428 4.337210 6.054035 9.507589 47 H 9.765320 8.558180 8.841843 10.813942 13.319401 48 H 7.888276 7.263618 6.398454 8.119455 11.935397 41 42 43 44 45 41 H 0.000000 42 H 6.273380 0.000000 43 H 10.531269 7.666842 0.000000 44 H 5.920352 4.170250 9.359233 0.000000 45 H 11.718163 9.246035 2.271326 10.118290 0.000000 46 H 8.531357 7.926987 4.798473 7.359525 4.300287 47 H 13.268182 11.104832 4.721839 11.245043 2.456556 48 H 10.575613 10.055080 6.354236 8.859995 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694283 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564903947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000000 0.000004 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2626. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3494 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2626. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1350 330. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000091 -0.000000455 -0.000000323 2 9 0.000000086 -0.000000823 -0.000000175 3 9 -0.000000287 -0.000000113 -0.000000251 4 8 0.000000123 0.000000365 0.000000345 5 7 -0.000000284 -0.000000235 0.000000767 6 7 -0.000000328 -0.000000100 0.000000146 7 7 -0.000000430 0.000000110 0.000001152 8 7 -0.000000369 -0.000000562 0.000001210 9 7 -0.000000497 0.000001103 0.000000264 10 6 -0.000000098 -0.000000181 0.000000080 11 6 0.000000330 -0.000000174 -0.000000751 12 6 0.000000051 -0.000000566 0.000000024 13 6 -0.000000066 -0.000000119 0.000000101 14 6 0.000000093 0.000000290 -0.000000694 15 6 0.000000516 -0.000000193 -0.000001090 16 6 0.000000458 -0.000000429 -0.000000142 17 6 -0.000000074 0.000000369 -0.000000059 18 6 0.000000352 0.000000234 -0.000000224 19 6 -0.000000542 -0.000000489 -0.000000637 20 6 -0.000000208 0.000000286 -0.000000056 21 6 0.000000130 -0.000000715 0.000000962 22 6 0.000000105 -0.000000974 -0.000000707 23 6 0.000000649 -0.000000100 0.000000444 24 6 0.000000069 0.000000134 -0.000000281 25 6 -0.000000030 -0.000000176 0.000001222 26 6 -0.000000005 0.000000061 -0.000000613 27 6 -0.000000081 0.000000509 0.000000076 28 6 -0.000000347 0.000000303 -0.000000464 29 6 0.000000083 0.000000769 0.000000166 30 6 -0.000000111 0.000000663 0.000000043 31 6 0.000000505 0.000001137 -0.000000257 32 1 0.000000146 -0.000000499 -0.000000414 33 1 -0.000000001 -0.000000335 0.000000332 34 1 -0.000000053 -0.000000832 0.000000309 35 1 0.000000100 0.000000557 -0.000000626 36 1 0.000000092 0.000000259 -0.000000884 37 1 0.000000276 0.000000103 -0.000001169 38 1 -0.000000176 0.000000349 0.000000568 39 1 -0.000000068 0.000000613 0.000000115 40 1 0.000000267 -0.000000772 -0.000000198 41 1 -0.000000034 0.000000607 0.000000110 42 1 -0.000000225 -0.000000986 0.000001047 43 1 0.000000275 -0.000000853 -0.000000551 44 1 -0.000000497 0.000000251 0.000001652 45 1 0.000000133 -0.000000404 -0.000000279 46 1 -0.000000092 0.000000686 -0.000000141 47 1 0.000000102 0.000000138 -0.000000203 48 1 -0.000000127 0.000001187 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001652 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000528 RMS 0.000000097 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 21 DE= -3.37D-11 DEPred=-4.98D-11 R= 6.76D-01 Trust test= 6.76D-01 RLast= 1.97D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00110 0.00240 0.00314 0.00481 0.00590 Eigenvalues --- 0.00648 0.00952 0.01219 0.01295 0.01450 Eigenvalues --- 0.01744 0.01828 0.01908 0.01994 0.02009 Eigenvalues --- 0.02018 0.02082 0.02090 0.02107 0.02120 Eigenvalues --- 0.02129 0.02133 0.02146 0.02162 0.02169 Eigenvalues --- 0.02191 0.02200 0.02227 0.02234 0.02249 Eigenvalues --- 0.02378 0.02445 0.02652 0.02844 0.03799 Eigenvalues --- 0.04740 0.04856 0.05191 0.05528 0.05616 Eigenvalues --- 0.05628 0.05808 0.05953 0.06400 0.07222 Eigenvalues --- 0.07729 0.08085 0.08305 0.09390 0.12464 Eigenvalues --- 0.14725 0.14843 0.15224 0.15976 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16032 0.16088 0.16158 0.16387 0.17350 Eigenvalues --- 0.18035 0.18642 0.19885 0.21060 0.21951 Eigenvalues --- 0.22440 0.22686 0.22937 0.23914 0.24071 Eigenvalues --- 0.24164 0.24446 0.24701 0.24986 0.24994 Eigenvalues --- 0.25118 0.25534 0.25760 0.25952 0.26482 Eigenvalues --- 0.26709 0.27265 0.28459 0.29077 0.30578 Eigenvalues --- 0.31306 0.31811 0.32783 0.34161 0.34434 Eigenvalues --- 0.34540 0.34638 0.34670 0.34832 0.35156 Eigenvalues --- 0.35259 0.35418 0.35447 0.35495 0.35533 Eigenvalues --- 0.35626 0.35658 0.35687 0.35939 0.36077 Eigenvalues --- 0.36280 0.40809 0.41177 0.41355 0.41902 Eigenvalues --- 0.42545 0.42756 0.44005 0.44329 0.45335 Eigenvalues --- 0.45526 0.46124 0.46567 0.46942 0.47103 Eigenvalues --- 0.47413 0.48035 0.48982 0.49391 0.50563 Eigenvalues --- 0.51527 0.53054 0.53376 0.54758 0.59483 Eigenvalues --- 0.62155 0.63944 1.25583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.62626962D-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: 0.63687 0.36313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 -0.00000 3.26098 R3 2.57609 0.00000 -0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.614675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801156 2.573663 2 9 0 -3.571807 -1.088442 1.762073 3 9 0 -7.055758 -1.114346 -1.388145 4 8 0 -0.881494 0.248941 -1.298832 5 7 0 -2.097693 2.061156 0.693432 6 7 0 1.545449 -1.031313 0.247029 7 7 0 -1.780913 2.763222 -0.430088 8 7 0 -3.429260 3.811264 0.714031 9 7 0 8.644189 1.043177 -1.642079 10 6 0 -1.567085 -0.226788 -0.158141 11 6 0 -0.895876 -1.588493 0.252271 12 6 0 -1.417775 0.807710 0.993752 13 6 0 -3.056457 -0.467854 -0.479199 14 6 0 -0.813847 -2.555119 -0.943459 15 6 0 0.473756 -1.417744 0.869461 16 6 0 -3.985249 -0.883656 0.479317 17 6 0 -3.549060 -0.283555 -1.777164 18 6 0 2.657253 -1.002422 1.071294 19 6 0 -5.327665 -1.107732 0.209040 20 6 0 -4.888882 -0.495662 -2.100923 21 6 0 -3.082334 2.703241 1.354400 22 6 0 2.414600 -1.387448 2.368533 23 6 0 -5.757332 -0.904311 -1.097019 24 6 0 3.950183 -0.573003 0.507601 25 6 0 -2.610158 3.797930 -0.369596 26 6 0 5.138485 -0.616787 1.258711 27 6 0 4.007942 -0.103752 -0.816666 28 6 0 6.344633 -0.202499 0.711605 29 6 0 5.210081 0.312390 -1.373803 30 6 0 6.390326 0.267282 -0.612927 31 6 0 7.633467 0.695272 -1.181393 32 1 0 -1.542249 -2.027672 1.017395 33 1 0 -0.355615 1.018403 1.134296 34 1 0 -1.835901 0.425650 1.924257 35 1 0 -0.157224 -2.147936 -1.712960 36 1 0 -1.803882 -2.721144 -1.375112 37 1 0 -0.415029 -3.519416 -0.617078 38 1 0 -1.049487 1.210158 -1.366277 39 1 0 -2.849505 0.027239 -2.543515 40 1 0 -6.008122 -1.427825 0.988357 41 1 0 -5.258941 -0.349800 -3.109117 42 1 0 -3.501923 2.336898 2.280670 43 1 0 3.102666 -1.446922 3.198616 44 1 0 -2.616082 4.564916 -1.131399 45 1 0 5.127368 -0.983313 2.279624 46 1 0 3.094393 -0.070027 -1.398064 47 1 0 7.254707 -0.241887 1.300143 48 1 0 5.242811 0.673989 -2.395835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782201 4.697069 0.000000 4 O 4.676224 4.289000 6.323612 0.000000 5 N 5.154887 3.637990 6.244933 2.955060 0.000000 6 N 2.575969 5.337128 8.755653 3.149411 4.799492 7 N 6.022556 4.779978 6.616449 2.808074 1.362184 8 N 7.241515 5.012568 6.467787 4.820050 2.199176 9 N 9.388878 12.859340 15.849534 9.564898 11.039879 10 C 3.913956 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112902 6.392177 2.404640 3.867677 12 C 3.742961 2.970785 6.415184 2.419868 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947912 14 C 3.923028 4.132480 6.421451 2.827298 5.063365 15 C 1.768805 4.155933 7.866538 3.052218 4.329674 16 C 5.260096 1.363207 3.601203 3.752051 3.504373 17 C 6.303254 3.629678 3.624705 2.761931 3.702429 18 C 2.554503 6.267836 10.020177 4.439159 5.669021 19 C 6.559978 2.344210 2.353157 4.886990 4.550737 20 C 7.441399 4.124174 2.363510 4.154147 4.704941 21 C 6.039660 3.844820 6.154968 4.231658 1.348581 22 C 1.725638 6.024473 10.191904 5.195341 5.921117 23 C 7.526504 3.603448 1.347137 5.014431 5.039114 24 C 4.000754 7.643279 11.181129 5.223399 6.599252 25 C 7.163514 5.417141 6.703079 4.055500 2.099770 26 C 4.730118 8.737564 12.488114 6.597777 7.736485 27 C 4.997736 8.066729 11.124449 4.925796 6.651767 28 C 6.107512 10.011202 13.594517 7.514157 8.740557 29 C 6.318623 9.429613 12.348546 6.092367 7.793279 30 C 6.798876 10.330669 13.539093 7.304120 8.773313 31 C 8.227312 11.721937 14.801716 8.527460 10.003804 32 H 2.781433 2.357076 6.084371 3.314283 4.139080 33 H 3.353843 3.895740 7.470157 2.605519 2.077626 34 H 3.475208 2.309145 6.371068 3.366069 2.063576 35 H 4.395667 4.985756 6.983093 2.537930 5.222317 36 H 4.792827 3.953885 5.492192 3.110952 5.218773 37 H 3.807224 4.640608 7.104800 3.857835 5.974242 38 H 5.275994 4.629496 6.440427 0.978115 2.462790 39 H 6.519096 4.506057 4.508953 2.339114 3.896134 40 H 6.953443 2.578652 2.616023 5.858762 5.248945 41 H 8.398247 5.207735 2.602850 4.774690 5.501416 42 H 5.941742 3.465081 6.164498 4.902963 2.137105 43 H 2.458085 6.836722 11.150900 6.243118 6.754724 44 H 8.099236 6.422309 7.213229 4.654511 3.141266 45 H 4.460954 8.715192 12.723926 7.101424 7.999144 46 H 4.925316 7.447273 10.203739 3.989896 5.989496 47 H 6.807331 10.869381 14.586895 8.555311 9.650880 48 H 7.140770 9.904134 12.468696 6.236280 8.083984 6 7 8 9 10 6 N 0.000000 7 N 5.091333 0.000000 8 N 6.958188 2.263725 0.000000 9 N 7.633108 10.635329 12.608796 0.000000 10 C 3.240262 3.009956 4.531472 10.396394 0.000000 11 C 2.504106 4.492920 5.982361 10.076065 1.572642 12 C 3.566552 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474087 4.457986 11.854983 1.542537 14 C 3.050496 5.429872 7.079441 10.143483 2.570062 15 C 1.298182 4.924717 6.526884 8.894939 2.576699 16 C 5.537543 4.357274 4.733550 12.950510 2.585603 17 C 5.532678 3.771447 4.794575 12.265961 2.559821 18 C 1.384324 6.010952 7.768195 6.884059 4.467455 19 C 6.873644 5.288877 5.296743 14.257130 3.879799 20 C 6.870256 4.803279 5.348278 13.628007 3.857593 21 C 6.048929 2.209455 1.325951 12.216630 3.628888 22 C 2.320137 6.531667 7.994667 7.797482 4.856443 23 C 7.426521 5.450460 5.562057 14.542820 4.347264 24 C 2.461847 6.697397 8.586070 5.409885 5.568063 25 C 6.400850 1.327376 1.358438 11.656252 4.163060 26 C 3.755695 7.883817 9.659740 4.843554 6.864710 27 C 2.838255 6.471463 8.542972 4.846807 5.615134 28 C 4.892333 8.724876 10.565949 3.518450 7.959418 29 C 4.226365 7.468010 9.551931 3.521238 6.906412 30 C 5.089077 8.545894 10.523541 2.596356 7.985696 31 C 6.487330 9.668062 11.648432 1.163970 9.303086 32 H 3.334678 5.010473 6.143779 10.966605 2.150741 33 H 2.933022 2.742839 4.174206 9.418351 2.165307 34 H 4.045906 3.318163 3.932662 11.087487 2.198708 35 H 2.826217 5.329316 7.218627 9.362323 2.845344 36 H 4.087162 5.565238 7.048314 11.108716 2.785481 37 H 3.283415 6.432118 8.037183 10.194965 3.518417 38 H 3.789544 1.955362 4.093502 9.699036 1.947386 39 H 5.312560 3.618572 5.026586 11.573665 2.720136 40 H 7.600212 6.119327 5.845840 15.090237 4.741282 41 H 7.617605 5.381894 5.939583 14.049541 4.727916 42 H 6.399727 3.239110 2.152532 12.829252 4.032850 43 H 3.362963 7.398794 8.745728 7.767972 5.879041 44 H 7.108881 2.106050 2.152872 11.809198 5.000805 45 H 4.118725 8.312847 9.932520 5.643974 7.164548 46 H 2.455531 5.721267 7.879304 5.665598 4.826113 47 H 5.858999 9.678162 11.441972 3.498388 8.941523 48 H 4.854202 7.586946 9.732347 3.503402 7.224497 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541455 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856925 4.507792 17 C 3.586204 3.662132 1.400478 3.651911 4.947126 18 C 3.693102 4.459645 5.944432 4.303328 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761921 4.829531 2.447150 4.710307 6.199298 21 C 4.941080 2.548306 3.663141 6.170619 5.464747 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091409 5.112152 2.804804 5.214096 6.554168 24 C 4.957893 5.563962 7.076570 5.360069 3.595842 25 C 5.686742 3.495985 4.290467 6.627011 6.184581 26 C 6.194405 6.714457 8.378520 6.636034 4.748974 27 C 5.233977 5.791958 7.081822 5.410631 4.130384 28 C 7.386267 7.832949 9.479922 7.714783 5.997410 29 C 6.598499 7.055432 8.351332 6.685470 5.518910 30 C 7.568435 7.989988 9.476287 7.744372 6.327921 31 C 8.945428 9.309612 10.775919 9.054213 7.741596 32 H 1.093659 2.838211 2.639253 2.157247 2.111438 33 H 2.804596 1.091938 3.479493 4.158978 2.587045 34 H 2.781358 1.089330 2.839843 4.260676 3.137707 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422258 2.762347 3.796263 3.771560 39 H 3.774080 3.895028 2.132919 3.656864 4.977996 40 H 5.167465 5.105774 3.433306 5.655368 6.482976 41 H 5.645319 5.738285 3.432396 5.414090 7.059278 42 H 5.129774 2.887603 3.960044 6.446130 5.647554 43 H 4.968836 5.511731 7.240145 5.807233 3.512404 44 H 6.537439 4.479822 5.093925 7.346991 7.024440 45 H 6.384033 6.906528 8.651694 6.939516 4.881946 46 H 4.577292 5.181782 6.231817 4.653675 3.718300 47 H 8.327268 8.741136 10.466003 8.688288 6.895609 48 H 7.057958 7.474663 8.593902 7.015671 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761292 1.394608 8.201458 2.429627 0.000000 21 C 3.800903 4.352641 6.837759 4.569123 5.043398 22 C 6.691862 7.346471 1.374757 8.042657 8.608843 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844908 1.474388 9.298040 9.216260 25 C 4.952653 4.418292 7.270843 5.637835 5.159943 26 C 9.160851 9.208747 2.518006 10.530107 10.575911 27 C 8.135043 7.619920 2.489249 9.445296 8.997577 28 C 10.354921 10.202240 3.790253 11.718129 11.583959 29 C 9.456144 8.788652 3.771493 10.750173 10.157298 30 C 10.496200 10.022488 4.287725 11.826986 11.402488 31 C 11.842531 11.241084 5.720094 13.159600 12.612418 32 H 2.750736 3.857305 4.323177 3.978581 4.823994 33 H 4.149827 4.513290 3.628371 5.486149 5.771442 34 H 2.902039 4.139856 4.791175 4.181584 5.135327 35 H 4.588928 3.870993 4.121354 5.613338 5.026839 36 H 3.402004 3.024753 5.370348 4.186846 3.872570 37 H 4.571190 4.651747 4.315643 5.534680 5.600022 38 H 4.050799 2.940727 4.957538 5.114396 4.265030 39 H 3.355168 1.083173 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415447 41 H 3.845017 2.168451 8.975961 3.404313 1.083824 42 H 3.721619 4.830633 7.109789 4.414801 5.398649 43 H 7.612516 8.387924 2.218439 8.951151 9.636122 44 H 5.844310 4.979472 7.978419 6.428717 5.631612 45 H 9.289286 9.603521 2.749891 10.658824 10.943138 46 H 7.369388 6.657686 2.675478 8.636590 8.025450 47 H 11.288145 11.233563 4.665551 12.659237 12.613421 48 H 9.790293 8.865475 4.638583 11.031540 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804302 2.546449 9.844817 0.000000 25 C 2.096057 7.722285 5.704816 7.931747 0.000000 26 C 8.866432 3.040588 11.151277 1.406466 9.065461 27 C 7.928730 3.785777 9.802045 1.406135 7.695600 28 C 9.885556 4.426587 12.256477 2.431518 9.867153 29 C 9.051155 4.970839 11.038167 2.431243 8.620531 30 C 9.976751 5.237713 12.213623 2.813532 9.671267 31 C 11.193327 6.646523 13.486263 4.245916 10.733935 32 H 4.986680 4.229907 4.847641 5.704626 6.082912 33 H 3.212806 3.871117 6.152573 4.633057 3.882065 34 H 2.658149 4.642355 5.125869 6.040115 4.151326 35 H 6.441963 4.883770 5.769506 4.927687 6.570756 36 H 6.205533 5.795621 4.359815 6.424048 6.645260 37 H 7.051433 4.633137 5.967355 5.385288 7.643520 38 H 3.709966 5.718065 5.167910 5.629190 3.182080 39 H 4.733808 7.337599 3.378697 7.476989 4.359050 40 H 5.075425 8.535148 2.164661 10.006482 6.379554 41 H 5.829380 9.484967 2.145790 9.896385 5.632468 42 H 1.080850 6.991689 5.196258 8.194216 3.154959 43 H 7.673279 1.079819 9.861363 2.953570 8.536801 44 H 3.140449 8.543297 6.307225 8.497080 1.081039 45 H 9.046874 2.744147 11.396696 2.166607 9.473540 46 H 7.308833 4.047836 8.896050 2.148702 6.968554 47 H 10.748541 5.087278 13.247580 3.414328 10.789982 48 H 9.353618 5.911642 11.188436 3.414062 8.691017 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730401 2.459782 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535760 8.417275 33 H 5.733626 4.909798 6.823678 6.145403 7.008901 34 H 7.083197 6.476374 8.293746 7.780481 8.610063 35 H 6.262570 4.725531 7.206759 5.914068 7.064967 36 H 7.717630 6.398430 8.780447 7.641859 8.755379 37 H 6.541052 5.591893 7.645937 6.848156 7.787937 38 H 6.965579 5.254144 7.809366 6.323625 7.537066 39 H 8.870157 7.072747 9.756062 8.149016 9.442419 40 H 11.179344 10.263178 12.416463 11.595526 12.615824 41 H 11.280766 9.549398 12.217305 10.632508 11.929676 42 H 9.188325 8.482237 10.289080 9.661926 10.512507 43 H 2.932049 4.329678 4.271318 5.333234 5.317430 44 H 9.627876 8.110070 10.315974 8.910195 9.992691 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271137 0.000000 34 H 9.969287 2.631999 1.779506 0.000000 35 H 8.310311 3.063919 4.262854 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559514 1.776004 37 H 9.102766 2.483430 4.864426 4.903142 1.774367 38 H 8.700171 4.050710 2.602132 3.472969 3.491865 39 H 10.592184 4.314123 4.552822 4.598598 3.559436 40 H 13.975275 4.506071 6.160857 4.660333 6.484495 41 H 13.077556 5.801479 6.627302 6.136235 5.586597 42 H 11.776151 4.948299 3.598869 2.560377 6.873851 43 H 6.655947 5.164323 4.722177 5.433227 5.936488 44 H 10.955816 7.016599 4.777117 5.203772 7.172628 45 H 4.590950 6.867875 5.948256 7.113268 6.724879 46 H 4.608234 5.582586 4.415890 5.965845 3.871677 47 H 2.679506 8.980835 7.715752 9.136425 8.224873 48 H 2.681522 8.061399 6.627429 8.296567 6.131065 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830394 0.000000 39 H 3.164191 4.713449 2.454639 0.000000 40 H 4.993425 6.183434 6.090264 4.956631 0.000000 41 H 4.535138 6.302397 4.815648 2.503486 4.302640 42 H 6.467757 7.226498 4.536982 5.388221 4.703642 43 H 6.827653 5.588285 6.718534 8.400807 9.375077 44 H 7.335240 8.394379 3.709958 4.758054 7.205016 45 H 8.026169 6.748398 7.500497 9.376268 11.218917 46 H 5.569744 4.982396 4.337237 6.054044 9.507597 47 H 9.765334 8.558200 8.841825 10.813937 13.319395 48 H 7.888263 7.263593 6.398475 8.119463 11.935404 41 42 43 44 45 41 H 0.000000 42 H 6.273377 0.000000 43 H 10.531270 7.666846 0.000000 44 H 5.920347 4.170250 9.359237 0.000000 45 H 11.718161 9.245998 2.271320 10.118249 0.000000 46 H 8.531364 7.927027 4.798476 7.359575 4.300288 47 H 13.268180 11.104803 4.721837 11.245009 2.456555 48 H 10.575618 10.055115 6.354240 8.860041 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565294921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1317 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 4.49D-15 for 1644 1446. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000292 -0.000001039 -0.000000566 2 9 0.000000135 -0.000000860 -0.000000083 3 9 -0.000000071 -0.000000098 -0.000000161 4 8 0.000000015 0.000000415 0.000000258 5 7 -0.000000240 -0.000000305 0.000000879 6 7 -0.000000048 -0.000000170 -0.000000253 7 7 -0.000000220 -0.000000031 0.000001004 8 7 -0.000000265 -0.000000637 0.000001440 9 7 -0.000000195 0.000001187 0.000000139 10 6 -0.000000094 -0.000000070 -0.000000104 11 6 0.000000171 -0.000000214 -0.000000551 12 6 0.000000026 -0.000000467 0.000000315 13 6 -0.000000041 -0.000000113 0.000000050 14 6 0.000000098 0.000000325 -0.000000672 15 6 0.000000114 0.000000124 -0.000000621 16 6 0.000000286 -0.000000397 -0.000000418 17 6 -0.000000037 0.000000302 0.000000088 18 6 0.000000289 -0.000000223 -0.000000307 19 6 -0.000000142 -0.000000497 -0.000000261 20 6 0.000000051 0.000000329 -0.000000018 21 6 -0.000000166 -0.000000649 0.000000987 22 6 0.000000070 -0.000000378 -0.000000511 23 6 0.000000151 -0.000000107 0.000000050 24 6 -0.000000028 0.000000082 -0.000000368 25 6 -0.000000260 -0.000000027 0.000001237 26 6 0.000000053 0.000000014 -0.000000358 27 6 -0.000000025 0.000000551 -0.000000046 28 6 0.000000027 0.000000262 -0.000000306 29 6 -0.000000119 0.000000857 0.000000016 30 6 -0.000000079 0.000000652 0.000000008 31 6 0.000000082 0.000001030 -0.000000060 32 1 0.000000154 -0.000000486 -0.000000573 33 1 -0.000000060 -0.000000393 0.000000345 34 1 0.000000021 -0.000000718 0.000000237 35 1 0.000000129 0.000000546 -0.000000668 36 1 0.000000168 0.000000308 -0.000000807 37 1 0.000000266 0.000000149 -0.000001131 38 1 -0.000000183 0.000000281 0.000000460 39 1 -0.000000125 0.000000598 0.000000144 40 1 0.000000156 -0.000000784 -0.000000220 41 1 -0.000000069 0.000000601 0.000000092 42 1 -0.000000107 -0.000001007 0.000000884 43 1 0.000000206 -0.000000786 -0.000000525 44 1 -0.000000419 0.000000192 0.000001600 45 1 0.000000145 -0.000000375 -0.000000399 46 1 -0.000000050 0.000000707 -0.000000086 47 1 0.000000061 0.000000124 -0.000000258 48 1 -0.000000123 0.000001195 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001600 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000042 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 22 DE= -3.09D-11 DEPred=-1.61D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 7.32D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00110 0.00240 0.00300 0.00464 0.00589 Eigenvalues --- 0.00645 0.00954 0.01227 0.01320 0.01447 Eigenvalues --- 0.01745 0.01852 0.01918 0.01967 0.01994 Eigenvalues --- 0.02018 0.02082 0.02090 0.02107 0.02120 Eigenvalues --- 0.02129 0.02134 0.02147 0.02162 0.02169 Eigenvalues --- 0.02192 0.02200 0.02227 0.02234 0.02247 Eigenvalues --- 0.02388 0.02445 0.02644 0.02860 0.03805 Eigenvalues --- 0.04746 0.04864 0.05190 0.05527 0.05619 Eigenvalues --- 0.05626 0.05814 0.05978 0.06401 0.07236 Eigenvalues --- 0.07767 0.08085 0.08327 0.09409 0.12430 Eigenvalues --- 0.14761 0.15009 0.15329 0.15977 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16031 0.16092 0.16150 0.16416 0.17350 Eigenvalues --- 0.18040 0.18653 0.20041 0.21234 0.21954 Eigenvalues --- 0.22422 0.22677 0.22986 0.23916 0.24071 Eigenvalues --- 0.24172 0.24425 0.24710 0.24993 0.24995 Eigenvalues --- 0.25144 0.25584 0.25761 0.25946 0.26481 Eigenvalues --- 0.26692 0.27245 0.28504 0.29119 0.30631 Eigenvalues --- 0.31331 0.31812 0.32778 0.34221 0.34437 Eigenvalues --- 0.34541 0.34620 0.34667 0.34833 0.35146 Eigenvalues --- 0.35242 0.35424 0.35452 0.35510 0.35536 Eigenvalues --- 0.35625 0.35656 0.35684 0.35935 0.36083 Eigenvalues --- 0.36202 0.40865 0.41190 0.41317 0.41905 Eigenvalues --- 0.42525 0.42815 0.43945 0.44478 0.45352 Eigenvalues --- 0.45504 0.46111 0.46599 0.46958 0.47107 Eigenvalues --- 0.47455 0.48020 0.48783 0.49319 0.50731 Eigenvalues --- 0.51576 0.53004 0.53482 0.54765 0.59468 Eigenvalues --- 0.62437 0.63920 1.25621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.46477711D-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= 1.10008138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 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3.13250 D84 -0.00825 -0.00000 0.00000 -0.00000 -0.00000 -0.00825 D85 0.00109 0.00000 0.00000 0.00001 0.00001 0.00110 D86 -3.13631 0.00000 0.00000 0.00001 0.00001 -3.13630 D87 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D88 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05555 0.00000 0.00000 0.00004 0.00004 -3.05551 D90 0.08702 0.00000 0.00000 0.00005 0.00005 0.08706 D91 0.09065 0.00000 0.00000 0.00005 0.00005 0.09070 D92 -3.04996 0.00000 0.00000 0.00005 0.00005 -3.04991 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 0.00000 0.00000 0.00000 0.00000 -3.13662 D102 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D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.666530D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751896 -1.801146 2.573671 2 9 0 -3.571811 -1.088427 1.762077 3 9 0 -7.055754 -1.114359 -1.388150 4 8 0 -0.881492 0.248940 -1.298830 5 7 0 -2.097697 2.061160 0.693426 6 7 0 1.545450 -1.031312 0.247034 7 7 0 -1.780921 2.763223 -0.430097 8 7 0 -3.429272 3.811264 0.714018 9 7 0 8.644189 1.043176 -1.642080 10 6 0 -1.567085 -0.226785 -0.158139 11 6 0 -0.895876 -1.588489 0.252279 12 6 0 -1.417775 0.807717 0.993750 13 6 0 -3.056456 -0.467854 -0.479198 14 6 0 -0.813845 -2.555118 -0.943447 15 6 0 0.473756 -1.417736 0.869469 16 6 0 -3.985249 -0.883651 0.479318 17 6 0 -3.549056 -0.283565 -1.777166 18 6 0 2.657255 -1.002420 1.071297 19 6 0 -5.327664 -1.107731 0.209039 20 6 0 -4.888876 -0.495677 -2.100927 21 6 0 -3.082340 2.703245 1.354392 22 6 0 2.414602 -1.387436 2.368539 23 6 0 -5.757329 -0.904320 -1.097023 24 6 0 3.950185 -0.573005 0.507602 25 6 0 -2.610170 3.797928 -0.369610 26 6 0 5.138497 -0.616838 1.258694 27 6 0 4.007934 -0.103708 -0.816649 28 6 0 6.344644 -0.202550 0.711587 29 6 0 5.210072 0.312436 -1.373786 30 6 0 6.390327 0.267280 -0.612928 31 6 0 7.633467 0.695271 -1.181394 32 1 0 -1.542249 -2.027665 1.017404 33 1 0 -0.355616 1.018413 1.134291 34 1 0 -1.835899 0.425660 1.924258 35 1 0 -0.157222 -2.147938 -1.712950 36 1 0 -1.803880 -2.721146 -1.375100 37 1 0 -0.415027 -3.519414 -0.617062 38 1 0 -1.049490 1.210156 -1.366281 39 1 0 -2.849500 0.027224 -2.543517 40 1 0 -6.008123 -1.427820 0.988357 41 1 0 -5.258933 -0.349823 -3.109123 42 1 0 -3.501927 2.336904 2.280663 43 1 0 3.102667 -1.446901 3.198623 44 1 0 -2.616098 4.564910 -1.131416 45 1 0 5.127387 -0.983406 2.279592 46 1 0 3.094378 -0.069947 -1.398034 47 1 0 7.254725 -0.241977 1.300111 48 1 0 5.242795 0.674072 -2.395806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456578 0.000000 3 F 8.782203 4.697069 0.000000 4 O 4.676224 4.289000 6.323613 0.000000 5 N 5.154892 3.637984 6.244935 2.955060 0.000000 6 N 2.575969 5.337132 8.755651 3.149411 4.799497 7 N 6.022561 4.779971 6.616447 2.808075 1.362184 8 N 7.241520 5.012556 6.467785 4.820050 2.199176 9 N 9.388878 12.859341 15.849531 9.564895 11.039882 10 C 3.913958 2.906644 5.694401 1.413339 2.498280 11 C 2.854686 3.112905 6.392175 2.404639 3.867677 12 C 3.742965 2.970784 6.415187 2.419867 1.457260 13 C 5.059765 2.382019 4.151933 2.432295 2.947911 14 C 3.923026 4.132483 6.421446 2.827298 5.063364 15 C 1.768804 4.155936 7.866537 3.052217 4.329675 16 C 5.260100 1.363208 3.601203 3.752051 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702433 18 C 2.554503 6.267841 10.020177 4.439159 5.669028 19 C 6.559982 2.344210 2.353157 4.886991 4.550735 20 C 7.441399 4.124174 2.363510 4.154148 4.704945 21 C 6.039664 3.844810 6.154970 4.231658 1.348581 22 C 1.725638 6.024478 10.191904 5.195340 5.921120 23 C 7.526506 3.603448 1.347137 5.014432 5.039116 24 C 4.000753 7.643283 11.181128 5.223398 6.599260 25 C 7.163520 5.417131 6.703074 4.055501 2.099770 26 C 4.730118 8.737576 12.488116 6.597784 7.736517 27 C 4.997735 8.066724 11.124443 4.925784 6.651746 28 C 6.107511 10.011212 13.594519 7.514163 8.740585 29 C 6.318622 9.429609 12.348540 6.092356 7.793260 30 C 6.798875 10.330671 13.539091 7.304118 8.773318 31 C 8.227311 11.721939 14.801714 8.527457 10.003808 32 H 2.781435 2.357079 6.084369 3.314283 4.139079 33 H 3.353850 3.895741 7.470159 2.605516 2.077626 34 H 3.475210 2.309146 6.371075 3.366068 2.063575 35 H 4.395666 4.985758 6.983088 2.537930 5.222317 36 H 4.792826 3.953888 5.492187 3.110953 5.218772 37 H 3.807221 4.640612 7.104795 3.857835 5.974242 38 H 5.275998 4.629493 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896140 40 H 6.953448 2.578652 2.616023 5.858762 5.248942 41 H 8.398246 5.207735 2.602850 4.774690 5.501421 42 H 5.941744 3.465070 6.164502 4.902963 2.137105 43 H 2.458085 6.836726 11.150901 6.243115 6.754724 44 H 8.099242 6.422298 7.213221 4.654512 3.141266 45 H 4.460954 8.715210 12.723930 7.101437 7.999197 46 H 4.925314 7.447259 10.203728 3.989871 5.989446 47 H 6.807331 10.869396 14.586899 8.555321 9.650923 48 H 7.140769 9.904123 12.468687 6.236263 8.083947 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958195 2.263724 0.000000 9 N 7.633109 10.635336 12.608805 0.000000 10 C 3.240263 3.009955 4.531471 10.396393 0.000000 11 C 2.504106 4.492921 5.982359 10.076065 1.572642 12 C 3.566556 2.446062 3.625694 10.404142 1.555421 13 C 4.692807 3.474084 4.457982 11.854982 1.542537 14 C 3.050492 5.429872 7.079439 10.143482 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733542 12.950510 2.585603 17 C 5.532676 3.771447 4.794577 12.265957 2.559821 18 C 1.384324 6.010961 7.768204 6.884059 4.467456 19 C 6.873644 5.288872 5.296735 14.257129 3.879799 20 C 6.870253 4.803278 5.348279 13.628003 3.857593 21 C 6.048934 2.209455 1.325951 12.216635 3.628887 22 C 2.320137 6.531672 7.994671 7.797481 4.856443 23 C 7.426520 5.450457 5.562054 14.542818 4.347264 24 C 2.461847 6.697407 8.586081 5.409884 5.568065 25 C 6.400858 1.327376 1.358438 11.656261 4.163058 26 C 3.755693 7.883855 9.659783 4.843554 6.864720 27 C 2.838256 6.471442 8.542949 4.846807 5.615125 28 C 4.892332 8.724910 10.565989 3.518450 7.959426 29 C 4.226366 7.467991 9.551910 3.521239 6.906404 30 C 5.089077 8.545902 10.523550 2.596356 7.985696 31 C 6.487330 9.668070 11.648441 1.163971 9.303086 32 H 3.334678 5.010472 6.143776 10.966606 2.150741 33 H 2.933028 2.742839 4.174207 9.418351 2.165306 34 H 4.045908 3.318163 3.932662 11.087485 2.198709 35 H 2.826213 5.329316 7.218626 9.362322 2.845344 36 H 4.087159 5.565237 7.048311 11.108715 2.785481 37 H 3.283410 6.432118 8.037181 10.194963 3.518417 38 H 3.789549 1.955363 4.093502 9.699040 1.947385 39 H 5.312557 3.618576 5.026591 11.573661 2.720136 40 H 7.600213 6.119320 5.845830 15.090237 4.741282 41 H 7.617601 5.381895 5.939588 14.049536 4.727916 42 H 6.399730 3.239110 2.152532 12.829255 4.032849 43 H 3.362963 7.398796 8.745730 7.767970 5.879041 44 H 7.108890 2.106050 2.152872 11.809210 5.000804 45 H 4.118721 8.312904 9.932587 5.643974 7.164563 46 H 2.455535 5.721214 7.879249 5.665598 4.826093 47 H 5.858997 9.678210 11.442030 3.498388 8.941536 48 H 4.854204 7.586906 9.732302 3.503402 7.224483 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117257 1.397962 3.856924 4.507792 17 C 3.586201 3.662135 1.400478 3.651906 4.947124 18 C 3.693102 4.459650 5.944433 4.303324 2.231790 19 C 4.457998 4.424019 2.457947 4.878290 5.847115 20 C 4.761918 4.829534 2.447150 4.710301 6.199296 21 C 4.941079 2.548306 3.663140 6.170617 5.464747 22 C 3.934240 4.625565 6.236001 4.770283 2.452552 23 C 5.091407 5.112155 2.804804 5.214092 6.554167 24 C 4.957893 5.563967 7.076570 5.360065 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194403 6.714481 8.378527 6.636017 4.748972 27 C 5.233979 5.791940 7.081814 5.410642 4.130385 28 C 7.386265 7.832969 9.479927 7.714770 5.997410 29 C 6.598500 7.055416 8.351325 6.685480 5.518911 30 C 7.568435 7.989990 9.476286 7.744370 6.327921 31 C 8.945427 9.309613 10.775917 9.054211 7.741596 32 H 1.093659 2.838211 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479494 4.158978 2.587047 34 H 2.781358 1.089329 2.839847 4.260676 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756848 36 H 2.180768 4.267717 2.729269 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774076 3.895031 2.132920 3.656857 4.977993 40 H 5.167465 5.105775 3.433306 5.655368 6.482977 41 H 5.645315 5.738289 3.432396 5.414082 7.059274 42 H 5.129772 2.887602 3.960044 6.446127 5.647553 43 H 4.968837 5.511730 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384028 6.906567 8.651705 6.939489 4.881943 46 H 4.577295 5.181742 6.231801 4.653701 3.718302 47 H 8.327265 8.741166 10.466013 8.688268 6.895608 48 H 7.057961 7.474633 8.593890 7.015690 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866497 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800897 4.352645 6.837766 4.569119 5.043402 22 C 6.691864 7.346469 1.374756 8.042659 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844906 1.474387 9.298041 9.216257 25 C 4.952646 4.418292 7.270854 5.637827 5.159942 26 C 9.160860 9.208750 2.518006 10.530113 10.575913 27 C 8.135037 7.619911 2.489249 9.445290 8.997569 28 C 10.354928 10.202242 3.790253 11.718135 11.583959 29 C 9.456138 8.788643 3.771493 10.750168 10.157290 30 C 10.496200 10.022485 4.287724 11.826986 11.402485 31 C 11.842531 11.241080 5.720093 13.159599 12.612414 32 H 2.750737 3.857302 4.323177 3.978580 4.823991 33 H 4.149828 4.513291 3.628377 5.486151 5.771443 34 H 2.902043 4.139861 4.791177 4.181590 5.135333 35 H 4.588927 3.870988 4.121349 5.613337 5.026832 36 H 3.402003 3.024747 5.370344 4.186844 3.872562 37 H 4.571191 4.651741 4.315638 5.534678 5.600015 38 H 4.050795 2.940724 4.957543 5.114392 4.265027 39 H 3.355168 1.083172 6.667188 3.873756 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415447 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721615 4.830638 7.109794 4.414799 5.398655 43 H 7.612518 8.387923 2.218439 8.951153 9.636121 44 H 5.844302 4.979470 7.978431 6.428707 5.631608 45 H 9.289299 9.603527 2.749890 10.658834 10.943142 46 H 7.369375 6.657671 2.675477 8.636578 8.025438 47 H 11.288156 11.233568 4.665551 12.659246 12.613424 48 H 9.790283 8.865462 4.638582 11.031530 10.203236 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116593 8.889543 0.000000 24 C 7.804311 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704811 7.931759 0.000000 26 C 8.866469 3.040589 11.151281 1.406466 9.065504 27 C 7.928707 3.785775 9.802038 1.406135 7.695577 28 C 9.885589 4.426587 12.256479 2.431518 9.867193 29 C 9.051134 4.970837 11.038160 2.431243 8.620511 30 C 9.976758 5.237712 12.213621 2.813531 9.671278 31 C 11.193333 6.646522 13.486261 4.245916 10.733945 32 H 4.986677 4.229909 4.847639 5.704627 6.082910 33 H 3.212807 3.871121 6.152574 4.633063 3.882066 34 H 2.658149 4.642355 5.125875 6.040117 4.151326 35 H 6.441962 4.883768 5.769502 4.927682 6.570756 36 H 6.205530 5.795620 4.359810 6.424044 6.645257 37 H 7.051431 4.633135 5.967350 5.385282 7.643518 38 H 3.709967 5.718068 5.167906 5.629196 3.182080 39 H 4.733814 7.337597 3.378697 7.476985 4.359054 40 H 5.075419 8.535152 2.164661 10.006484 6.379545 41 H 5.829386 9.484965 2.145790 9.896381 5.632469 42 H 1.080850 6.991691 5.196261 8.194223 3.154959 43 H 7.673279 1.079819 9.861364 2.953570 8.536804 44 H 3.140449 8.543304 6.307218 8.497095 1.081039 45 H 9.046934 2.744150 11.396702 2.166607 9.473606 46 H 7.308782 4.047833 8.896039 2.148702 6.968499 47 H 10.748591 5.087280 13.247585 3.414328 10.790040 48 H 9.353577 5.911639 11.188426 3.414062 8.690972 26 27 28 29 30 26 C 0.000000 27 C 2.418372 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535762 8.417275 33 H 5.733654 4.909775 6.823702 6.145384 7.008903 34 H 7.083217 6.476356 8.293762 7.780464 8.610063 35 H 6.262553 4.725543 7.206744 5.914078 7.064964 36 H 7.717615 6.398440 8.780434 7.641868 8.755377 37 H 6.541027 5.591911 7.645916 6.848171 7.787933 38 H 6.965600 5.254130 7.809385 6.323613 7.537071 39 H 8.870158 7.072738 9.756063 8.149007 9.442415 40 H 11.179351 10.263173 12.416470 11.595521 12.615824 41 H 11.280765 9.549389 12.217303 10.632499 11.929671 42 H 9.188359 8.482214 10.289110 9.661905 10.512512 43 H 2.932052 4.329675 4.271319 5.333230 5.317428 44 H 9.627922 8.110048 10.316018 8.910175 9.992704 45 H 1.084772 3.407896 2.133094 3.877270 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271139 0.000000 34 H 9.969286 2.631999 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504684 4.730626 4.559515 1.776005 37 H 9.102763 2.483430 4.864426 4.903141 1.774367 38 H 8.700175 4.050710 2.602132 3.472969 3.491865 39 H 10.592179 4.314120 4.552822 4.598603 3.559429 40 H 13.975275 4.506072 6.160859 4.660338 6.484495 41 H 13.077551 5.801475 6.627303 6.136241 5.586589 42 H 11.776154 4.948295 3.598870 2.560377 6.873850 43 H 6.655945 5.164325 4.722177 5.433224 5.936487 44 H 10.955829 7.016596 4.777118 5.203772 7.172628 45 H 4.590950 6.867870 5.948304 7.113303 6.724851 46 H 4.608234 5.582590 4.415841 5.965809 3.871708 47 H 2.679506 8.980833 7.715787 9.136451 8.224852 48 H 2.681522 8.061402 6.627394 8.296539 6.131086 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164184 4.713441 2.454638 0.000000 40 H 4.993424 6.183434 6.090260 4.956631 0.000000 41 H 4.535129 6.302388 4.815645 2.503486 4.302640 42 H 6.467754 7.226495 4.536982 5.388228 4.703638 43 H 6.827654 5.588286 6.718535 8.400804 9.375081 44 H 7.335237 8.394377 3.709959 4.758056 7.205004 45 H 8.026144 6.748355 7.500528 9.376272 11.218929 46 H 5.569768 4.982436 4.337202 6.054028 9.507587 47 H 9.765314 8.558168 8.841851 10.813941 13.319405 48 H 7.888280 7.263622 6.398450 8.119449 11.935395 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666844 0.000000 44 H 5.920346 4.170250 9.359241 0.000000 45 H 11.718162 9.246055 2.271329 10.118318 0.000000 46 H 8.531351 7.926978 4.798471 7.359519 4.300287 47 H 13.268181 11.104850 4.721840 11.245072 2.456556 48 H 10.575607 10.055075 6.354235 8.859994 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565280702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000106 -0.000000471 -0.000000301 2 9 0.000000133 -0.000000851 -0.000000213 3 9 -0.000000036 -0.000000090 -0.000000173 4 8 -0.000000051 0.000000361 0.000000113 5 7 -0.000000244 -0.000000216 0.000000660 6 7 -0.000000113 0.000000101 -0.000000030 7 7 -0.000000262 0.000000078 0.000000932 8 7 -0.000000396 -0.000000493 0.000001358 9 7 -0.000000317 0.000001146 0.000000186 10 6 0.000000016 -0.000000155 0.000000133 11 6 0.000000093 -0.000000152 -0.000000516 12 6 0.000000009 -0.000000528 0.000000223 13 6 0.000000082 -0.000000094 0.000000114 14 6 0.000000148 0.000000224 -0.000000780 15 6 0.000000453 -0.000000456 -0.000000919 16 6 0.000000143 -0.000000445 -0.000000045 17 6 -0.000000127 0.000000348 -0.000000122 18 6 0.000000172 0.000000079 -0.000000341 19 6 -0.000000208 -0.000000479 -0.000000446 20 6 -0.000000149 0.000000294 -0.000000002 21 6 -0.000000092 -0.000000667 0.000001054 22 6 0.000000188 -0.000000906 -0.000000666 23 6 0.000000295 -0.000000099 0.000000198 24 6 0.000000063 0.000000151 -0.000000195 25 6 -0.000000084 -0.000000310 0.000001385 26 6 -0.000000022 0.000000003 -0.000000450 27 6 -0.000000112 0.000000516 -0.000000005 28 6 -0.000000162 0.000000196 -0.000000097 29 6 -0.000000158 0.000000807 -0.000000070 30 6 -0.000000114 0.000000664 0.000000011 31 6 0.000000406 0.000001136 -0.000000210 32 1 0.000000195 -0.000000470 -0.000000505 33 1 -0.000000048 -0.000000392 0.000000363 34 1 -0.000000046 -0.000000796 0.000000280 35 1 0.000000106 0.000000549 -0.000000654 36 1 0.000000137 0.000000287 -0.000000834 37 1 0.000000252 0.000000140 -0.000001122 38 1 -0.000000128 0.000000464 0.000000419 39 1 -0.000000032 0.000000635 0.000000095 40 1 0.000000225 -0.000000774 -0.000000236 41 1 -0.000000057 0.000000612 0.000000084 42 1 -0.000000185 -0.000000997 0.000000982 43 1 0.000000241 -0.000000835 -0.000000545 44 1 -0.000000432 0.000000187 0.000001628 45 1 0.000000144 -0.000000332 -0.000000405 46 1 -0.000000033 0.000000679 -0.000000119 47 1 0.000000106 0.000000160 -0.000000234 48 1 -0.000000107 0.000001189 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001628 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000066 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 23 DE= 2.36D-11 DEPred=-8.67D-12 R=-2.73D+00 Trust test=-2.73D+00 RLast= 1.00D-04 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00109 0.00239 0.00312 0.00479 0.00561 Eigenvalues --- 0.00657 0.00953 0.01214 0.01352 0.01450 Eigenvalues --- 0.01744 0.01836 0.01913 0.01990 0.01995 Eigenvalues --- 0.02018 0.02082 0.02089 0.02108 0.02120 Eigenvalues --- 0.02129 0.02135 0.02147 0.02162 0.02172 Eigenvalues --- 0.02192 0.02200 0.02227 0.02234 0.02248 Eigenvalues --- 0.02379 0.02445 0.02655 0.02855 0.03804 Eigenvalues --- 0.04740 0.04859 0.05191 0.05527 0.05616 Eigenvalues --- 0.05626 0.05805 0.05957 0.06408 0.07223 Eigenvalues --- 0.07768 0.08091 0.08306 0.09399 0.12392 Eigenvalues --- 0.14710 0.15007 0.15311 0.15978 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16032 0.16098 0.16135 0.16462 0.17382 Eigenvalues --- 0.18017 0.18628 0.19815 0.20832 0.21952 Eigenvalues --- 0.22428 0.22678 0.22998 0.23894 0.24094 Eigenvalues --- 0.24173 0.24420 0.24700 0.24981 0.24995 Eigenvalues --- 0.25145 0.25536 0.25764 0.25908 0.26500 Eigenvalues --- 0.26700 0.27292 0.28421 0.29133 0.30623 Eigenvalues --- 0.31349 0.31810 0.32672 0.34186 0.34431 Eigenvalues --- 0.34541 0.34628 0.34667 0.34829 0.35147 Eigenvalues --- 0.35253 0.35428 0.35460 0.35502 0.35535 Eigenvalues --- 0.35620 0.35669 0.35679 0.35940 0.36083 Eigenvalues --- 0.36172 0.40927 0.41221 0.41298 0.41910 Eigenvalues --- 0.42596 0.42962 0.43996 0.44337 0.45376 Eigenvalues --- 0.45533 0.46103 0.46493 0.46935 0.47099 Eigenvalues --- 0.47360 0.47997 0.48578 0.49366 0.50638 Eigenvalues --- 0.51555 0.53006 0.53477 0.54717 0.59434 Eigenvalues --- 0.62454 0.63918 1.25648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.45700035D-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: 0.31427 0.68573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 -0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 -0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 -0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 0.00000 2.85716 R21 2.06672 0.00000 -0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 -0.00000 0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 -0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 -0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 0.00000 -0.00000 2.62240 R44 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 -0.00000 0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 -0.00000 0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 -0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 -0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 0.00000 1.87876 A3 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 -0.00000 0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 -0.00000 0.00000 1.90421 A11 1.93156 -0.00000 -0.00000 0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 -0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 -0.00000 0.00000 1.90826 A14 1.92918 -0.00000 -0.00000 0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 -0.00000 0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 -0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 0.00000 0.00000 -0.00000 0.00000 1.95483 A22 1.89063 -0.00000 -0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 -0.00000 0.00000 1.89339 A25 1.94172 -0.00000 -0.00000 0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 -0.00000 0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 -0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 -0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 -0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 0.00000 1.89688 A35 1.89062 -0.00000 -0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 -0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 -0.00000 -0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 -0.00000 0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 -0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 -0.00000 0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 -0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 -0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 0.00000 -0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 -0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 -0.00000 -0.00000 0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 0.00000 2.12176 A53 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 -0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 -0.00000 0.00000 -0.00000 2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25021 A60 2.06942 0.00000 -0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 -0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 0.00000 -0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 -0.00000 0.00000 2.00501 A67 2.12277 0.00000 -0.00000 0.00000 0.00000 2.12277 A68 2.15540 -0.00000 -0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 -0.00000 -0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 -0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 -0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 -0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 0.00000 -0.00000 0.00000 -0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 -0.00000 -0.00000 -0.00000 2.08698 A82 2.09655 0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00625 -0.00000 -0.00000 0.00000 -0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00390 0.00000 0.00001 -0.00000 0.00000 -0.00389 D4 3.13391 0.00000 0.00001 -0.00000 0.00000 3.13391 D5 -2.78352 0.00000 0.00000 -0.00000 0.00000 -2.78352 D6 -0.70597 0.00000 0.00000 -0.00000 0.00000 -0.70596 D7 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-0.00000 3.14112 D98 -0.00231 0.00000 0.00000 -0.00000 0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 -0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 -0.00000 0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 -0.00000 0.00000 -0.00000 0.01176 D103 0.00400 0.00000 -0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 -0.00000 -0.00000 -0.00000 -3.13080 D105 3.13734 0.00000 0.00000 -0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 -0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00550 0.00000 0.00000 -0.00000 0.00000 -0.00550 D113 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 -0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D121 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.812841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801153 2.573666 2 9 0 -3.571809 -1.088437 1.762074 3 9 0 -7.055757 -1.114351 -1.388147 4 8 0 -0.881493 0.248942 -1.298831 5 7 0 -2.097696 2.061157 0.693431 6 7 0 1.545450 -1.031313 0.247031 7 7 0 -1.780918 2.763223 -0.430091 8 7 0 -3.429267 3.811263 0.714028 9 7 0 8.644190 1.043174 -1.642080 10 6 0 -1.567085 -0.226786 -0.158140 11 6 0 -0.895876 -1.588491 0.252273 12 6 0 -1.417775 0.807713 0.993751 13 6 0 -3.056457 -0.467854 -0.479199 14 6 0 -0.813846 -2.555117 -0.943456 15 6 0 0.473756 -1.417740 0.869463 16 6 0 -3.985249 -0.883655 0.479317 17 6 0 -3.549059 -0.283558 -1.777165 18 6 0 2.657254 -1.002421 1.071295 19 6 0 -5.327665 -1.107732 0.209039 20 6 0 -4.888880 -0.495667 -2.100925 21 6 0 -3.082337 2.703242 1.354399 22 6 0 2.414601 -1.387443 2.368536 23 6 0 -5.757331 -0.904315 -1.097021 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610165 3.797929 -0.369600 26 6 0 5.138489 -0.616803 1.258706 27 6 0 4.007941 -0.103740 -0.816661 28 6 0 6.344637 -0.202516 0.711599 29 6 0 5.210079 0.312402 -1.373798 30 6 0 6.390327 0.267280 -0.612928 31 6 0 7.633469 0.695270 -1.181394 32 1 0 -1.542248 -2.027670 1.017397 33 1 0 -0.355616 1.018407 1.134294 34 1 0 -1.835900 0.425654 1.924257 35 1 0 -0.157223 -2.147935 -1.712957 36 1 0 -1.803881 -2.721143 -1.375110 37 1 0 -0.415027 -3.519414 -0.617074 38 1 0 -1.049489 1.210159 -1.366278 39 1 0 -2.849504 0.027235 -2.543515 40 1 0 -6.008122 -1.427824 0.988357 41 1 0 -5.258938 -0.349807 -3.109119 42 1 0 -3.501925 2.336900 2.280669 43 1 0 3.102667 -1.446914 3.198619 44 1 0 -2.616092 4.564914 -1.131403 45 1 0 5.127375 -0.983341 2.279615 46 1 0 3.094390 -0.070004 -1.398055 47 1 0 7.254713 -0.241915 1.300134 48 1 0 5.242807 0.674012 -2.395827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782202 4.697070 0.000000 4 O 4.676224 4.289000 6.323612 0.000000 5 N 5.154890 3.637987 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799496 7 N 6.022559 4.779975 6.616447 2.808074 1.362184 8 N 7.241517 5.012563 6.467785 4.820050 2.199176 9 N 9.388879 12.859341 15.849534 9.564898 11.039883 10 C 3.913957 2.906644 5.694401 1.413339 2.498280 11 C 2.854686 3.112904 6.392177 2.404639 3.867677 12 C 3.742963 2.970785 6.415185 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132481 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504371 17 C 6.303254 3.629678 3.624705 2.761931 3.702430 18 C 2.554503 6.267838 10.020178 4.439160 5.669025 19 C 6.559979 2.344210 2.353157 4.886991 4.550736 20 C 7.441399 4.124174 2.363510 4.154147 4.704942 21 C 6.039662 3.844816 6.154969 4.231658 1.348581 22 C 1.725638 6.024475 10.191904 5.195341 5.921118 23 C 7.526505 3.603448 1.347137 5.014431 5.039114 24 C 4.000754 7.643281 11.181129 5.223399 6.599257 25 C 7.163517 5.417136 6.703075 4.055501 2.099770 26 C 4.730119 8.737569 12.488115 6.597780 7.736497 27 C 4.997736 8.066728 11.124448 4.925793 6.651764 28 C 6.107512 10.011206 13.594518 7.514160 8.740568 29 C 6.318623 9.429613 12.348545 6.092364 7.793277 30 C 6.798876 10.330671 13.539093 7.304120 8.773318 31 C 8.227312 11.721939 14.801717 8.527460 10.003808 32 H 2.781433 2.357078 6.084371 3.314283 4.139080 33 H 3.353847 3.895741 7.470158 2.605517 2.077626 34 H 3.475209 2.309145 6.371071 3.366068 2.063576 35 H 4.395667 4.985757 6.983092 2.537929 5.222317 36 H 4.792827 3.953887 5.492190 3.110952 5.218773 37 H 3.807223 4.640610 7.104799 3.857835 5.974242 38 H 5.275996 4.629495 6.440425 0.978115 2.462790 39 H 6.519096 4.506057 4.508953 2.339115 3.896136 40 H 6.953445 2.578651 2.616023 5.858762 5.248943 41 H 8.398247 5.207735 2.602850 4.774690 5.501417 42 H 5.941743 3.465077 6.164500 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243117 6.754724 44 H 8.099239 6.422304 7.213224 4.654512 3.141266 45 H 4.460954 8.715198 12.723928 7.101429 7.999162 46 H 4.925315 7.447270 10.203736 3.989889 5.989484 47 H 6.807331 10.869386 14.586896 8.555315 9.650896 48 H 7.140770 9.904131 12.468694 6.236276 8.083976 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635336 12.608803 0.000000 10 C 3.240263 3.009955 4.531472 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566555 2.446062 3.625694 10.404144 1.555421 13 C 4.692807 3.474085 4.457984 11.854984 1.542537 14 C 3.050494 5.429872 7.079440 10.143482 2.570061 15 C 1.298182 4.924718 6.526885 8.894939 2.576699 16 C 5.537544 4.357271 4.733546 12.950511 2.585603 17 C 5.532678 3.771446 4.794576 12.265960 2.559821 18 C 1.384324 6.010957 7.768200 6.884059 4.467456 19 C 6.873645 5.288874 5.296739 14.257131 3.879800 20 C 6.870255 4.803277 5.348278 13.628006 3.857593 21 C 6.048932 2.209455 1.325951 12.216635 3.628888 22 C 2.320137 6.531670 7.994669 7.797482 4.856443 23 C 7.426521 5.450457 5.562055 14.542820 4.347264 24 C 2.461847 6.697403 8.586076 5.409885 5.568065 25 C 6.400855 1.327376 1.358438 11.656260 4.163059 26 C 3.755694 7.883832 9.659756 4.843554 6.864714 27 C 2.838255 6.471461 8.542969 4.846807 5.615132 28 C 4.892333 8.724890 10.565965 3.518451 7.959421 29 C 4.226365 7.468008 9.551929 3.521239 6.906411 30 C 5.089077 8.545900 10.523548 2.596356 7.985697 31 C 6.487330 9.668069 11.648440 1.163970 9.303087 32 H 3.334677 5.010472 6.143778 10.966606 2.150741 33 H 2.933026 2.742839 4.174206 9.418353 2.165306 34 H 4.045908 3.318163 3.932662 11.087488 2.198708 35 H 2.826215 5.329315 7.218626 9.362322 2.845344 36 H 4.087161 5.565237 7.048313 11.108715 2.785481 37 H 3.283412 6.432118 8.037182 10.194963 3.518417 38 H 3.789547 1.955362 4.093502 9.699040 1.947386 39 H 5.312560 3.618573 5.026588 11.573665 2.720136 40 H 7.600213 6.119323 5.845835 15.090238 4.741282 41 H 7.617604 5.381893 5.939584 14.049540 4.727916 42 H 6.399730 3.239110 2.152532 12.829256 4.032850 43 H 3.362963 7.398795 8.745728 7.767972 5.879041 44 H 7.108887 2.106050 2.152872 11.809208 5.000804 45 H 4.118724 8.312867 9.932543 5.643974 7.164553 46 H 2.455532 5.721255 7.879291 5.665598 4.826108 47 H 5.858998 9.678180 11.441993 3.498388 8.941528 48 H 4.854202 7.586939 9.732338 3.503402 7.224494 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856924 4.507792 17 C 3.586203 3.662133 1.400478 3.651909 4.947125 18 C 3.693102 4.459648 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829532 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663141 6.170618 5.464747 22 C 3.934239 4.625564 6.236001 4.770285 2.452552 23 C 5.091409 5.112153 2.804804 5.214094 6.554168 24 C 4.957893 5.563965 7.076570 5.360067 3.595841 25 C 5.686742 3.495985 4.290465 6.627010 6.184582 26 C 6.194404 6.714466 8.378523 6.636028 4.748973 27 C 5.233978 5.791954 7.081820 5.410633 4.130384 28 C 7.386266 7.832957 9.479924 7.714779 5.997410 29 C 6.598499 7.055429 8.351331 6.685472 5.518910 30 C 7.568435 7.989991 9.476288 7.744371 6.327921 31 C 8.945428 9.309614 10.775919 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587046 34 H 2.781359 1.089330 2.839845 4.260677 3.137707 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422258 2.762346 3.796262 3.771561 39 H 3.774078 3.895029 2.132919 3.656861 4.977995 40 H 5.167465 5.105775 3.433306 5.655368 6.482976 41 H 5.645317 5.738286 3.432396 5.414087 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647554 43 H 4.968836 5.511731 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093922 7.346990 7.024442 45 H 6.384032 6.906541 8.651698 6.939508 4.881946 46 H 4.577292 5.181772 6.231813 4.653681 3.718300 47 H 8.327267 8.741147 10.466007 8.688282 6.895609 48 H 7.057959 7.474656 8.593899 7.015675 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800901 4.352643 6.837763 4.569122 5.043399 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216259 25 C 4.952650 4.418291 7.270849 5.637831 5.159941 26 C 9.160855 9.208749 2.518006 10.530109 10.575912 27 C 8.135042 7.619918 2.489249 9.445295 8.997575 28 C 10.354923 10.202241 3.790253 11.718132 11.583959 29 C 9.456143 8.788650 3.771493 10.750172 10.157296 30 C 10.496201 10.022488 4.287725 11.826987 11.402488 31 C 11.842532 11.241084 5.720094 13.159601 12.612417 32 H 2.750737 3.857304 4.323177 3.978581 4.823993 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902041 4.139858 4.791177 4.181587 5.135329 35 H 4.588927 3.870991 4.121352 5.613338 5.026836 36 H 3.402004 3.024751 5.370347 4.186846 3.872567 37 H 4.571190 4.651744 4.315641 5.534680 5.600019 38 H 4.050797 2.940726 4.957541 5.114394 4.265028 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721618 4.830636 7.109792 4.414801 5.398652 43 H 7.612516 8.387924 2.218439 8.951152 9.636121 44 H 5.844306 4.979470 7.978426 6.428712 5.631609 45 H 9.289290 9.603523 2.749890 10.658828 10.943140 46 H 7.369385 6.657682 2.675478 8.636587 8.025447 47 H 11.288149 11.233565 4.665551 12.659240 12.613423 48 H 9.790291 8.865472 4.638583 11.031537 10.203244 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804308 2.546449 9.844818 0.000000 25 C 2.096058 7.722288 5.704813 7.931754 0.000000 26 C 8.866445 3.040589 11.151279 1.406466 9.065477 27 C 7.928726 3.785776 9.802044 1.406135 7.695597 28 C 9.885568 4.426587 12.256478 2.431518 9.867169 29 C 9.051152 4.970838 11.038165 2.431243 8.620530 30 C 9.976756 5.237713 12.213623 2.813532 9.671275 31 C 11.193333 6.646524 13.486264 4.245917 10.733943 32 H 4.986680 4.229908 4.847640 5.704626 6.082911 33 H 3.212806 3.871119 6.152573 4.633060 3.882065 34 H 2.658149 4.642354 5.125872 6.040116 4.151326 35 H 6.441963 4.883770 5.769505 4.927685 6.570756 36 H 6.205532 5.795621 4.359813 6.424046 6.645258 37 H 7.051432 4.633137 5.967353 5.385285 7.643519 38 H 3.709967 5.718066 5.167908 5.629194 3.182080 39 H 4.733811 7.337598 3.378697 7.476988 4.359051 40 H 5.075422 8.535149 2.164661 10.006483 6.379549 41 H 5.829382 9.484966 2.145790 9.896384 5.632467 42 H 1.080850 6.991690 5.196260 8.194220 3.154959 43 H 7.673279 1.079819 9.861363 2.953570 8.536803 44 H 3.140449 8.543301 6.307221 8.497089 1.081039 45 H 9.046894 2.744148 11.396698 2.166607 9.473563 46 H 7.308821 4.047835 8.896047 2.148702 6.968542 47 H 10.748559 5.087279 13.247582 3.414328 10.790003 48 H 9.353609 5.911641 11.188434 3.414062 8.691008 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733636 4.909793 6.823687 6.145399 7.008903 34 H 7.083204 6.476370 8.293751 7.780477 8.610064 35 H 6.262564 4.725533 7.206754 5.914069 7.064965 36 H 7.717625 6.398432 8.780443 7.641861 8.755378 37 H 6.541044 5.591897 7.645930 6.848158 7.787934 38 H 6.965587 5.254142 7.809374 6.323624 7.537070 39 H 8.870158 7.072745 9.756063 8.149014 9.442418 40 H 11.179346 10.263177 12.416465 11.595525 12.615825 41 H 11.280766 9.549396 12.217304 10.632506 11.929675 42 H 9.188337 8.482233 10.289091 9.661922 10.512511 43 H 2.932051 4.329677 4.271318 5.333233 5.317430 44 H 9.627894 8.110068 10.315992 8.910194 9.992701 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271139 0.000000 34 H 9.969288 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559515 1.776004 37 H 9.102763 2.483430 4.864426 4.903142 1.774367 38 H 8.700175 4.050710 2.602131 3.472969 3.491864 39 H 10.592183 4.314122 4.552821 4.598600 3.559433 40 H 13.975276 4.506072 6.160858 4.660335 6.484495 41 H 13.077555 5.801478 6.627302 6.136237 5.586594 42 H 11.776155 4.948298 3.598869 2.560377 6.873851 43 H 6.655947 5.164324 4.722177 5.433226 5.936488 44 H 10.955826 7.016598 4.777117 5.203772 7.172627 45 H 4.590951 6.867874 5.948272 7.113279 6.724870 46 H 4.608234 5.582587 4.415877 5.965836 3.871685 47 H 2.679506 8.980835 7.715765 9.136434 8.224866 48 H 2.681522 8.061400 6.627420 8.296560 6.131070 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164188 4.713445 2.454638 0.000000 40 H 4.993425 6.183434 6.090262 4.956631 0.000000 41 H 4.535135 6.302393 4.815646 2.503486 4.302640 42 H 6.467757 7.226498 4.536982 5.388224 4.703641 43 H 6.827654 5.588286 6.718535 8.400806 9.375078 44 H 7.335238 8.394378 3.709959 4.758053 7.205010 45 H 8.026161 6.748385 7.500508 9.376270 11.218921 46 H 5.569750 4.982406 4.337229 6.054040 9.507594 47 H 9.765327 8.558189 8.841835 10.813939 13.319398 48 H 7.888267 7.263599 6.398470 8.119460 11.935402 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531269 7.666845 0.000000 44 H 5.920345 4.170250 9.359239 0.000000 45 H 11.718162 9.246016 2.271323 10.118273 0.000000 46 H 8.531361 7.927015 4.798475 7.359563 4.300287 47 H 13.268181 11.104819 4.721838 11.245033 2.456556 48 H 10.575615 10.055106 6.354239 8.860033 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564356015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1280 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2510 995. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000207 -0.000000658 -0.000000560 2 9 0.000000125 -0.000000853 -0.000000216 3 9 -0.000000056 -0.000000106 -0.000000150 4 8 -0.000000006 0.000000378 0.000000173 5 7 -0.000000166 -0.000000370 0.000000846 6 7 -0.000000048 0.000000075 -0.000000330 7 7 -0.000000232 -0.000000038 0.000000999 8 7 -0.000000276 -0.000000533 0.000001370 9 7 -0.000000169 0.000001190 0.000000125 10 6 -0.000000095 -0.000000103 0.000000008 11 6 0.000000130 -0.000000168 -0.000000481 12 6 -0.000000032 -0.000000454 0.000000336 13 6 -0.000000050 -0.000000085 -0.000000032 14 6 0.000000144 0.000000259 -0.000000768 15 6 0.000000135 -0.000000357 -0.000000527 16 6 0.000000222 -0.000000405 -0.000000212 17 6 -0.000000014 0.000000292 0.000000112 18 6 0.000000208 -0.000000110 -0.000000287 19 6 0.000000022 -0.000000500 -0.000000154 20 6 0.000000036 0.000000332 -0.000000020 21 6 -0.000000132 -0.000000688 0.000000937 22 6 0.000000145 -0.000000688 -0.000000503 23 6 0.000000096 -0.000000079 -0.000000057 24 6 0.000000032 0.000000156 -0.000000306 25 6 -0.000000344 -0.000000021 0.000001358 26 6 0.000000076 -0.000000020 -0.000000325 27 6 0.000000008 0.000000584 -0.000000128 28 6 0.000000033 0.000000261 -0.000000251 29 6 -0.000000065 0.000000844 -0.000000007 30 6 -0.000000082 0.000000689 -0.000000076 31 6 -0.000000050 0.000000987 0.000000011 32 1 0.000000194 -0.000000442 -0.000000580 33 1 -0.000000048 -0.000000404 0.000000364 34 1 0.000000024 -0.000000752 0.000000219 35 1 0.000000106 0.000000537 -0.000000665 36 1 0.000000177 0.000000306 -0.000000802 37 1 0.000000249 0.000000165 -0.000001112 38 1 -0.000000162 0.000000357 0.000000436 39 1 -0.000000111 0.000000603 0.000000131 40 1 0.000000133 -0.000000789 -0.000000233 41 1 -0.000000084 0.000000604 0.000000074 42 1 -0.000000111 -0.000001003 0.000000894 43 1 0.000000212 -0.000000811 -0.000000540 44 1 -0.000000396 0.000000167 0.000001604 45 1 0.000000141 -0.000000365 -0.000000428 46 1 -0.000000051 0.000000705 -0.000000090 47 1 0.000000058 0.000000122 -0.000000259 48 1 -0.000000131 0.000001191 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001604 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000022 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 24 DE= -1.23D-11 DEPred=-1.81D-11 R= 6.77D-01 Trust test= 6.77D-01 RLast= 6.83D-05 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00108 0.00240 0.00300 0.00456 0.00584 Eigenvalues --- 0.00648 0.00955 0.01251 0.01314 0.01448 Eigenvalues --- 0.01745 0.01839 0.01915 0.01994 0.02009 Eigenvalues --- 0.02018 0.02082 0.02091 0.02108 0.02120 Eigenvalues --- 0.02129 0.02135 0.02147 0.02162 0.02170 Eigenvalues --- 0.02192 0.02200 0.02227 0.02235 0.02248 Eigenvalues --- 0.02390 0.02445 0.02659 0.02853 0.03805 Eigenvalues --- 0.04746 0.04875 0.05188 0.05527 0.05617 Eigenvalues --- 0.05624 0.05809 0.05965 0.06404 0.07246 Eigenvalues --- 0.07784 0.08086 0.08300 0.09419 0.12435 Eigenvalues --- 0.14702 0.15124 0.15348 0.15977 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16006 0.16008 Eigenvalues --- 0.16029 0.16090 0.16134 0.16422 0.17367 Eigenvalues --- 0.17993 0.18674 0.19981 0.21251 0.21954 Eigenvalues --- 0.22434 0.22689 0.23048 0.23942 0.24100 Eigenvalues --- 0.24173 0.24425 0.24713 0.24989 0.24998 Eigenvalues --- 0.25151 0.25551 0.25759 0.25935 0.26489 Eigenvalues --- 0.26700 0.27264 0.28454 0.29216 0.30633 Eigenvalues --- 0.31406 0.31804 0.32797 0.34187 0.34433 Eigenvalues --- 0.34538 0.34615 0.34669 0.34837 0.35148 Eigenvalues --- 0.35230 0.35429 0.35460 0.35519 0.35536 Eigenvalues --- 0.35624 0.35655 0.35680 0.35938 0.36093 Eigenvalues --- 0.36158 0.40854 0.41111 0.41344 0.41923 Eigenvalues --- 0.42533 0.42930 0.43871 0.44428 0.45416 Eigenvalues --- 0.45543 0.46117 0.46636 0.46923 0.47116 Eigenvalues --- 0.47372 0.47943 0.48504 0.49341 0.50771 Eigenvalues --- 0.51550 0.53009 0.53609 0.54704 0.59396 Eigenvalues --- 0.62611 0.63958 1.25662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.33856193D-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: 0.77721 0.22279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 -0.00000 0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 -0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 -0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 -0.00000 0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 0.00000 2.45321 R11 2.61599 0.00000 -0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 -0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 -0.00000 0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 -0.00000 0.00000 -0.00000 2.06672 R22 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 -0.00000 0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 -0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 -0.00000 0.00000 -0.00000 2.06616 R29 2.62212 0.00000 -0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 -0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 -0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 -0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 -0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 -0.00000 0.00000 -0.00000 2.04251 R39 2.04056 0.00000 -0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 -0.00000 0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 -0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 -0.00000 0.00000 0.00000 2.04943 R49 2.65501 -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 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.024450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801149 2.573667 2 9 0 -3.571808 -1.088433 1.762075 3 9 0 -7.055756 -1.114352 -1.388146 4 8 0 -0.881493 0.248941 -1.298832 5 7 0 -2.097695 2.061158 0.693429 6 7 0 1.545450 -1.031312 0.247032 7 7 0 -1.780919 2.763222 -0.430094 8 7 0 -3.429267 3.811263 0.714025 9 7 0 8.644190 1.043176 -1.642079 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588491 0.252274 12 6 0 -1.417774 0.807713 0.993750 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813846 -2.555118 -0.943454 15 6 0 0.473756 -1.417740 0.869464 16 6 0 -3.985248 -0.883653 0.479318 17 6 0 -3.549058 -0.283560 -1.777165 18 6 0 2.657254 -1.002421 1.071296 19 6 0 -5.327665 -1.107730 0.209040 20 6 0 -4.888879 -0.495669 -2.100925 21 6 0 -3.082337 2.703243 1.354397 22 6 0 2.414601 -1.387444 2.368536 23 6 0 -5.757331 -0.904315 -1.097020 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610167 3.797928 -0.369603 26 6 0 5.138491 -0.616812 1.258703 27 6 0 4.007939 -0.103731 -0.816657 28 6 0 6.344638 -0.202524 0.711597 29 6 0 5.210077 0.312412 -1.373794 30 6 0 6.390327 0.267281 -0.612927 31 6 0 7.633468 0.695272 -1.181393 32 1 0 -1.542249 -2.027669 1.017399 33 1 0 -0.355614 1.018408 1.134291 34 1 0 -1.835898 0.425655 1.924257 35 1 0 -0.157223 -2.147937 -1.712956 36 1 0 -1.803881 -2.721145 -1.375107 37 1 0 -0.415028 -3.519415 -0.617072 38 1 0 -1.049490 1.210157 -1.366280 39 1 0 -2.849503 0.027231 -2.543516 40 1 0 -6.008121 -1.427821 0.988359 41 1 0 -5.258938 -0.349812 -3.109119 42 1 0 -3.501923 2.336901 2.280668 43 1 0 3.102667 -1.446915 3.198619 44 1 0 -2.616094 4.564912 -1.131408 45 1 0 5.127377 -0.983358 2.279609 46 1 0 3.094386 -0.069987 -1.398049 47 1 0 7.254716 -0.241931 1.300129 48 1 0 5.242804 0.674029 -2.395820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154887 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337129 8.755652 3.149411 4.799494 7 N 6.022557 4.779972 6.616445 2.808074 1.362184 8 N 7.241515 5.012559 6.467784 4.820050 2.199176 9 N 9.388879 12.859340 15.849534 9.564897 11.039881 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742961 2.970784 6.415186 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504370 17 C 6.303253 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267837 10.020177 4.439159 5.669024 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039659 3.844813 6.154969 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195341 5.921119 23 C 7.526503 3.603448 1.347137 5.014432 5.039114 24 C 4.000754 7.643280 11.181129 5.223399 6.599256 25 C 7.163515 5.417133 6.703073 4.055501 2.099770 26 C 4.730119 8.737569 12.488115 6.597781 7.736501 27 C 4.997736 8.066726 11.124447 4.925790 6.651757 28 C 6.107512 10.011206 13.594518 7.514161 8.740571 29 C 6.318623 9.429610 12.348544 6.092362 7.793270 30 C 6.798876 10.330669 13.539093 7.304120 8.773317 31 C 8.227312 11.721938 14.801716 8.527459 10.003807 32 H 2.781433 2.357078 6.084370 3.314283 4.139079 33 H 3.353845 3.895741 7.470158 2.605516 2.077626 34 H 3.475205 2.309145 6.371072 3.366068 2.063576 35 H 4.395668 4.985758 6.983091 2.537930 5.222317 36 H 4.792828 3.953888 5.492190 3.110953 5.218773 37 H 3.807224 4.640611 7.104798 3.857835 5.974242 38 H 5.275996 4.629494 6.440424 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616023 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941739 3.465074 6.164501 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243117 6.754725 44 H 8.099238 6.422301 7.213221 4.654512 3.141266 45 H 4.460954 8.715200 12.723928 7.101431 7.999170 46 H 4.925315 7.447266 10.203734 3.989884 5.989472 47 H 6.807331 10.869387 14.586897 8.555317 9.650902 48 H 7.140770 9.904128 12.468693 6.236272 8.083967 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958191 2.263724 0.000000 9 N 7.633109 10.635336 12.608802 0.000000 10 C 3.240262 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566552 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457983 11.854983 1.542537 14 C 3.050495 5.429872 7.079440 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733543 12.950510 2.585603 17 C 5.532677 3.771445 4.794576 12.265960 2.559821 18 C 1.384325 6.010958 7.768200 6.884059 4.467456 19 C 6.873644 5.288872 5.296736 14.257130 3.879799 20 C 6.870255 4.803276 5.348277 13.628006 3.857593 21 C 6.048930 2.209455 1.325951 12.216633 3.628888 22 C 2.320137 6.531672 7.994670 7.797482 4.856443 23 C 7.426520 5.450456 5.562053 14.542820 4.347263 24 C 2.461847 6.697404 8.586076 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656260 4.163058 26 C 3.755694 7.883838 9.659762 4.843555 6.864715 27 C 2.838255 6.471455 8.542962 4.846807 5.615129 28 C 4.892333 8.724895 10.565970 3.518451 7.959422 29 C 4.226366 7.468003 9.551922 3.521239 6.906408 30 C 5.089077 8.545900 10.523547 2.596356 7.985696 31 C 6.487330 9.668069 11.648439 1.163970 9.303086 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933023 2.742839 4.174207 9.418350 2.165306 34 H 4.045905 3.318163 3.932662 11.087485 2.198709 35 H 2.826216 5.329315 7.218626 9.362323 2.845344 36 H 4.087161 5.565236 7.048312 11.108716 2.785482 37 H 3.283413 6.432118 8.037182 10.194964 3.518417 38 H 3.789547 1.955363 4.093502 9.699040 1.947386 39 H 5.312559 3.618573 5.026589 11.573665 2.720136 40 H 7.600212 6.119320 5.845831 15.090237 4.741281 41 H 7.617603 5.381893 5.939585 14.049540 4.727916 42 H 6.399727 3.239110 2.152532 12.829253 4.032850 43 H 3.362963 7.398798 8.745730 7.767971 5.879042 44 H 7.108886 2.106050 2.152872 11.809209 5.000804 45 H 4.118723 8.312876 9.932553 5.643975 7.164555 46 H 2.455533 5.721242 7.879278 5.665598 4.826104 47 H 5.858998 9.678188 11.442002 3.498389 8.941530 48 H 4.854203 7.586929 9.732327 3.503402 7.224491 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847114 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554167 24 C 4.957893 5.563964 7.076570 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184582 26 C 6.194404 6.714468 8.378523 6.636026 4.748973 27 C 5.233978 5.791948 7.081818 5.410637 4.130384 28 C 7.386266 7.832958 9.479925 7.714777 5.997410 29 C 6.598499 7.055424 8.351329 6.685475 5.518911 30 C 7.568435 7.989989 9.476287 7.744372 6.327922 31 C 8.945428 9.309612 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587046 34 H 2.781358 1.089330 2.839845 4.260676 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771561 39 H 3.774078 3.895029 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511731 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024442 45 H 6.384031 6.906546 8.651699 6.939503 4.881945 46 H 4.577293 5.181762 6.231810 4.653688 3.718301 47 H 8.327267 8.741150 10.466008 8.688279 6.895608 48 H 7.057959 7.474648 8.593896 7.015680 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866498 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800899 4.352643 6.837762 4.569120 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844907 1.474387 9.298040 9.216259 25 C 4.952647 4.418291 7.270849 5.637828 5.159940 26 C 9.160855 9.208749 2.518006 10.530109 10.575912 27 C 8.135040 7.619916 2.489249 9.445293 8.997574 28 C 10.354924 10.202241 3.790253 11.718132 11.583960 29 C 9.456141 8.788649 3.771493 10.750171 10.157295 30 C 10.496200 10.022487 4.287725 11.826987 11.402488 31 C 11.842531 11.241083 5.720094 13.159600 12.612417 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628373 5.486150 5.771442 34 H 2.902041 4.139859 4.791174 4.181588 5.135331 35 H 4.588928 3.870990 4.121352 5.613338 5.026835 36 H 3.402005 3.024750 5.370347 4.186846 3.872566 37 H 4.571191 4.651744 4.315641 5.534680 5.600018 38 H 4.050796 2.940725 4.957542 5.114393 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109790 4.414800 5.398653 43 H 7.612516 8.387924 2.218439 8.951152 9.636121 44 H 5.844303 4.979469 7.978427 6.428708 5.631607 45 H 9.289292 9.603524 2.749890 10.658829 10.943140 46 H 7.369382 6.657680 2.675478 8.636584 8.025445 47 H 11.288150 11.233566 4.665551 12.659241 12.613423 48 H 9.790288 8.865469 4.638583 11.031535 10.203243 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804306 2.546449 9.844817 0.000000 25 C 2.096058 7.722290 5.704811 7.931755 0.000000 26 C 8.866449 3.040589 11.151279 1.406466 9.065484 27 C 7.928719 3.785776 9.802042 1.406135 7.695591 28 C 9.885572 4.426587 12.256478 2.431518 9.867175 29 C 9.051145 4.970838 11.038164 2.431243 8.620524 30 C 9.976754 5.237712 12.213622 2.813532 9.671275 31 C 11.193331 6.646524 13.486263 4.245917 10.733943 32 H 4.986678 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871121 6.152573 4.633059 3.882065 34 H 2.658149 4.642354 5.125873 6.040114 4.151326 35 H 6.441963 4.883770 5.769504 4.927686 6.570756 36 H 6.205532 5.795620 4.359813 6.424046 6.645257 37 H 7.051432 4.633136 5.967353 5.385286 7.643519 38 H 3.709967 5.718068 5.167907 5.629195 3.182080 39 H 4.733812 7.337599 3.378697 7.476988 4.359052 40 H 5.075420 8.535149 2.164661 10.006482 6.379546 41 H 5.829384 9.484966 2.145790 9.896384 5.632466 42 H 1.080850 6.991690 5.196260 8.194218 3.154959 43 H 7.673280 1.079819 9.861363 2.953570 8.536805 44 H 3.140449 8.543304 6.307218 8.497090 1.081039 45 H 9.046903 2.744148 11.396699 2.166607 9.473574 46 H 7.308808 4.047834 8.896045 2.148702 6.968529 47 H 10.748565 5.087279 13.247582 3.414328 10.790013 48 H 9.353598 5.911641 11.188432 3.414062 8.690998 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733639 4.909786 6.823689 6.145392 7.008901 34 H 7.083205 6.476364 8.293752 7.780471 8.610061 35 H 6.262563 4.725538 7.206753 5.914073 7.064967 36 H 7.717623 6.398436 8.780441 7.641864 8.755379 37 H 6.541040 5.591902 7.645927 6.848163 7.787935 38 H 6.965591 5.254138 7.809377 6.323621 7.537070 39 H 8.870158 7.072744 9.756064 8.149013 9.442418 40 H 11.179346 10.263175 12.416465 11.595523 12.615824 41 H 11.280766 9.549395 12.217305 10.632505 11.929675 42 H 9.188340 8.482225 10.289093 9.661915 10.512509 43 H 2.932051 4.329677 4.271319 5.333232 5.317429 44 H 9.627901 8.110062 10.315999 8.910189 9.992701 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271139 0.000000 34 H 9.969285 2.631999 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559515 1.776004 37 H 9.102765 2.483430 4.864426 4.903142 1.774367 38 H 8.700175 4.050710 2.602132 3.472969 3.491865 39 H 10.592183 4.314122 4.552821 4.598601 3.559432 40 H 13.975275 4.506071 6.160858 4.660336 6.484495 41 H 13.077555 5.801477 6.627303 6.136239 5.586592 42 H 11.776152 4.948297 3.598870 2.560377 6.873851 43 H 6.655947 5.164324 4.722179 5.433225 5.936488 44 H 10.955827 7.016597 4.777117 5.203772 7.172627 45 H 4.590951 6.867873 5.948279 7.113283 6.724866 46 H 4.608234 5.582588 4.415865 5.965826 3.871693 47 H 2.679506 8.980834 7.715769 9.136436 8.224863 48 H 2.681522 8.061400 6.627411 8.296552 6.131076 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164187 4.713444 2.454638 0.000000 40 H 4.993425 6.183435 6.090261 4.956631 0.000000 41 H 4.535133 6.302392 4.815646 2.503486 4.302640 42 H 6.467756 7.226497 4.536983 5.388226 4.703639 43 H 6.827653 5.588285 6.718537 8.400806 9.375077 44 H 7.335237 8.394378 3.709959 4.758054 7.205006 45 H 8.026157 6.748377 7.500514 9.376271 11.218922 46 H 5.569757 4.982416 4.337221 6.054037 9.507592 47 H 9.765325 8.558185 8.841840 10.813940 13.319399 48 H 7.888272 7.263607 6.398464 8.119458 11.935400 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666845 0.000000 44 H 5.920344 4.170250 9.359242 0.000000 45 H 11.718162 9.246024 2.271325 10.118285 0.000000 46 H 8.531359 7.927003 4.798474 7.359550 4.300287 47 H 13.268181 11.104825 4.721839 11.245044 2.456556 48 H 10.575614 10.055095 6.354238 8.860022 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566176536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1627 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000382 -0.000001019 -0.000000875 2 9 0.000000086 -0.000000848 -0.000000230 3 9 -0.000000234 -0.000000133 -0.000000179 4 8 -0.000000059 0.000000374 0.000000180 5 7 -0.000000364 -0.000000398 0.000001061 6 7 -0.000000137 -0.000000158 -0.000000538 7 7 -0.000000073 -0.000000136 0.000000979 8 7 -0.000000169 -0.000000658 0.000001395 9 7 -0.000000230 0.000001170 0.000000149 10 6 -0.000000202 -0.000000141 -0.000000002 11 6 0.000000179 -0.000000095 -0.000000400 12 6 -0.000000004 -0.000000436 0.000000313 13 6 -0.000000228 -0.000000101 -0.000000228 14 6 0.000000126 0.000000262 -0.000000748 15 6 -0.000000168 -0.000000030 -0.000000265 16 6 0.000000492 -0.000000346 -0.000000351 17 6 0.000000123 0.000000273 0.000000388 18 6 0.000000457 -0.000000242 -0.000000097 19 6 0.000000047 -0.000000533 0.000000028 20 6 0.000000191 0.000000379 -0.000000081 21 6 -0.000000034 -0.000000664 0.000000815 22 6 -0.000000019 -0.000000407 -0.000000345 23 6 0.000000128 -0.000000056 -0.000000142 24 6 -0.000000025 0.000000138 -0.000000429 25 6 -0.000000576 0.000000175 0.000001416 26 6 0.000000095 -0.000000018 -0.000000247 27 6 0.000000038 0.000000590 -0.000000171 28 6 0.000000070 0.000000257 -0.000000165 29 6 -0.000000161 0.000000826 -0.000000034 30 6 -0.000000174 0.000000674 -0.000000103 31 6 0.000000190 0.000001065 -0.000000085 32 1 0.000000251 -0.000000437 -0.000000643 33 1 -0.000000076 -0.000000380 0.000000372 34 1 0.000000044 -0.000000712 0.000000162 35 1 0.000000107 0.000000536 -0.000000673 36 1 0.000000213 0.000000315 -0.000000791 37 1 0.000000250 0.000000157 -0.000001121 38 1 -0.000000132 0.000000323 0.000000445 39 1 -0.000000171 0.000000586 0.000000165 40 1 0.000000081 -0.000000808 -0.000000212 41 1 -0.000000121 0.000000603 0.000000066 42 1 -0.000000081 -0.000000979 0.000000823 43 1 0.000000221 -0.000000771 -0.000000546 44 1 -0.000000371 0.000000155 0.000001587 45 1 0.000000135 -0.000000351 -0.000000391 46 1 -0.000000067 0.000000679 -0.000000107 47 1 0.000000085 0.000000146 -0.000000239 48 1 -0.000000116 0.000001172 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001587 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000070 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 25 DE= -5.00D-12 DEPred=-2.02D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 1.92D-05 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00107 0.00240 0.00313 0.00477 0.00558 Eigenvalues --- 0.00658 0.00953 0.01226 0.01325 0.01450 Eigenvalues --- 0.01744 0.01834 0.01915 0.01993 0.02017 Eigenvalues --- 0.02026 0.02082 0.02089 0.02113 0.02120 Eigenvalues --- 0.02130 0.02135 0.02150 0.02162 0.02171 Eigenvalues --- 0.02192 0.02201 0.02227 0.02234 0.02247 Eigenvalues --- 0.02382 0.02445 0.02656 0.02857 0.03805 Eigenvalues --- 0.04747 0.04870 0.05194 0.05527 0.05621 Eigenvalues --- 0.05624 0.05810 0.05953 0.06410 0.07222 Eigenvalues --- 0.07736 0.08091 0.08274 0.09427 0.12362 Eigenvalues --- 0.14595 0.15063 0.15275 0.15977 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16009 Eigenvalues --- 0.16018 0.16094 0.16129 0.16434 0.17356 Eigenvalues --- 0.17987 0.18626 0.19865 0.20851 0.21948 Eigenvalues --- 0.22431 0.22691 0.23025 0.23913 0.24060 Eigenvalues --- 0.24184 0.24424 0.24748 0.24985 0.25018 Eigenvalues --- 0.25187 0.25502 0.25760 0.25919 0.26480 Eigenvalues --- 0.26775 0.27285 0.28437 0.29255 0.30630 Eigenvalues --- 0.31345 0.31797 0.32681 0.34015 0.34433 Eigenvalues --- 0.34540 0.34632 0.34673 0.34830 0.35151 Eigenvalues --- 0.35231 0.35423 0.35460 0.35512 0.35533 Eigenvalues --- 0.35628 0.35662 0.35692 0.35920 0.36098 Eigenvalues --- 0.36126 0.40946 0.41184 0.41225 0.41878 Eigenvalues --- 0.42490 0.42976 0.43805 0.44450 0.45394 Eigenvalues --- 0.45617 0.46105 0.46723 0.46840 0.47123 Eigenvalues --- 0.47310 0.47986 0.48512 0.49413 0.51031 Eigenvalues --- 0.51578 0.53080 0.53904 0.54697 0.59281 Eigenvalues --- 0.62555 0.63960 1.25691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.93457924D-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= 1.07305982D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34255 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62651 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65784 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 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2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 -0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09655 A83 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00001 0.00001 0.00625 D2 3.11634 0.00000 0.00000 0.00001 0.00001 3.11635 D3 -0.00389 -0.00000 0.00000 -0.00001 -0.00001 -0.00390 D4 3.13391 -0.00000 0.00000 0.00000 0.00000 3.13392 D5 -2.78352 0.00000 0.00000 -0.00000 -0.00000 -2.78353 D6 -0.70596 -0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 -0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.946231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801173 2.573652 2 9 0 -3.571805 -1.088441 1.762069 3 9 0 -7.055759 -1.114338 -1.388147 4 8 0 -0.881494 0.248950 -1.298832 5 7 0 -2.097694 2.061153 0.693445 6 7 0 1.545450 -1.031315 0.247024 7 7 0 -1.780923 2.763226 -0.430074 8 7 0 -3.429268 3.811257 0.714059 9 7 0 8.644195 1.043165 -1.642080 10 6 0 -1.567085 -0.226784 -0.158144 11 6 0 -0.895876 -1.588492 0.252262 12 6 0 -1.417771 0.807708 0.993754 13 6 0 -3.056457 -0.467849 -0.479201 14 6 0 -0.813846 -2.555111 -0.943472 15 6 0 0.473756 -1.417747 0.869454 16 6 0 -3.985247 -0.883653 0.479314 17 6 0 -3.549060 -0.283547 -1.777166 18 6 0 2.657253 -1.002425 1.071290 19 6 0 -5.327664 -1.107728 0.209037 20 6 0 -4.888881 -0.495653 -2.100925 21 6 0 -3.082333 2.703232 1.354421 22 6 0 2.414598 -1.387454 2.368528 23 6 0 -5.757332 -0.904304 -1.097022 24 6 0 3.950184 -0.573005 0.507600 25 6 0 -2.610173 3.797930 -0.369573 26 6 0 5.138475 -0.616731 1.258730 27 6 0 4.007955 -0.103811 -0.816687 28 6 0 6.344624 -0.202447 0.711624 29 6 0 5.210095 0.312329 -1.373824 30 6 0 6.390329 0.267276 -0.612928 31 6 0 7.633472 0.695263 -1.181394 32 1 0 -1.542250 -2.027674 1.017383 33 1 0 -0.355611 1.018402 1.134293 34 1 0 -1.835890 0.425643 1.924260 35 1 0 -0.157223 -2.147926 -1.712972 36 1 0 -1.803881 -2.721135 -1.375127 37 1 0 -0.415029 -3.519410 -0.617096 38 1 0 -1.049494 1.210166 -1.366276 39 1 0 -2.849506 0.027249 -2.543516 40 1 0 -6.008121 -1.427823 0.988355 41 1 0 -5.258941 -0.349788 -3.109118 42 1 0 -3.501915 2.336884 2.280691 43 1 0 3.102663 -1.446935 3.198611 44 1 0 -2.616104 4.564920 -1.131372 45 1 0 5.127349 -0.983207 2.279662 46 1 0 3.094414 -0.070127 -1.398101 47 1 0 7.254689 -0.241789 1.300179 48 1 0 5.242834 0.673882 -2.395872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782199 4.697070 0.000000 4 O 4.676226 4.288999 6.323613 0.000000 5 N 5.154890 3.637981 6.244932 2.955062 0.000000 6 N 2.575968 5.337128 8.755654 3.149414 4.799495 7 N 6.022563 4.779968 6.616441 2.808077 1.362184 8 N 7.241517 5.012552 6.467780 4.820053 2.199176 9 N 9.388880 12.859340 15.849537 9.564901 11.039889 10 C 3.913958 2.906643 5.694401 1.413339 2.498281 11 C 2.854685 3.112904 6.392176 2.404640 3.867676 12 C 3.742963 2.970783 6.415187 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923025 4.132483 6.421451 2.827299 5.063365 15 C 1.768804 4.155932 7.866537 3.052219 4.329674 16 C 5.260095 1.363207 3.601203 3.752050 3.504368 17 C 6.303253 3.629677 3.624705 2.761931 3.702431 18 C 2.554503 6.267834 10.020177 4.439161 5.669021 19 C 6.559976 2.344210 2.353158 4.886990 4.550733 20 C 7.441397 4.124174 2.363510 4.154147 4.704943 21 C 6.039659 3.844808 6.154968 4.231661 1.348581 22 C 1.725638 6.024469 10.191901 5.195342 5.921113 23 C 7.526502 3.603448 1.347137 5.014431 5.039113 24 C 4.000754 7.643278 11.181130 5.223401 6.599254 25 C 7.163520 5.417127 6.703067 4.055504 2.099770 26 C 4.730119 8.737554 12.488111 6.597769 7.736457 27 C 4.997737 8.066737 11.124455 4.925811 6.651806 28 C 6.107512 10.011193 13.594515 7.514151 8.740534 29 C 6.318624 9.429621 12.348552 6.092380 7.793315 30 C 6.798877 10.330668 13.539095 7.304123 8.773320 31 C 8.227314 11.721937 14.801719 8.527463 10.003812 32 H 2.781432 2.357077 6.084368 3.314282 4.139078 33 H 3.353852 3.895741 7.470158 2.605515 2.077626 34 H 3.475204 2.309146 6.371075 3.366068 2.063575 35 H 4.395665 4.985759 6.983095 2.537931 5.222319 36 H 4.792825 3.953890 5.492193 3.110952 5.218774 37 H 3.807219 4.640612 7.104800 3.857835 5.974242 38 H 5.276001 4.629492 6.440420 0.978115 2.462794 39 H 6.519096 4.506056 4.508953 2.339115 3.896139 40 H 6.953441 2.578652 2.616023 5.858762 5.248939 41 H 8.398245 5.207735 2.602851 4.774690 5.501419 42 H 5.941736 3.465069 6.164504 4.902965 2.137105 43 H 2.458084 6.836717 11.150897 6.243119 6.754721 44 H 8.099243 6.422294 7.213212 4.654515 3.141266 45 H 4.460955 8.715175 12.723920 7.101410 7.999092 46 H 4.925316 7.447290 10.203749 3.989926 5.989567 47 H 6.807332 10.869367 14.586890 8.555300 9.650842 48 H 7.140771 9.904147 12.468706 6.236301 8.084043 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635349 12.608816 0.000000 10 C 3.240263 3.009955 4.531472 10.396397 0.000000 11 C 2.504106 4.492921 5.982359 10.076065 1.572642 12 C 3.566552 2.446062 3.625694 10.404144 1.555421 13 C 4.692808 3.474082 4.457982 11.854986 1.542536 14 C 3.050494 5.429874 7.079441 10.143480 2.570062 15 C 1.298182 4.924721 6.526884 8.894940 2.576699 16 C 5.537543 4.357265 4.733539 12.950511 2.585602 17 C 5.532679 3.771444 4.794576 12.265964 2.559820 18 C 1.384325 6.010959 7.768197 6.884060 4.467455 19 C 6.873644 5.288867 5.296731 14.257132 3.879799 20 C 6.870256 4.803274 5.348277 13.628010 3.857593 21 C 6.048930 2.209455 1.325951 12.216640 3.628888 22 C 2.320137 6.531670 7.994663 7.797484 4.856442 23 C 7.426522 5.450452 5.562050 14.542823 4.347263 24 C 2.461847 6.697406 8.586075 5.409886 5.568064 25 C 6.400860 1.327376 1.358438 11.656277 4.163059 26 C 3.755697 7.883796 9.659709 4.843555 6.864702 27 C 2.838252 6.471513 8.543022 4.846807 5.615147 28 C 4.892335 8.724861 10.565926 3.518451 7.959411 29 C 4.226363 7.468058 9.551981 3.521239 6.906423 30 C 5.089077 8.545909 10.523554 2.596356 7.985697 31 C 6.487331 9.668080 11.648449 1.163970 9.303088 32 H 3.334677 5.010471 6.143774 10.966606 2.150741 33 H 2.933022 2.742840 4.174207 9.418352 2.165306 34 H 4.045901 3.318163 3.932661 11.087484 2.198709 35 H 2.826216 5.329319 7.218630 9.362320 2.845345 36 H 4.087161 5.565237 7.048313 11.108713 2.785482 37 H 3.283413 6.432120 8.037182 10.194960 3.518417 38 H 3.789553 1.955366 4.093506 9.699049 1.947386 39 H 5.312562 3.618574 5.026592 11.573669 2.720135 40 H 7.600212 6.119316 5.845825 15.090239 4.741281 41 H 7.617605 5.381890 5.939585 14.049545 4.727915 42 H 6.399724 3.239109 2.152531 12.829257 4.032850 43 H 3.362963 7.398799 8.745725 7.767977 5.879041 44 H 7.108893 2.106050 2.152872 11.809230 5.000804 45 H 4.118730 8.312801 9.932457 5.643974 7.164532 46 H 2.455526 5.721353 7.879390 5.665598 4.826138 47 H 5.859002 9.678129 11.441926 3.498388 8.941512 48 H 4.854199 7.587021 9.732427 3.503402 7.224515 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927610 3.098631 0.000000 15 C 1.511943 2.923349 3.896611 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856926 4.507790 17 C 3.586201 3.662134 1.400477 3.651910 4.947125 18 C 3.693103 4.459643 5.944432 4.303328 2.231791 19 C 4.457998 4.424018 2.457946 4.878294 5.847113 20 C 4.761919 4.829533 2.447149 4.710306 6.199297 21 C 4.941078 2.548306 3.663140 6.170618 5.464744 22 C 3.934239 4.625558 6.235999 4.770286 2.452552 23 C 5.091408 5.112154 2.804804 5.214096 6.554167 24 C 4.957894 5.563960 7.076570 5.360069 3.595842 25 C 5.686742 3.495985 4.290461 6.627012 6.184584 26 C 6.194408 6.714432 8.378513 6.636049 4.748976 27 C 5.233975 5.791983 7.081831 5.410612 4.130383 28 C 7.386269 7.832929 9.479916 7.714795 5.997412 29 C 6.598496 7.055454 8.351341 6.685453 5.518910 30 C 7.568435 7.989989 9.476289 7.744370 6.327922 31 C 8.945428 9.309614 10.775921 9.054210 7.741597 32 H 1.093659 2.838211 2.639250 2.157247 2.111438 33 H 2.804597 1.091937 3.479493 4.158977 2.587046 34 H 2.781356 1.089329 2.839848 4.260676 3.137700 35 H 2.172721 4.201323 3.570771 1.090451 2.756849 36 H 2.180768 4.267717 2.729272 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422260 2.762342 3.796262 3.771565 39 H 3.774077 3.895030 2.132919 3.656862 4.977996 40 H 5.167465 5.105775 3.433306 5.655371 6.482974 41 H 5.645316 5.738288 3.432395 5.414087 7.059276 42 H 5.129770 2.887602 3.960046 6.446128 5.647548 43 H 4.968836 5.511727 7.240143 5.807233 3.512404 44 H 6.537439 4.479822 5.093917 7.346991 7.024445 45 H 6.384040 6.906485 8.651682 6.939545 4.881951 46 H 4.577286 5.181832 6.231835 4.653637 3.718297 47 H 8.327272 8.741104 10.465994 8.688308 6.895612 48 H 7.057954 7.474699 8.593916 7.015643 6.146655 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669884 6.866499 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201458 2.429628 0.000000 21 C 3.800896 4.352645 6.837756 4.569117 5.043401 22 C 6.691858 7.346469 1.374757 8.042653 8.608840 23 C 2.371823 2.392572 8.690020 1.389887 1.388893 24 C 7.941560 7.844909 1.474388 9.298039 9.216261 25 C 4.952641 4.418289 7.270851 5.637821 5.159936 26 C 9.160844 9.208743 2.518007 10.530100 10.575908 27 C 8.135051 7.619928 2.489249 9.445303 8.997584 28 C 10.354914 10.202236 3.790254 11.718124 11.583956 29 C 9.456152 8.788660 3.771493 10.750180 10.157304 30 C 10.496200 10.022490 4.287726 11.826987 11.402490 31 C 11.842532 11.241086 5.720095 13.159602 12.612420 32 H 2.750735 3.857301 4.323177 3.978579 4.823990 33 H 4.149828 4.513289 3.628369 5.486150 5.771442 34 H 2.902044 4.139861 4.791166 4.181590 5.135333 35 H 4.588930 3.870993 4.121354 5.613341 5.026839 36 H 3.402007 3.024751 5.370348 4.186849 3.872568 37 H 4.571192 4.651744 4.315644 5.534681 5.600019 38 H 4.050794 2.940721 4.957546 5.114390 4.265023 39 H 3.355168 1.083172 6.667192 3.873756 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721616 4.830640 7.109781 4.414800 5.398657 43 H 7.612512 8.387923 2.218440 8.951147 9.636120 44 H 5.844297 4.979466 7.978430 6.428700 5.631602 45 H 9.289273 9.603512 2.749892 10.658813 10.943132 46 H 7.369404 6.657701 2.675478 8.636603 8.025462 47 H 11.288135 11.233557 4.665552 12.659228 12.613416 48 H 9.790306 8.865487 4.638583 11.031551 10.203257 21 22 23 24 25 21 C 0.000000 22 C 6.926643 0.000000 23 C 5.116592 8.889540 0.000000 24 C 7.804302 2.546450 9.844818 0.000000 25 C 2.096057 7.722288 5.704805 7.931758 0.000000 26 C 8.866398 3.040588 11.151273 1.406466 9.065437 27 C 7.928770 3.785779 9.802052 1.406135 7.695655 28 C 9.885529 4.426588 12.256473 2.431518 9.867136 29 C 9.051193 4.970842 11.038173 2.431244 8.620587 30 C 9.976757 5.237715 12.213625 2.813532 9.671286 31 C 11.193336 6.646526 13.486266 4.245917 10.733957 32 H 4.986675 4.229908 4.847637 5.704627 6.082908 33 H 3.212807 3.871116 6.152573 4.633054 3.882066 34 H 2.658148 4.642343 5.125876 6.040106 4.151326 35 H 6.441965 4.883771 5.769508 4.927687 6.570760 36 H 6.205533 5.795621 4.359816 6.424048 6.645258 37 H 7.051431 4.633139 5.967354 5.385288 7.643520 38 H 3.709970 5.718070 5.167903 5.629199 3.182084 39 H 4.733815 7.337599 3.378697 7.476991 4.359053 40 H 5.075416 8.535145 2.164662 10.006481 6.379538 41 H 5.829386 9.484965 2.145790 9.896386 5.632464 42 H 1.080850 6.991676 5.196263 8.194210 3.154959 43 H 7.673272 1.079819 9.861360 2.953572 8.536805 44 H 3.140449 8.543303 6.307210 8.497096 1.081039 45 H 9.046811 2.744145 11.396689 2.166608 9.473487 46 H 7.308906 4.047838 8.896062 2.148702 6.968648 47 H 10.748494 5.087278 13.247574 3.414329 10.789945 48 H 9.353682 5.911645 11.188447 3.414062 8.691103 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832356 6.153847 8.101093 7.535757 8.417275 33 H 5.733596 4.909826 6.823654 6.145426 7.008900 34 H 7.083167 6.476391 8.293720 7.780495 8.610058 35 H 6.262586 4.725509 7.206772 5.914048 7.064965 36 H 7.717644 6.398412 8.780458 7.641843 8.755377 37 H 6.541076 5.591864 7.645956 6.848130 7.787933 38 H 6.965571 5.254177 7.809361 6.323655 7.537078 39 H 8.870154 7.072757 9.756061 8.149025 9.442422 40 H 11.179337 10.263185 12.416458 11.595532 12.615824 41 H 11.280764 9.549404 12.217303 10.632514 11.929678 42 H 9.188286 8.482270 10.289047 9.661957 10.512507 43 H 2.932048 4.329683 4.271319 5.333239 5.317434 44 H 9.627856 8.110132 10.315961 8.910258 9.992716 45 H 1.084772 3.407896 2.133093 3.877270 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411409 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969283 2.631998 1.779505 0.000000 35 H 8.310308 3.063919 4.262852 4.761369 0.000000 36 H 10.038572 2.504684 4.730625 4.559516 1.776004 37 H 9.102762 2.483430 4.864425 4.903140 1.774367 38 H 8.700184 4.050710 2.602132 3.472970 3.491866 39 H 10.592188 4.314120 4.552820 4.598603 3.559435 40 H 13.975276 4.506070 6.160859 4.660339 6.484499 41 H 13.077559 5.801475 6.627302 6.136242 5.586596 42 H 11.776154 4.948293 3.598869 2.560376 6.873851 43 H 6.655952 5.164323 4.722177 5.433215 5.936488 44 H 10.955845 7.016595 4.777118 5.203771 7.172632 45 H 4.590950 6.867882 5.948206 7.113218 6.724909 46 H 4.608234 5.582580 4.415947 5.965884 3.871632 47 H 2.679506 8.980840 7.715716 9.136388 8.224894 48 H 2.681523 8.061394 6.627469 8.296596 6.131033 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830395 0.000000 39 H 3.164187 4.713445 2.454634 0.000000 40 H 4.993429 6.183436 6.090259 4.956631 0.000000 41 H 4.535135 6.302394 4.815641 2.503486 4.302640 42 H 6.467757 7.226494 4.536985 5.388230 4.703638 43 H 6.827653 5.588285 6.718541 8.400807 9.375072 44 H 7.335238 8.394379 3.709962 4.758054 7.204997 45 H 8.026197 6.748444 7.500476 9.376262 11.218906 46 H 5.569710 4.982340 4.337296 6.054060 9.507610 47 H 9.765353 8.558231 8.841811 10.813933 13.319386 48 H 7.888235 7.263550 6.398520 8.119476 11.935415 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531268 7.666832 0.000000 44 H 5.920339 4.170250 9.359244 0.000000 45 H 11.718157 9.245929 2.271314 10.118198 0.000000 46 H 8.531374 7.927091 4.798482 7.359676 4.300288 47 H 13.268177 11.104751 4.721837 11.244975 2.456555 48 H 10.575627 10.055171 6.354246 8.860137 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564483604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3138. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3138. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2735 1903. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 -0.000000318 0.000000021 2 9 0.000000172 -0.000000874 -0.000000134 3 9 0.000000293 -0.000000043 -0.000000109 4 8 -0.000000063 0.000000322 0.000000095 5 7 0.000000017 -0.000000160 0.000000425 6 7 0.000000025 0.000000241 0.000000073 7 7 -0.000000528 0.000000191 0.000000827 8 7 -0.000000440 -0.000000378 0.000001275 9 7 -0.000000255 0.000001178 0.000000171 10 6 0.000000230 -0.000000010 0.000000164 11 6 0.000000197 -0.000000319 -0.000000652 12 6 -0.000000025 -0.000000478 0.000000226 13 6 0.000000405 -0.000000076 0.000000408 14 6 0.000000143 0.000000322 -0.000000764 15 6 0.000000734 -0.000000474 -0.000001052 16 6 -0.000000342 -0.000000591 0.000000132 17 6 -0.000000338 0.000000394 -0.000000571 18 6 -0.000000042 0.000000101 -0.000000559 19 6 -0.000000294 -0.000000415 -0.000000778 20 6 -0.000000441 0.000000192 0.000000106 21 6 -0.000000297 -0.000000779 0.000001316 22 6 0.000000234 -0.000000985 -0.000000807 23 6 0.000000248 -0.000000147 0.000000383 24 6 0.000000128 0.000000080 -0.000000108 25 6 0.000000289 -0.000000455 0.000001278 26 6 0.000000028 0.000000069 -0.000000563 27 6 -0.000000181 0.000000488 0.000000075 28 6 -0.000000214 0.000000202 -0.000000325 29 6 0.000000032 0.000000879 0.000000026 30 6 0.000000006 0.000000643 0.000000140 31 6 0.000000083 0.000001020 -0.000000092 32 1 0.000000085 -0.000000551 -0.000000454 33 1 -0.000000026 -0.000000379 0.000000363 34 1 -0.000000060 -0.000000865 0.000000366 35 1 0.000000116 0.000000562 -0.000000649 36 1 0.000000050 0.000000282 -0.000000869 37 1 0.000000260 0.000000146 -0.000001104 38 1 -0.000000113 0.000000463 0.000000498 39 1 0.000000073 0.000000651 0.000000028 40 1 0.000000315 -0.000000737 -0.000000303 41 1 -0.000000003 0.000000612 0.000000111 42 1 -0.000000256 -0.000001062 0.000001096 43 1 0.000000238 -0.000000847 -0.000000536 44 1 -0.000000463 0.000000205 0.000001624 45 1 0.000000132 -0.000000391 -0.000000463 46 1 -0.000000051 0.000000739 -0.000000082 47 1 0.000000044 0.000000114 -0.000000298 48 1 -0.000000129 0.000001236 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001624 RMS 0.000000507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000661 RMS 0.000000127 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 26 DE= 1.82D-11 DEPred=-1.95D-11 R=-9.35D-01 Trust test=-9.35D-01 RLast= 1.52D-04 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00124 0.00240 0.00297 0.00451 0.00559 Eigenvalues --- 0.00653 0.00955 0.01217 0.01347 0.01451 Eigenvalues --- 0.01745 0.01820 0.01916 0.01994 0.02018 Eigenvalues --- 0.02081 0.02088 0.02106 0.02119 0.02130 Eigenvalues --- 0.02131 0.02147 0.02162 0.02169 0.02190 Eigenvalues --- 0.02198 0.02227 0.02227 0.02236 0.02282 Eigenvalues --- 0.02407 0.02446 0.02671 0.02854 0.03805 Eigenvalues --- 0.04727 0.04863 0.05191 0.05526 0.05616 Eigenvalues --- 0.05625 0.05806 0.05945 0.06403 0.07232 Eigenvalues --- 0.07755 0.08083 0.08260 0.09416 0.12365 Eigenvalues --- 0.14589 0.15080 0.15327 0.15977 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16009 Eigenvalues --- 0.16035 0.16098 0.16117 0.16418 0.17371 Eigenvalues --- 0.17967 0.18613 0.20000 0.21090 0.21951 Eigenvalues --- 0.22435 0.22702 0.23003 0.23893 0.24060 Eigenvalues --- 0.24189 0.24415 0.24734 0.24988 0.25001 Eigenvalues --- 0.25173 0.25597 0.25766 0.25943 0.26461 Eigenvalues --- 0.26706 0.27273 0.28370 0.29161 0.30636 Eigenvalues --- 0.31321 0.31810 0.32777 0.34267 0.34429 Eigenvalues --- 0.34538 0.34642 0.34672 0.34832 0.35151 Eigenvalues --- 0.35273 0.35430 0.35464 0.35510 0.35534 Eigenvalues --- 0.35614 0.35672 0.35721 0.35948 0.36104 Eigenvalues --- 0.36186 0.40794 0.41067 0.41264 0.41918 Eigenvalues --- 0.42776 0.42913 0.44182 0.44404 0.45364 Eigenvalues --- 0.45633 0.46127 0.46504 0.46929 0.47100 Eigenvalues --- 0.47271 0.47934 0.48380 0.49431 0.50754 Eigenvalues --- 0.51687 0.52952 0.53672 0.54731 0.59487 Eigenvalues --- 0.62438 0.64022 1.25635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.91409638D-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: 0.34912 0.65088 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34255 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 -0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 -0.00000 0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 -0.00000 0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 -0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 -0.00000 0.00000 2.91497 R19 2.90973 -0.00000 -0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64176 0.00000 0.00000 -0.00000 0.00000 2.64176 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 -0.00000 0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 -0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R34 2.62651 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65784 -0.00000 -0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 -0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 -0.00000 0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 -0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 -0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 -0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 -0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 -0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 -0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 0.00000 0.00000 -0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 -0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 -0.00000 -0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 -0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 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0.00000 2.07277 A74 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 -0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 0.00000 -0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 -0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 -0.00000 -0.00000 -0.00000 2.08698 A82 2.09655 0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 -0.00000 0.00000 -0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D1 0.00625 -0.00000 -0.00001 0.00000 -0.00001 0.00624 D2 3.11635 -0.00000 -0.00000 -0.00000 -0.00000 3.11634 D3 -0.00390 0.00000 0.00001 -0.00000 0.00001 -0.00389 D4 3.13392 0.00000 -0.00000 -0.00000 -0.00000 3.13391 D5 -2.78353 -0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 0.00000 0.00000 0.00000 0.00001 -0.70596 D7 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0.00000 0.00272 D79 0.00192 0.00000 0.00000 -0.00000 0.00000 0.00192 D80 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D81 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D82 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D83 3.13250 -0.00000 -0.00000 -0.00000 -0.00000 3.13250 D84 -0.00825 -0.00000 -0.00000 -0.00000 -0.00000 -0.00825 D85 0.00110 -0.00000 -0.00000 0.00000 -0.00000 0.00109 D86 -3.13631 -0.00000 0.00001 0.00000 0.00001 -3.13631 D87 3.13825 -0.00000 -0.00000 0.00000 -0.00000 3.13825 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05561 0.00000 0.00005 0.00000 0.00005 -3.05556 D90 0.08697 0.00000 0.00005 0.00000 0.00005 0.08701 D91 0.09060 0.00000 0.00005 0.00000 0.00005 0.09065 D92 -3.05001 0.00000 0.00005 0.00000 0.00005 -3.04997 D93 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D94 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 -0.00000 0.00000 -3.14000 D97 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D98 -0.00231 -0.00000 -0.00000 0.00000 -0.00000 -0.00231 D99 -0.00130 -0.00000 -0.00000 0.00000 0.00000 -0.00130 D100 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01175 0.00000 0.00001 0.00000 0.00001 0.01176 D103 0.00400 -0.00000 0.00000 -0.00000 0.00000 0.00400 D104 -3.13081 0.00000 0.00001 0.00000 0.00001 -3.13080 D105 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13734 D106 -0.00222 0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D108 3.14032 0.00000 -0.00000 0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 -0.00000 0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 -0.00000 -0.00000 -0.00000 3.13289 D112 -0.00549 -0.00000 -0.00000 -0.00000 -0.00000 -0.00549 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 -0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 -0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D121 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 -0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.521621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801154 2.573663 2 9 0 -3.571808 -1.088440 1.762072 3 9 0 -7.055757 -1.114349 -1.388148 4 8 0 -0.881494 0.248945 -1.298830 5 7 0 -2.097697 2.061156 0.693435 6 7 0 1.545450 -1.031312 0.247029 7 7 0 -1.780920 2.763224 -0.430085 8 7 0 -3.429269 3.811261 0.714036 9 7 0 8.644193 1.043168 -1.642082 10 6 0 -1.567086 -0.226785 -0.158141 11 6 0 -0.895875 -1.588491 0.252270 12 6 0 -1.417775 0.807712 0.993753 13 6 0 -3.056457 -0.467852 -0.479200 14 6 0 -0.813845 -2.555114 -0.943461 15 6 0 0.473756 -1.417741 0.869461 16 6 0 -3.985248 -0.883655 0.479316 17 6 0 -3.549059 -0.283554 -1.777165 18 6 0 2.657254 -1.002421 1.071294 19 6 0 -5.327664 -1.107733 0.209038 20 6 0 -4.888880 -0.495663 -2.100925 21 6 0 -3.082338 2.703239 1.354405 22 6 0 2.414600 -1.387444 2.368534 23 6 0 -5.757331 -0.904313 -1.097021 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610168 3.797930 -0.369592 26 6 0 5.138486 -0.616784 1.258712 27 6 0 4.007945 -0.103760 -0.816668 28 6 0 6.344634 -0.202498 0.711606 29 6 0 5.210084 0.312381 -1.373805 30 6 0 6.390329 0.267277 -0.612929 31 6 0 7.633471 0.695265 -1.181396 32 1 0 -1.542248 -2.027671 1.017393 33 1 0 -0.355616 1.018407 1.134295 34 1 0 -1.835899 0.425651 1.924259 35 1 0 -0.157222 -2.147930 -1.712961 36 1 0 -1.803880 -2.721140 -1.375115 37 1 0 -0.415026 -3.519412 -0.617081 38 1 0 -1.049490 1.210162 -1.366276 39 1 0 -2.849504 0.027241 -2.543515 40 1 0 -6.008121 -1.427826 0.988356 41 1 0 -5.258939 -0.349801 -3.109119 42 1 0 -3.501925 2.336895 2.280675 43 1 0 3.102666 -1.446918 3.198617 44 1 0 -2.616096 4.564916 -1.131394 45 1 0 5.127368 -0.983304 2.279628 46 1 0 3.094397 -0.070037 -1.398068 47 1 0 7.254708 -0.241883 1.300145 48 1 0 5.242815 0.673975 -2.395840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154887 3.637986 6.244933 2.955060 0.000000 6 N 2.575968 5.337129 8.755653 3.149412 4.799496 7 N 6.022557 4.779974 6.616446 2.808075 1.362184 8 N 7.241515 5.012561 6.467784 4.820050 2.199176 9 N 9.388880 12.859342 15.849536 9.564900 11.039888 10 C 3.913956 2.906644 5.694401 1.413339 2.498281 11 C 2.854686 3.112903 6.392177 2.404639 3.867677 12 C 3.742961 2.970785 6.415186 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132481 6.421450 2.827298 5.063364 15 C 1.768805 4.155933 7.866537 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504371 17 C 6.303253 3.629678 3.624705 2.761931 3.702430 18 C 2.554503 6.267837 10.020178 4.439160 5.669025 19 C 6.559978 2.344210 2.353158 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039659 3.844815 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191904 5.195341 5.921117 23 C 7.526503 3.603447 1.347137 5.014431 5.039114 24 C 4.000754 7.643281 11.181130 5.223400 6.599258 25 C 7.163515 5.417135 6.703074 4.055501 2.099770 26 C 4.730119 8.737565 12.488115 6.597777 7.736488 27 C 4.997736 8.066731 11.124450 4.925799 6.651777 28 C 6.107512 10.011203 13.594518 7.514158 8.740561 29 C 6.318624 9.429616 12.348547 6.092369 7.793290 30 C 6.798877 10.330671 13.539094 7.304122 8.773322 31 C 8.227313 11.721940 14.801718 8.527462 10.003813 32 H 2.781433 2.357077 6.084371 3.314283 4.139080 33 H 3.353846 3.895741 7.470158 2.605517 2.077626 34 H 3.475205 2.309146 6.371072 3.366068 2.063575 35 H 4.395668 4.985757 6.983092 2.537929 5.222317 36 H 4.792828 3.953887 5.492191 3.110952 5.218773 37 H 3.807224 4.640610 7.104799 3.857835 5.974243 38 H 5.275995 4.629494 6.440424 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896136 40 H 6.953443 2.578651 2.616024 5.858762 5.248942 41 H 8.398246 5.207735 2.602850 4.774690 5.501417 42 H 5.941739 3.465076 6.164501 4.902964 2.137105 43 H 2.458085 6.836721 11.150900 6.243117 6.754724 44 H 8.099238 6.422303 7.213222 4.654512 3.141266 45 H 4.460955 8.715192 12.723926 7.101424 7.999145 46 H 4.925315 7.447275 10.203740 3.989900 5.989508 47 H 6.807332 10.869382 14.586895 8.555312 9.650884 48 H 7.140770 9.904136 12.468698 6.236284 8.083997 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635343 12.608811 0.000000 10 C 3.240263 3.009955 4.531472 10.396397 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404146 1.555421 13 C 4.692808 3.474084 4.457983 11.854985 1.542536 14 C 3.050494 5.429872 7.079440 10.143480 2.570061 15 C 1.298182 4.924718 6.526885 8.894940 2.576699 16 C 5.537543 4.357270 4.733545 12.950512 2.585602 17 C 5.532678 3.771445 4.794575 12.265962 2.559820 18 C 1.384325 6.010958 7.768200 6.884060 4.467457 19 C 6.873645 5.288873 5.296738 14.257132 3.879799 20 C 6.870256 4.803276 5.348277 13.628008 3.857593 21 C 6.048933 2.209455 1.325951 12.216640 3.628888 22 C 2.320137 6.531670 7.994667 7.797483 4.856443 23 C 7.426521 5.450456 5.562054 14.542822 4.347263 24 C 2.461847 6.697405 8.586078 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656268 4.163059 26 C 3.755695 7.883824 9.659745 4.843555 6.864712 27 C 2.838254 6.471477 8.542986 4.846807 5.615137 28 C 4.892333 8.724884 10.565957 3.518451 7.959419 29 C 4.226365 7.468024 9.551946 3.521239 6.906415 30 C 5.089077 8.545905 10.523553 2.596356 7.985698 31 C 6.487331 9.668075 11.648446 1.163970 9.303089 32 H 3.334677 5.010472 6.143778 10.966605 2.150741 33 H 2.933026 2.742839 4.174206 9.418356 2.165306 34 H 4.045907 3.318163 3.932662 11.087490 2.198709 35 H 2.826215 5.329315 7.218627 9.362320 2.845344 36 H 4.087161 5.565236 7.048313 11.108713 2.785481 37 H 3.283412 6.432118 8.037182 10.194960 3.518417 38 H 3.789549 1.955363 4.093502 9.699044 1.947386 39 H 5.312560 3.618572 5.026587 11.573667 2.720136 40 H 7.600212 6.119322 5.845833 15.090239 4.741281 41 H 7.617604 5.381892 5.939583 14.049542 4.727915 42 H 6.399729 3.239110 2.152531 12.829261 4.032850 43 H 3.362963 7.398796 8.745728 7.767974 5.879041 44 H 7.108888 2.106050 2.152872 11.809217 5.000804 45 H 4.118725 8.312850 9.932521 5.643975 7.164548 46 H 2.455530 5.721283 7.879320 5.665598 4.826117 47 H 5.858999 9.678168 11.441978 3.498389 8.941525 48 H 4.854201 7.586963 9.732365 3.503402 7.224501 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856924 4.507791 17 C 3.586202 3.662133 1.400477 3.651909 4.947125 18 C 3.693103 4.459648 5.944433 4.303327 2.231791 19 C 4.457999 4.424018 2.457947 4.878292 5.847114 20 C 4.761920 4.829532 2.447149 4.710305 6.199297 21 C 4.941080 2.548306 3.663141 6.170618 5.464747 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554167 24 C 4.957893 5.563965 7.076571 5.360067 3.595842 25 C 5.686742 3.495985 4.290464 6.627010 6.184582 26 C 6.194406 6.714459 8.378521 6.636033 4.748974 27 C 5.233977 5.791964 7.081824 5.410626 4.130384 28 C 7.386267 7.832951 9.479923 7.714782 5.997411 29 C 6.598498 7.055438 8.351334 6.685465 5.518910 30 C 7.568435 7.989993 9.476289 7.744370 6.327922 31 C 8.945428 9.309617 10.775921 9.054210 7.741597 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781358 1.089329 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771561 39 H 3.774078 3.895029 2.132919 3.656862 4.977995 40 H 5.167464 5.105774 3.433306 5.655368 6.482975 41 H 5.645317 5.738286 3.432395 5.414087 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511730 7.240145 5.807234 3.512404 44 H 6.537439 4.479822 5.093922 7.346990 7.024442 45 H 6.384034 6.906527 8.651694 6.939517 4.881947 46 H 4.577290 5.181790 6.231820 4.653668 3.718299 47 H 8.327268 8.741137 10.466004 8.688288 6.895610 48 H 7.057957 7.474670 8.593904 7.015665 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800900 4.352643 6.837762 4.569121 5.043399 22 C 6.691861 7.346470 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844908 1.474387 9.298040 9.216260 25 C 4.952648 4.418290 7.270850 5.637830 5.159940 26 C 9.160852 9.208748 2.518006 10.530107 10.575911 27 C 8.135045 7.619921 2.489249 9.445297 8.997577 28 C 10.354921 10.202240 3.790254 11.718130 11.583959 29 C 9.456146 8.788653 3.771493 10.750175 10.157298 30 C 10.496201 10.022489 4.287725 11.826988 11.402489 31 C 11.842533 11.241085 5.720095 13.159602 12.612419 32 H 2.750736 3.857303 4.323177 3.978580 4.823992 33 H 4.149828 4.513289 3.628374 5.486150 5.771441 34 H 2.902042 4.139858 4.791175 4.181588 5.135330 35 H 4.588927 3.870992 4.121353 5.613338 5.026837 36 H 3.402004 3.024751 5.370347 4.186846 3.872567 37 H 4.571190 4.651744 4.315641 5.534680 5.600019 38 H 4.050797 2.940725 4.957542 5.114394 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830636 7.109791 4.414801 5.398652 43 H 7.612515 8.387924 2.218439 8.951150 9.636121 44 H 5.844305 4.979469 7.978427 6.428710 5.631607 45 H 9.289286 9.603521 2.749891 10.658824 10.943138 46 H 7.369390 6.657688 2.675478 8.636592 8.025451 47 H 11.288146 11.233563 4.665551 12.659238 12.613421 48 H 9.790295 8.865476 4.638583 11.031542 10.203248 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116592 8.889541 0.000000 24 C 7.804308 2.546450 9.844818 0.000000 25 C 2.096058 7.722288 5.704811 7.931756 0.000000 26 C 8.866435 3.040589 11.151277 1.406466 9.065468 27 C 7.928740 3.785777 9.802046 1.406135 7.695615 28 C 9.885560 4.426588 12.256477 2.431518 9.867162 29 C 9.051166 4.970840 11.038168 2.431243 8.620548 30 C 9.976760 5.237714 12.213624 2.813532 9.671281 31 C 11.193338 6.646525 13.486265 4.245917 10.733950 32 H 4.986679 4.229907 4.847640 5.704626 6.082911 33 H 3.212806 3.871119 6.152573 4.633060 3.882065 34 H 2.658149 4.642352 5.125873 6.040115 4.151326 35 H 6.441963 4.883770 5.769505 4.927685 6.570756 36 H 6.205532 5.795621 4.359814 6.424046 6.645258 37 H 7.051432 4.633138 5.967353 5.385285 7.643519 38 H 3.709967 5.718067 5.167907 5.629196 3.182080 39 H 4.733811 7.337599 3.378697 7.476989 4.359050 40 H 5.075421 8.535148 2.164662 10.006482 6.379548 41 H 5.829382 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991687 5.196260 8.194220 3.154959 43 H 7.673278 1.079819 9.861363 2.953571 8.536803 44 H 3.140449 8.543301 6.307219 8.497092 1.081039 45 H 9.046874 2.744148 11.396696 2.166607 9.473544 46 H 7.308846 4.047836 8.896051 2.148702 6.968572 47 H 10.748544 5.087279 13.247580 3.414329 10.789990 48 H 9.353632 5.911642 11.188438 3.414062 8.691037 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101091 7.535759 8.417274 33 H 5.733627 4.909804 6.823681 6.145409 7.008905 34 H 7.083196 6.476378 8.293745 7.780484 8.610065 35 H 6.262570 4.725526 7.206758 5.914062 7.064964 36 H 7.717630 6.398426 8.780446 7.641855 8.755376 37 H 6.541051 5.591886 7.645935 6.848148 7.787932 38 H 6.965583 5.254152 7.809371 6.323634 7.537073 39 H 8.870157 7.072749 9.756063 8.149018 9.442420 40 H 11.179344 10.263179 12.416464 11.595527 12.615825 41 H 11.280766 9.549398 12.217305 10.632509 11.929677 42 H 9.188326 8.482245 10.289083 9.661935 10.512514 43 H 2.932050 4.329679 4.271319 5.333235 5.317431 44 H 9.627885 8.110087 10.315986 8.910214 9.992707 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324202 3.271139 0.000000 34 H 9.969290 2.632000 1.779506 0.000000 35 H 8.310308 3.063919 4.262853 4.761370 0.000000 36 H 10.038572 2.504685 4.730625 4.559516 1.776004 37 H 9.102761 2.483430 4.864426 4.903142 1.774367 38 H 8.700179 4.050710 2.602131 3.472969 3.491864 39 H 10.592185 4.314122 4.552821 4.598601 3.559434 40 H 13.975277 4.506071 6.160858 4.660336 6.484495 41 H 13.077557 5.801477 6.627302 6.136238 5.586594 42 H 11.776159 4.948298 3.598870 2.560377 6.873851 43 H 6.655949 5.164323 4.722178 5.433224 5.936488 44 H 10.955835 7.016598 4.777117 5.203772 7.172628 45 H 4.590951 6.867876 5.948256 7.113264 6.724881 46 H 4.608235 5.582585 4.415898 5.965850 3.871669 47 H 2.679506 8.980836 7.715754 9.136424 8.224873 48 H 2.681522 8.061398 6.627436 8.296572 6.131058 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164188 4.713446 2.454637 0.000000 40 H 4.993425 6.183434 6.090262 4.956631 0.000000 41 H 4.535135 6.302394 4.815646 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388225 4.703640 43 H 6.827654 5.588286 6.718536 8.400807 9.375076 44 H 7.335238 8.394378 3.709959 4.758053 7.205008 45 H 8.026171 6.748400 7.500500 9.376268 11.218917 46 H 5.569738 4.982386 4.337248 6.054046 9.507599 47 H 9.765334 8.558199 8.841829 10.813938 13.319395 48 H 7.888257 7.263583 6.398485 8.119465 11.935406 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920343 4.170250 9.359240 0.000000 45 H 11.718161 9.245996 2.271321 10.118254 0.000000 46 H 8.531364 7.927038 4.798477 7.359595 4.300288 47 H 13.268180 11.104805 4.721838 11.245019 2.456555 48 H 10.575619 10.055127 6.354241 8.860064 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564130506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 483. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 483. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3093 380. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000153 -0.000000762 -0.000000459 2 9 0.000000134 -0.000000849 -0.000000204 3 9 0.000000051 -0.000000089 -0.000000116 4 8 -0.000000026 0.000000360 0.000000137 5 7 -0.000000165 -0.000000354 0.000000784 6 7 0.000000130 0.000000048 -0.000000281 7 7 -0.000000207 0.000000018 0.000000923 8 7 -0.000000280 -0.000000532 0.000001415 9 7 -0.000000077 0.000001220 0.000000084 10 6 -0.000000022 -0.000000061 -0.000000019 11 6 0.000000104 -0.000000190 -0.000000507 12 6 -0.000000047 -0.000000441 0.000000337 13 6 0.000000036 -0.000000066 -0.000000037 14 6 0.000000173 0.000000251 -0.000000798 15 6 0.000000286 -0.000000248 -0.000000521 16 6 0.000000070 -0.000000472 -0.000000098 17 6 -0.000000063 0.000000306 0.000000009 18 6 -0.000000006 -0.000000119 -0.000000472 19 6 0.000000058 -0.000000481 -0.000000180 20 6 -0.000000024 0.000000306 0.000000027 21 6 -0.000000213 -0.000000658 0.000001020 22 6 0.000000229 -0.000000606 -0.000000558 23 6 0.000000033 -0.000000081 -0.000000114 24 6 0.000000072 0.000000144 -0.000000260 25 6 -0.000000301 -0.000000104 0.000001353 26 6 0.000000037 -0.000000017 -0.000000348 27 6 -0.000000025 0.000000565 -0.000000096 28 6 0.000000029 0.000000270 -0.000000261 29 6 -0.000000031 0.000000842 0.000000007 30 6 -0.000000002 0.000000716 -0.000000118 31 6 -0.000000287 0.000000908 0.000000120 32 1 0.000000156 -0.000000464 -0.000000561 33 1 -0.000000025 -0.000000404 0.000000372 34 1 0.000000010 -0.000000780 0.000000252 35 1 0.000000096 0.000000540 -0.000000646 36 1 0.000000158 0.000000310 -0.000000798 37 1 0.000000242 0.000000179 -0.000001101 38 1 -0.000000156 0.000000363 0.000000459 39 1 -0.000000090 0.000000606 0.000000131 40 1 0.000000132 -0.000000786 -0.000000249 41 1 -0.000000072 0.000000606 0.000000086 42 1 -0.000000110 -0.000001010 0.000000890 43 1 0.000000197 -0.000000811 -0.000000527 44 1 -0.000000392 0.000000167 0.000001594 45 1 0.000000138 -0.000000336 -0.000000455 46 1 -0.000000013 0.000000685 -0.000000067 47 1 0.000000043 0.000000141 -0.000000263 48 1 -0.000000133 0.000001170 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001594 RMS 0.000000465 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 0.000000023 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 27 DE= -4.55D-12 DEPred=-3.52D-11 R= 1.29D-01 Trust test= 1.29D-01 RLast= 1.01D-04 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00239 0.00316 0.00473 0.00559 Eigenvalues --- 0.00661 0.00953 0.01228 0.01325 0.01448 Eigenvalues --- 0.01745 0.01857 0.01915 0.01994 0.02018 Eigenvalues --- 0.02082 0.02086 0.02101 0.02116 0.02128 Eigenvalues --- 0.02130 0.02147 0.02154 0.02162 0.02175 Eigenvalues --- 0.02193 0.02202 0.02227 0.02235 0.02249 Eigenvalues --- 0.02381 0.02446 0.02668 0.02862 0.03803 Eigenvalues --- 0.04740 0.04864 0.05191 0.05528 0.05617 Eigenvalues --- 0.05623 0.05805 0.05930 0.06411 0.07215 Eigenvalues --- 0.07748 0.08089 0.08249 0.09424 0.12392 Eigenvalues --- 0.14568 0.15048 0.15369 0.15979 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16009 Eigenvalues --- 0.16027 0.16093 0.16115 0.16444 0.17370 Eigenvalues --- 0.17978 0.18682 0.19900 0.20873 0.21947 Eigenvalues --- 0.22432 0.22693 0.23065 0.23922 0.24093 Eigenvalues --- 0.24186 0.24410 0.24718 0.24971 0.24999 Eigenvalues --- 0.25166 0.25525 0.25759 0.25902 0.26502 Eigenvalues --- 0.26732 0.27314 0.28382 0.29226 0.30619 Eigenvalues --- 0.31383 0.31806 0.32649 0.34176 0.34429 Eigenvalues --- 0.34540 0.34631 0.34672 0.34834 0.35151 Eigenvalues --- 0.35251 0.35429 0.35463 0.35514 0.35537 Eigenvalues --- 0.35625 0.35665 0.35688 0.35931 0.36093 Eigenvalues --- 0.36127 0.40761 0.41091 0.41298 0.41910 Eigenvalues --- 0.42623 0.42957 0.43888 0.44485 0.45434 Eigenvalues --- 0.45637 0.46128 0.46615 0.46942 0.47129 Eigenvalues --- 0.47324 0.48014 0.48441 0.49438 0.50913 Eigenvalues --- 0.51588 0.53107 0.53721 0.54723 0.59351 Eigenvalues --- 0.62787 0.63966 1.25599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.38517237D-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: 0.86118 0.13882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 -0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 -0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 -0.00000 0.00000 -0.00000 2.67082 R6 1.84837 0.00000 -0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 -0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 -0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 -0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 -0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 -0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 -0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 -0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 -0.00000 0.00000 0.00000 2.05853 R24 2.64176 0.00000 -0.00000 0.00000 0.00000 2.64176 R25 2.64652 0.00000 -0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 -0.00000 0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 -0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 -0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 -0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 -0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 -0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 -0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 -0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 -0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 -0.00000 0.00000 2.09993 A4 1.90567 0.00000 -0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 -0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 -0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 -0.00000 0.00000 0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 -0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 -0.00000 0.00000 0.00000 1.93156 A12 1.91947 -0.00000 -0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 -0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 -0.00000 0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 -0.00000 -0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 -0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 -0.00000 0.00000 0.00000 1.89935 A20 1.87042 0.00000 -0.00000 0.00000 0.00000 1.87042 A21 1.95483 0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 -0.00000 -0.00000 0.00000 0.00000 1.87405 A24 1.89339 -0.00000 -0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 0.00000 -0.00000 0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 -0.00000 0.00000 0.00000 2.14750 A28 2.10825 0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A31 1.93251 -0.00000 -0.00000 0.00000 -0.00000 1.93251 A32 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 -0.00000 0.00000 0.00000 1.90027 A34 1.89688 0.00000 0.00000 -0.00000 0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.130725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801151 2.573662 2 9 0 -3.571807 -1.088440 1.762072 3 9 0 -7.055757 -1.114348 -1.388148 4 8 0 -0.881494 0.248947 -1.298831 5 7 0 -2.097697 2.061156 0.693437 6 7 0 1.545451 -1.031312 0.247028 7 7 0 -1.780923 2.763224 -0.430083 8 7 0 -3.429270 3.811260 0.714041 9 7 0 8.644195 1.043164 -1.642081 10 6 0 -1.567085 -0.226784 -0.158141 11 6 0 -0.895875 -1.588491 0.252268 12 6 0 -1.417775 0.807711 0.993753 13 6 0 -3.056457 -0.467852 -0.479200 14 6 0 -0.813845 -2.555113 -0.943463 15 6 0 0.473757 -1.417741 0.869459 16 6 0 -3.985248 -0.883655 0.479315 17 6 0 -3.549059 -0.283554 -1.777166 18 6 0 2.657254 -1.002420 1.071293 19 6 0 -5.327664 -1.107732 0.209038 20 6 0 -4.888880 -0.495662 -2.100925 21 6 0 -3.082338 2.703238 1.354409 22 6 0 2.414599 -1.387444 2.368533 23 6 0 -5.757331 -0.904312 -1.097021 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610171 3.797929 -0.369588 26 6 0 5.138484 -0.616776 1.258715 27 6 0 4.007948 -0.103768 -0.816671 28 6 0 6.344633 -0.202491 0.711609 29 6 0 5.210087 0.312372 -1.373809 30 6 0 6.390330 0.267275 -0.612928 31 6 0 7.633472 0.695263 -1.181395 32 1 0 -1.542248 -2.027671 1.017391 33 1 0 -0.355615 1.018407 1.134294 34 1 0 -1.835897 0.425649 1.924259 35 1 0 -0.157222 -2.147928 -1.712964 36 1 0 -1.803880 -2.721139 -1.375118 37 1 0 -0.415026 -3.519411 -0.617085 38 1 0 -1.049492 1.210164 -1.366276 39 1 0 -2.849505 0.027241 -2.543516 40 1 0 -6.008121 -1.427826 0.988356 41 1 0 -5.258939 -0.349801 -3.109119 42 1 0 -3.501923 2.336893 2.280679 43 1 0 3.102665 -1.446918 3.198616 44 1 0 -2.616100 4.564917 -1.131390 45 1 0 5.127365 -0.983289 2.279633 46 1 0 3.094401 -0.070051 -1.398073 47 1 0 7.254705 -0.241870 1.300151 48 1 0 5.242820 0.673959 -2.395845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456570 0.000000 3 F 8.782199 4.697070 0.000000 4 O 4.676222 4.288999 6.323613 0.000000 5 N 5.154883 3.637985 6.244932 2.955061 0.000000 6 N 2.575969 5.337129 8.755653 3.149413 4.799497 7 N 6.022554 4.779971 6.616444 2.808075 1.362184 8 N 7.241510 5.012559 6.467784 4.820051 2.199176 9 N 9.388879 12.859343 15.849537 9.564902 11.039891 10 C 3.913954 2.906644 5.694401 1.413339 2.498281 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742957 2.970784 6.415186 2.419867 1.457260 13 C 5.059761 2.382019 4.151933 2.432295 2.947911 14 C 3.923030 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155933 7.866537 3.052218 4.329674 16 C 5.260094 1.363208 3.601203 3.752050 3.504369 17 C 6.303252 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267837 10.020178 4.439160 5.669024 19 C 6.559976 2.344210 2.353158 4.886991 4.550734 20 C 7.441396 4.124174 2.363510 4.154148 4.704942 21 C 6.039654 3.844813 6.154969 4.231659 1.348581 22 C 1.725638 6.024472 10.191903 5.195340 5.921115 23 C 7.526502 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643280 11.181130 5.223401 6.599258 25 C 7.163511 5.417132 6.703072 4.055502 2.099770 26 C 4.730119 8.737563 12.488114 6.597776 7.736484 27 C 4.997736 8.066733 11.124451 4.925802 6.651784 28 C 6.107512 10.011201 13.594517 7.514158 8.740559 29 C 6.318624 9.429617 12.348549 6.092372 7.793296 30 C 6.798877 10.330671 13.539095 7.304123 8.773324 31 C 8.227313 11.721940 14.801719 8.527463 10.003815 32 H 2.781433 2.357078 6.084370 3.314283 4.139079 33 H 3.353842 3.895741 7.470158 2.605516 2.077626 34 H 3.475200 2.309146 6.371073 3.366068 2.063575 35 H 4.395669 4.985758 6.983092 2.537930 5.222318 36 H 4.792829 3.953888 5.492191 3.110952 5.218773 37 H 3.807227 4.640611 7.104799 3.857835 5.974243 38 H 5.275994 4.629494 6.440424 0.978115 2.462792 39 H 6.519094 4.506057 4.508953 2.339115 3.896137 40 H 6.953441 2.578651 2.616024 5.858762 5.248941 41 H 8.398245 5.207735 2.602850 4.774691 5.501418 42 H 5.941733 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836720 11.150899 6.243117 6.754722 44 H 8.099235 6.422300 7.213219 4.654513 3.141266 45 H 4.460954 8.715189 12.723924 7.101422 7.999137 46 H 4.925316 7.447279 10.203742 3.989905 5.989520 47 H 6.807331 10.869380 14.586894 8.555310 9.650878 48 H 7.140771 9.904139 12.468700 6.236288 8.084007 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635348 12.608815 0.000000 10 C 3.240264 3.009955 4.531472 10.396398 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404147 1.555421 13 C 4.692808 3.474083 4.457983 11.854986 1.542536 14 C 3.050494 5.429872 7.079440 10.143480 2.570062 15 C 1.298182 4.924719 6.526884 8.894939 2.576699 16 C 5.537544 4.357267 4.733543 12.950513 2.585602 17 C 5.532678 3.771444 4.794576 12.265964 2.559821 18 C 1.384325 6.010959 7.768199 6.884059 4.467456 19 C 6.873645 5.288871 5.296736 14.257133 3.879799 20 C 6.870256 4.803275 5.348278 13.628009 3.857593 21 C 6.048932 2.209455 1.325951 12.216643 3.628888 22 C 2.320137 6.531669 7.994665 7.797483 4.856442 23 C 7.426521 5.450454 5.562053 14.542823 4.347263 24 C 2.461847 6.697407 8.586078 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656273 4.163059 26 C 3.755695 7.883821 9.659740 4.843555 6.864710 27 C 2.838254 6.471485 8.542993 4.846807 5.615139 28 C 4.892333 8.724883 10.565954 3.518451 7.959418 29 C 4.226365 7.468033 9.551954 3.521239 6.906418 30 C 5.089077 8.545909 10.523555 2.596356 7.985699 31 C 6.487330 9.668080 11.648450 1.163970 9.303090 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933026 2.742839 4.174206 9.418357 2.165306 34 H 4.045906 3.318163 3.932661 11.087489 2.198709 35 H 2.826216 5.329316 7.218627 9.362320 2.845344 36 H 4.087161 5.565236 7.048313 11.108713 2.785481 37 H 3.283412 6.432118 8.037182 10.194959 3.518417 38 H 3.789550 1.955363 4.093503 9.699047 1.947386 39 H 5.312561 3.618572 5.026590 11.573669 2.720136 40 H 7.600212 6.119319 5.845831 15.090240 4.741281 41 H 7.617605 5.381891 5.939585 14.049544 4.727916 42 H 6.399729 3.239110 2.152531 12.829262 4.032851 43 H 3.362963 7.398796 8.745726 7.767973 5.879040 44 H 7.108890 2.106050 2.152872 11.809224 5.000804 45 H 4.118726 8.312843 9.932511 5.643974 7.164545 46 H 2.455530 5.721297 7.879333 5.665598 4.826122 47 H 5.858999 9.678164 11.441971 3.498389 8.941523 48 H 4.854201 7.586976 9.732379 3.503402 7.224505 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856925 4.507791 17 C 3.586202 3.662134 1.400478 3.651909 4.947125 18 C 3.693103 4.459646 5.944433 4.303327 2.231791 19 C 4.457999 4.424018 2.457947 4.878292 5.847114 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663141 6.170619 5.464746 22 C 3.934239 4.625561 6.235999 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554167 24 C 4.957893 5.563965 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627011 6.184583 26 C 6.194406 6.714455 8.378519 6.636035 4.748974 27 C 5.233977 5.791968 7.081826 5.410624 4.130384 28 C 7.386267 7.832948 9.479922 7.714784 5.997411 29 C 6.598498 7.055442 8.351336 6.685463 5.518910 30 C 7.568435 7.989993 9.476290 7.744370 6.327922 31 C 8.945428 9.309618 10.775922 9.054210 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587046 34 H 2.781358 1.089330 2.839846 4.260676 3.137704 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482975 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647552 43 H 4.968836 5.511728 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346990 7.024443 45 H 6.384035 6.906520 8.651692 6.939521 4.881947 46 H 4.577290 5.181798 6.231823 4.653664 3.718299 47 H 8.327269 8.741133 10.466003 8.688291 6.895609 48 H 7.057957 7.474676 8.593908 7.015662 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352644 6.837761 4.569120 5.043401 22 C 6.691860 7.346469 1.374756 8.042655 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298041 9.216260 25 C 4.952646 4.418290 7.270850 5.637827 5.159939 26 C 9.160851 9.208747 2.518006 10.530106 10.575911 27 C 8.135047 7.619923 2.489249 9.445299 8.997579 28 C 10.354920 10.202240 3.790253 11.718129 11.583959 29 C 9.456148 8.788655 3.771493 10.750177 10.157301 30 C 10.496202 10.022490 4.287725 11.826989 11.402490 31 C 11.842533 11.241086 5.720094 13.159603 12.612420 32 H 2.750736 3.857303 4.323177 3.978580 4.823992 33 H 4.149828 4.513290 3.628373 5.486150 5.771442 34 H 2.902042 4.139859 4.791173 4.181588 5.135331 35 H 4.588928 3.870991 4.121353 5.613339 5.026836 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571191 4.651744 4.315642 5.534680 5.600019 38 H 4.050796 2.940724 4.957543 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830638 7.109788 4.414801 5.398655 43 H 7.612514 8.387923 2.218439 8.951150 9.636120 44 H 5.844302 4.979468 7.978428 6.428707 5.631606 45 H 9.289283 9.603519 2.749891 10.658822 10.943136 46 H 7.369394 6.657691 2.675478 8.636595 8.025454 47 H 11.288144 11.233563 4.665551 12.659236 12.613421 48 H 9.790299 8.865480 4.638583 11.031544 10.203251 21 22 23 24 25 21 C 0.000000 22 C 6.926647 0.000000 23 C 5.116592 8.889541 0.000000 24 C 7.804308 2.546450 9.844818 0.000000 25 C 2.096058 7.722287 5.704810 7.931758 0.000000 26 C 8.866429 3.040588 11.151277 1.406466 9.065465 27 C 7.928747 3.785777 9.802048 1.406135 7.695624 28 C 9.885557 4.426587 12.256477 2.431518 9.867161 29 C 9.051173 4.970840 11.038170 2.431243 8.620557 30 C 9.976761 5.237713 12.213625 2.813532 9.671285 31 C 11.193340 6.646524 13.486266 4.245917 10.733955 32 H 4.986678 4.229907 4.847639 5.704626 6.082910 33 H 3.212806 3.871117 6.152573 4.633060 3.882065 34 H 2.658149 4.642349 5.125873 6.040113 4.151326 35 H 6.441964 4.883771 5.769505 4.927686 6.570757 36 H 6.205532 5.795621 4.359814 6.424046 6.645257 37 H 7.051432 4.633139 5.967353 5.385285 7.643519 38 H 3.709968 5.718067 5.167907 5.629197 3.182081 39 H 4.733813 7.337598 3.378697 7.476990 4.359052 40 H 5.075420 8.535147 2.164662 10.006482 6.379545 41 H 5.829384 9.484965 2.145790 9.896385 5.632466 42 H 1.080850 6.991684 5.196262 8.194219 3.154959 43 H 7.673275 1.079819 9.861362 2.953571 8.536802 44 H 3.140449 8.543301 6.307216 8.497094 1.081039 45 H 9.046864 2.744147 11.396694 2.166607 9.473536 46 H 7.308857 4.047836 8.896054 2.148702 6.968586 47 H 10.748537 5.087278 13.247579 3.414329 10.789985 48 H 9.353643 5.911642 11.188441 3.414062 8.691051 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101090 7.535759 8.417274 33 H 5.733623 4.909809 6.823677 6.145413 7.008906 34 H 7.083191 6.476380 8.293741 7.780487 8.610064 35 H 6.262572 4.725523 7.206760 5.914060 7.064964 36 H 7.717632 6.398424 8.780448 7.641853 8.755377 37 H 6.541055 5.591882 7.645938 6.848145 7.787931 38 H 6.965582 5.254158 7.809371 6.323639 7.537076 39 H 8.870157 7.072751 9.756063 8.149020 9.442421 40 H 11.179343 10.263181 12.416463 11.595529 12.615825 41 H 11.280765 9.549400 12.217305 10.632511 11.929678 42 H 9.188319 8.482250 10.289078 9.661940 10.512514 43 H 2.932049 4.329679 4.271318 5.333235 5.317431 44 H 9.627882 8.110097 10.315985 8.910225 9.992713 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324203 3.271140 0.000000 34 H 9.969289 2.631999 1.779506 0.000000 35 H 8.310308 3.063919 4.262853 4.761370 0.000000 36 H 10.038572 2.504685 4.730626 4.559516 1.776004 37 H 9.102760 2.483430 4.864426 4.903142 1.774367 38 H 8.700182 4.050710 2.602131 3.472969 3.491865 39 H 10.592187 4.314122 4.552821 4.598602 3.559433 40 H 13.975277 4.506071 6.160858 4.660336 6.484496 41 H 13.077559 5.801477 6.627302 6.136239 5.586594 42 H 11.776160 4.948297 3.598869 2.560377 6.873851 43 H 6.655948 5.164323 4.722177 5.433221 5.936489 44 H 10.955841 7.016597 4.777117 5.203772 7.172628 45 H 4.590951 6.867876 5.948248 7.113256 6.724885 46 H 4.608234 5.582585 4.415907 5.965857 3.871664 47 H 2.679506 8.980836 7.715748 9.136418 8.224876 48 H 2.681522 8.061398 6.627443 8.296577 6.131054 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536984 5.388228 4.703640 43 H 6.827654 5.588287 6.718536 8.400806 9.375075 44 H 7.335237 8.394378 3.709960 4.758054 7.205004 45 H 8.026174 6.748406 7.500496 9.376267 11.218915 46 H 5.569734 4.982379 4.337258 6.054049 9.507602 47 H 9.765336 8.558203 8.841828 10.813938 13.319394 48 H 7.888254 7.263578 6.398493 8.119468 11.935408 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666839 0.000000 44 H 5.920343 4.170250 9.359240 0.000000 45 H 11.718160 9.245984 2.271319 10.118247 0.000000 46 H 8.531367 7.927048 4.798477 7.359611 4.300288 47 H 13.268180 11.104796 4.721837 11.245016 2.456555 48 H 10.575622 10.055136 6.354241 8.860080 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564811030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3563. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3563. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2264 2131. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000241 -0.000000971 -0.000000591 2 9 0.000000130 -0.000000845 -0.000000216 3 9 0.000000068 -0.000000085 -0.000000116 4 8 -0.000000040 0.000000346 0.000000134 5 7 -0.000000097 -0.000000388 0.000000719 6 7 0.000000107 -0.000000092 -0.000000322 7 7 -0.000000271 0.000000059 0.000001018 8 7 -0.000000327 -0.000000433 0.000001391 9 7 -0.000000088 0.000001218 0.000000089 10 6 0.000000001 -0.000000050 0.000000028 11 6 0.000000103 -0.000000173 -0.000000487 12 6 -0.000000033 -0.000000436 0.000000333 13 6 0.000000067 -0.000000078 -0.000000004 14 6 0.000000173 0.000000258 -0.000000773 15 6 0.000000097 -0.000000034 -0.000000460 16 6 0.000000011 -0.000000494 -0.000000096 17 6 -0.000000076 0.000000317 -0.000000020 18 6 0.000000061 -0.000000201 -0.000000435 19 6 0.000000070 -0.000000469 -0.000000222 20 6 -0.000000073 0.000000294 0.000000038 21 6 -0.000000178 -0.000000709 0.000001011 22 6 0.000000175 -0.000000441 -0.000000442 23 6 0.000000043 -0.000000091 -0.000000066 24 6 0.000000080 0.000000120 -0.000000253 25 6 -0.000000249 -0.000000170 0.000001309 26 6 0.000000137 -0.000000002 -0.000000332 27 6 -0.000000009 0.000000588 -0.000000149 28 6 0.000000031 0.000000286 -0.000000339 29 6 0.000000049 0.000000864 0.000000038 30 6 0.000000029 0.000000714 -0.000000101 31 6 -0.000000344 0.000000888 0.000000141 32 1 0.000000179 -0.000000465 -0.000000579 33 1 -0.000000062 -0.000000401 0.000000372 34 1 0.000000012 -0.000000768 0.000000231 35 1 0.000000109 0.000000547 -0.000000667 36 1 0.000000158 0.000000312 -0.000000799 37 1 0.000000246 0.000000166 -0.000001103 38 1 -0.000000156 0.000000363 0.000000469 39 1 -0.000000070 0.000000612 0.000000126 40 1 0.000000146 -0.000000783 -0.000000256 41 1 -0.000000065 0.000000608 0.000000078 42 1 -0.000000124 -0.000001011 0.000000913 43 1 0.000000193 -0.000000791 -0.000000531 44 1 -0.000000403 0.000000178 0.000001605 45 1 0.000000136 -0.000000360 -0.000000449 46 1 -0.000000052 0.000000703 -0.000000082 47 1 0.000000018 0.000000118 -0.000000275 48 1 -0.000000152 0.000001184 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001605 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000029 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 28 DE= 2.50D-11 DEPred=-1.13D-12 R=-2.21D+01 Trust test=-2.21D+01 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00112 0.00240 0.00302 0.00462 0.00576 Eigenvalues --- 0.00652 0.00954 0.01239 0.01339 0.01452 Eigenvalues --- 0.01745 0.01850 0.01919 0.01994 0.02018 Eigenvalues --- 0.02082 0.02084 0.02095 0.02120 0.02122 Eigenvalues --- 0.02130 0.02141 0.02153 0.02162 0.02172 Eigenvalues --- 0.02193 0.02202 0.02227 0.02234 0.02251 Eigenvalues --- 0.02389 0.02445 0.02665 0.02855 0.03805 Eigenvalues --- 0.04741 0.04871 0.05193 0.05527 0.05616 Eigenvalues --- 0.05624 0.05811 0.05941 0.06408 0.07219 Eigenvalues --- 0.07766 0.08085 0.08238 0.09426 0.12397 Eigenvalues --- 0.14566 0.15143 0.15386 0.15978 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16037 0.16091 0.16112 0.16413 0.17360 Eigenvalues --- 0.17959 0.18666 0.20012 0.21228 0.21949 Eigenvalues --- 0.22437 0.22704 0.23049 0.23938 0.24084 Eigenvalues --- 0.24185 0.24416 0.24736 0.24975 0.24998 Eigenvalues --- 0.25164 0.25610 0.25765 0.25935 0.26510 Eigenvalues --- 0.26727 0.27281 0.28363 0.29212 0.30628 Eigenvalues --- 0.31442 0.31820 0.32854 0.34238 0.34429 Eigenvalues --- 0.34538 0.34639 0.34673 0.34839 0.35152 Eigenvalues --- 0.35249 0.35425 0.35458 0.35515 0.35539 Eigenvalues --- 0.35622 0.35679 0.35690 0.35936 0.36108 Eigenvalues --- 0.36157 0.40637 0.41121 0.41289 0.41910 Eigenvalues --- 0.42668 0.42879 0.44044 0.44350 0.45419 Eigenvalues --- 0.45608 0.46141 0.46597 0.46951 0.47127 Eigenvalues --- 0.47273 0.47974 0.48417 0.49418 0.50794 Eigenvalues --- 0.51619 0.53001 0.53670 0.54723 0.59439 Eigenvalues --- 0.62752 0.64013 1.25524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.29293878D-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= 1.12048626D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90972 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.797521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801141 2.573670 2 9 0 -3.571810 -1.088431 1.762075 3 9 0 -7.055753 -1.114359 -1.388152 4 8 0 -0.881492 0.248945 -1.298829 5 7 0 -2.097700 2.061159 0.693431 6 7 0 1.545451 -1.031312 0.247032 7 7 0 -1.780925 2.763224 -0.430092 8 7 0 -3.429277 3.811261 0.714025 9 7 0 8.644193 1.043166 -1.642082 10 6 0 -1.567085 -0.226783 -0.158139 11 6 0 -0.895875 -1.588488 0.252276 12 6 0 -1.417776 0.807717 0.993752 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813844 -2.555115 -0.943451 15 6 0 0.473757 -1.417735 0.869467 16 6 0 -3.985249 -0.883652 0.479317 17 6 0 -3.549056 -0.283562 -1.777166 18 6 0 2.657255 -1.002418 1.071296 19 6 0 -5.327664 -1.107733 0.209037 20 6 0 -4.888876 -0.495674 -2.100927 21 6 0 -3.082344 2.703242 1.354398 22 6 0 2.414601 -1.387432 2.368539 23 6 0 -5.757329 -0.904320 -1.097024 24 6 0 3.950186 -0.573005 0.507601 25 6 0 -2.610176 3.797928 -0.369603 26 6 0 5.138495 -0.616825 1.258698 27 6 0 4.007939 -0.103723 -0.816655 28 6 0 6.344642 -0.202539 0.711591 29 6 0 5.210078 0.312418 -1.373792 30 6 0 6.390329 0.267275 -0.612929 31 6 0 7.633471 0.695264 -1.181396 32 1 0 -1.542248 -2.027666 1.017401 33 1 0 -0.355617 1.018413 1.134293 34 1 0 -1.835899 0.425658 1.924259 35 1 0 -0.157221 -2.147933 -1.712953 36 1 0 -1.803878 -2.721143 -1.375105 37 1 0 -0.415024 -3.519411 -0.617069 38 1 0 -1.049493 1.210160 -1.366279 39 1 0 -2.849500 0.027230 -2.543517 40 1 0 -6.008122 -1.427823 0.988355 41 1 0 -5.258933 -0.349818 -3.109123 42 1 0 -3.501930 2.336899 2.280668 43 1 0 3.102666 -1.446897 3.198623 44 1 0 -2.616105 4.564912 -1.131408 45 1 0 5.127383 -0.983380 2.279602 46 1 0 3.094385 -0.069971 -1.398044 47 1 0 7.254722 -0.241956 1.300120 48 1 0 5.242803 0.674042 -2.395816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782202 4.697070 0.000000 4 O 4.676222 4.288999 6.323613 0.000000 5 N 5.154887 3.637983 6.244934 2.955060 0.000000 6 N 2.575969 5.337132 8.755652 3.149412 4.799500 7 N 6.022557 4.779969 6.616445 2.808075 1.362184 8 N 7.241514 5.012554 6.467782 4.820050 2.199176 9 N 9.388878 12.859344 15.849533 9.564898 11.039891 10 C 3.913956 2.906644 5.694401 1.413339 2.498280 11 C 2.854686 3.112905 6.392175 2.404639 3.867677 12 C 3.742960 2.970784 6.415187 2.419866 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132483 6.421446 2.827299 5.063364 15 C 1.768805 4.155936 7.866537 3.052216 4.329675 16 C 5.260098 1.363208 3.601203 3.752050 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267840 10.020177 4.439159 5.669029 19 C 6.559980 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704944 21 C 6.039658 3.844809 6.154969 4.231659 1.348581 22 C 1.725638 6.024476 10.191904 5.195339 5.921117 23 C 7.526504 3.603448 1.347137 5.014432 5.039114 24 C 4.000754 7.643284 11.181129 5.223399 6.599263 25 C 7.163515 5.417129 6.703071 4.055501 2.099770 26 C 4.730118 8.737574 12.488116 6.597783 7.736514 27 C 4.997735 8.066727 11.124445 4.925789 6.651759 28 C 6.107512 10.011211 13.594519 7.514163 8.740584 29 C 6.318623 9.429612 12.348543 6.092361 7.793274 30 C 6.798876 10.330673 13.539092 7.304121 8.773325 31 C 8.227311 11.721941 14.801716 8.527460 10.003816 32 H 2.781434 2.357080 6.084370 3.314283 4.139079 33 H 3.353845 3.895741 7.470159 2.605515 2.077627 34 H 3.475204 2.309146 6.371075 3.366068 2.063576 35 H 4.395668 4.985758 6.983088 2.537930 5.222318 36 H 4.792828 3.953888 5.492187 3.110954 5.218772 37 H 3.807225 4.640612 7.104796 3.857835 5.974242 38 H 5.275996 4.629492 6.440422 0.978115 2.462791 39 H 6.519094 4.506057 4.508953 2.339116 3.896139 40 H 6.953446 2.578652 2.616023 5.858762 5.248941 41 H 8.398245 5.207735 2.602850 4.774691 5.501420 42 H 5.941738 3.465070 6.164502 4.902963 2.137105 43 H 2.458085 6.836724 11.150900 6.243114 6.754721 44 H 8.099238 6.422297 7.213218 4.654512 3.141266 45 H 4.460954 8.715206 12.723929 7.101434 7.999186 46 H 4.925315 7.447265 10.203732 3.989881 5.989468 47 H 6.807331 10.869394 14.586898 8.555320 9.650918 48 H 7.140769 9.904129 12.468691 6.236271 8.083967 6 7 8 9 10 6 N 0.000000 7 N 5.091344 0.000000 8 N 6.958198 2.263724 0.000000 9 N 7.633109 10.635347 12.608817 0.000000 10 C 3.240264 3.009955 4.531471 10.396397 0.000000 11 C 2.504106 4.492921 5.982359 10.076065 1.572642 12 C 3.566558 2.446062 3.625694 10.404147 1.555421 13 C 4.692808 3.474082 4.457981 11.854984 1.542536 14 C 3.050491 5.429872 7.079439 10.143479 2.570061 15 C 1.298182 4.924720 6.526886 8.894939 2.576699 16 C 5.537545 4.357267 4.733540 12.950512 2.585603 17 C 5.532677 3.771445 4.794576 12.265960 2.559821 18 C 1.384325 6.010963 7.768206 6.884059 4.467457 19 C 6.873645 5.288870 5.296733 14.257131 3.879799 20 C 6.870254 4.803276 5.348278 13.628005 3.857593 21 C 6.048937 2.209455 1.325951 12.216644 3.628887 22 C 2.320137 6.531671 7.994669 7.797481 4.856442 23 C 7.426520 5.450455 5.562052 14.542820 4.347263 24 C 2.461847 6.697412 8.586086 5.409884 5.568066 25 C 6.400862 1.327376 1.358438 11.656274 4.163058 26 C 3.755693 7.883852 9.659779 4.843554 6.864719 27 C 2.838256 6.471458 8.542965 4.846807 5.615130 28 C 4.892332 8.724909 10.565988 3.518450 7.959425 29 C 4.226366 7.468008 9.551928 3.521238 6.906409 30 C 5.089077 8.545911 10.523560 2.596356 7.985698 31 C 6.487330 9.668080 11.648452 1.163970 9.303089 32 H 3.334677 5.010472 6.143776 10.966605 2.150741 33 H 2.933030 2.742839 4.174207 9.418357 2.165306 34 H 4.045909 3.318163 3.932662 11.087490 2.198709 35 H 2.826212 5.329316 7.218626 9.362319 2.845344 36 H 4.087159 5.565236 7.048311 11.108712 2.785481 37 H 3.283408 6.432118 8.037181 10.194959 3.518417 38 H 3.789552 1.955363 4.093502 9.699046 1.947385 39 H 5.312558 3.618574 5.026590 11.573664 2.720136 40 H 7.600213 6.119318 5.845827 15.090239 4.741281 41 H 7.617602 5.381893 5.939586 14.049538 4.727916 42 H 6.399733 3.239110 2.152532 12.829264 4.032849 43 H 3.362963 7.398794 8.745727 7.767970 5.879040 44 H 7.108894 2.106050 2.152872 11.809225 5.000803 45 H 4.118722 8.312894 9.932574 5.643974 7.164560 46 H 2.455534 5.721239 7.879274 5.665598 4.826102 47 H 5.858997 9.678205 11.442024 3.498388 8.941534 48 H 4.854203 7.586930 9.732329 3.503401 7.224491 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856924 4.507792 17 C 3.586201 3.662135 1.400478 3.651906 4.947124 18 C 3.693102 4.459650 5.944433 4.303325 2.231790 19 C 4.457998 4.424019 2.457947 4.878291 5.847115 20 C 4.761919 4.829534 2.447150 4.710301 6.199296 21 C 4.941079 2.548306 3.663139 6.170617 5.464747 22 C 3.934240 4.625563 6.236000 4.770285 2.452552 23 C 5.091407 5.112155 2.804804 5.214092 6.554167 24 C 4.957893 5.563969 7.076571 5.360065 3.595841 25 C 5.686742 3.495985 4.290462 6.627010 6.184583 26 C 6.194403 6.714477 8.378526 6.636020 4.748973 27 C 5.233978 5.791950 7.081818 5.410637 4.130385 28 C 7.386265 7.832967 9.479927 7.714772 5.997410 29 C 6.598500 7.055426 8.351329 6.685474 5.518911 30 C 7.568435 7.989995 9.476289 7.744368 6.327921 31 C 8.945427 9.309618 10.775920 9.054209 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089329 2.839847 4.260677 3.137705 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796262 3.771562 39 H 3.774077 3.895031 2.132920 3.656858 4.977993 40 H 5.167465 5.105775 3.433306 5.655368 6.482976 41 H 5.645315 5.738288 3.432396 5.414082 7.059275 42 H 5.129772 2.887603 3.960044 6.446127 5.647553 43 H 4.968837 5.511728 7.240144 5.807235 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024444 45 H 6.384030 6.906558 8.651703 6.939495 4.881944 46 H 4.577294 5.181759 6.231808 4.653691 3.718301 47 H 8.327266 8.741161 10.466011 8.688272 6.895608 48 H 7.057960 7.474648 8.593896 7.015682 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800896 4.352644 6.837767 4.569118 5.043401 22 C 6.691863 7.346469 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941563 7.844907 1.474387 9.298041 9.216258 25 C 4.952644 4.418290 7.270855 5.637825 5.159939 26 C 9.160858 9.208750 2.518006 10.530112 10.575913 27 C 8.135040 7.619915 2.489249 9.445293 8.997572 28 C 10.354927 10.202242 3.790253 11.718134 11.583960 29 C 9.456142 8.788647 3.771493 10.750171 10.157293 30 C 10.496202 10.022487 4.287724 11.826988 11.402487 31 C 11.842533 11.241083 5.720094 13.159602 12.612416 32 H 2.750737 3.857302 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628378 5.486150 5.771442 34 H 2.902043 4.139861 4.791177 4.181590 5.135333 35 H 4.588927 3.870988 4.121350 5.613337 5.026832 36 H 3.402003 3.024747 5.370345 4.186844 3.872563 37 H 4.571191 4.651741 4.315638 5.534679 5.600015 38 H 4.050795 2.940723 4.957545 5.114391 4.265026 39 H 3.355168 1.083172 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721615 4.830638 7.109795 4.414799 5.398655 43 H 7.612517 8.387922 2.218439 8.951152 9.636120 44 H 5.844299 4.979468 7.978433 6.428704 5.631606 45 H 9.289296 9.603525 2.749890 10.658832 10.943141 46 H 7.369381 6.657677 2.675478 8.636583 8.025442 47 H 11.288155 11.233568 4.665551 12.659244 12.613424 48 H 9.790288 8.865468 4.638582 11.031535 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804315 2.546449 9.844817 0.000000 25 C 2.096058 7.722290 5.704809 7.931764 0.000000 26 C 8.866464 3.040589 11.151280 1.406465 9.065500 27 C 7.928722 3.785775 9.802041 1.406135 7.695595 28 C 9.885587 4.426587 12.256479 2.431518 9.867192 29 C 9.051150 4.970838 11.038163 2.431243 8.620530 30 C 9.976765 5.237712 12.213623 2.813531 9.671288 31 C 11.193342 6.646523 13.486263 4.245916 10.733957 32 H 4.986677 4.229908 4.847639 5.704626 6.082909 33 H 3.212807 3.871119 6.152574 4.633065 3.882066 34 H 2.658149 4.642352 5.125876 6.040118 4.151326 35 H 6.441963 4.883770 5.769502 4.927682 6.570756 36 H 6.205530 5.795621 4.359810 6.424044 6.645256 37 H 7.051431 4.633138 5.967350 5.385281 7.643518 38 H 3.709967 5.718067 5.167905 5.629200 3.182080 39 H 4.733814 7.337597 3.378697 7.476987 4.359053 40 H 5.075417 8.535150 2.164661 10.006484 6.379542 41 H 5.829385 9.484964 2.145790 9.896382 5.632467 42 H 1.080850 6.991688 5.196261 8.194226 3.154959 43 H 7.673276 1.079819 9.861363 2.953570 8.536802 44 H 3.140449 8.543303 6.307215 8.497100 1.081039 45 H 9.046921 2.744149 11.396701 2.166607 9.473595 46 H 7.308804 4.047833 8.896043 2.148702 6.968525 47 H 10.748584 5.087279 13.247584 3.414328 10.790034 48 H 9.353599 5.911640 11.188431 3.414062 8.691000 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417274 33 H 5.733650 4.909787 6.823700 6.145395 7.008908 34 H 7.083213 6.476364 8.293760 7.780472 8.610066 35 H 6.262556 4.725537 7.206747 5.914072 7.064963 36 H 7.717618 6.398435 8.780436 7.641863 8.755375 37 H 6.541031 5.591902 7.645919 6.848162 7.787930 38 H 6.965599 5.254140 7.809385 6.323624 7.537076 39 H 8.870159 7.072742 9.756064 8.149011 9.442417 40 H 11.179350 10.263176 12.416469 11.595524 12.615826 41 H 11.280765 9.549392 12.217304 10.632503 11.929673 42 H 9.188354 8.482227 10.289108 9.661919 10.512518 43 H 2.932052 4.329676 4.271319 5.333231 5.317428 44 H 9.627919 8.110067 10.316018 8.910196 9.992715 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324203 3.271140 0.000000 34 H 9.969290 2.631999 1.779506 0.000000 35 H 8.310307 3.063919 4.262854 4.761370 0.000000 36 H 10.038571 2.504685 4.730626 4.559516 1.776004 37 H 9.102759 2.483430 4.864427 4.903142 1.774367 38 H 8.700181 4.050710 2.602131 3.472969 3.491865 39 H 10.592182 4.314121 4.552822 4.598604 3.559429 40 H 13.975277 4.506072 6.160859 4.660338 6.484494 41 H 13.077553 5.801476 6.627303 6.136242 5.586589 42 H 11.776162 4.948295 3.598870 2.560377 6.873850 43 H 6.655946 5.164325 4.722175 5.433221 5.936489 44 H 10.955842 7.016596 4.777118 5.203772 7.172628 45 H 4.590950 6.867871 5.948293 7.113294 6.724858 46 H 4.608234 5.582589 4.415860 5.965823 3.871696 47 H 2.679506 8.980834 7.715782 9.136446 8.224856 48 H 2.681522 8.061401 6.627410 8.296551 6.131077 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164184 4.713442 2.454637 0.000000 40 H 4.993424 6.183434 6.090259 4.956631 0.000000 41 H 4.535130 6.302389 4.815644 2.503486 4.302640 42 H 6.467754 7.226495 4.536983 5.388228 4.703637 43 H 6.827655 5.588288 6.718534 8.400804 9.375079 44 H 7.335236 8.394377 3.709959 4.758055 7.205001 45 H 8.026150 6.748365 7.500523 9.376272 11.218926 46 H 5.569759 4.982420 4.337219 6.054034 9.507591 47 H 9.765318 8.558174 8.841849 10.813941 13.319403 48 H 7.888273 7.263608 6.398465 8.119455 11.935399 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531267 7.666841 0.000000 44 H 5.920343 4.170250 9.359239 0.000000 45 H 11.718162 9.246042 2.271327 10.118307 0.000000 46 H 8.531356 7.926999 4.798473 7.359547 4.300287 47 H 13.268181 11.104843 4.721840 11.245067 2.456556 48 H 10.575611 10.055096 6.354236 8.860024 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564920835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2863 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2833 2639. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000126 -0.000000538 -0.000000475 2 9 0.000000133 -0.000000841 -0.000000239 3 9 0.000000065 -0.000000082 -0.000000134 4 8 -0.000000091 0.000000310 0.000000081 5 7 -0.000000174 -0.000000322 0.000000664 6 7 -0.000000027 0.000000108 -0.000000185 7 7 -0.000000239 0.000000096 0.000000938 8 7 -0.000000333 -0.000000468 0.000001330 9 7 -0.000000216 0.000001176 0.000000146 10 6 0.000000085 -0.000000135 0.000000128 11 6 0.000000108 -0.000000122 -0.000000453 12 6 -0.000000027 -0.000000513 0.000000267 13 6 0.000000105 -0.000000079 0.000000051 14 6 0.000000170 0.000000210 -0.000000796 15 6 0.000000271 -0.000000436 -0.000000663 16 6 -0.000000031 -0.000000503 -0.000000012 17 6 -0.000000090 0.000000343 -0.000000085 18 6 0.000000094 0.000000007 -0.000000373 19 6 -0.000000009 -0.000000455 -0.000000355 20 6 -0.000000191 0.000000274 0.000000032 21 6 -0.000000149 -0.000000656 0.000001076 22 6 0.000000204 -0.000000834 -0.000000548 23 6 0.000000147 -0.000000100 0.000000087 24 6 0.000000073 0.000000142 -0.000000195 25 6 -0.000000201 -0.000000258 0.000001411 26 6 0.000000132 0.000000008 -0.000000383 27 6 -0.000000084 0.000000568 -0.000000144 28 6 -0.000000088 0.000000242 -0.000000210 29 6 -0.000000033 0.000000827 -0.000000019 30 6 -0.000000007 0.000000690 -0.000000025 31 6 0.000000038 0.000001016 -0.000000043 32 1 0.000000203 -0.000000453 -0.000000552 33 1 -0.000000050 -0.000000379 0.000000380 34 1 -0.000000027 -0.000000786 0.000000250 35 1 0.000000104 0.000000555 -0.000000662 36 1 0.000000136 0.000000294 -0.000000826 37 1 0.000000241 0.000000155 -0.000001111 38 1 -0.000000120 0.000000461 0.000000429 39 1 -0.000000018 0.000000630 0.000000096 40 1 0.000000193 -0.000000775 -0.000000264 41 1 -0.000000055 0.000000615 0.000000069 42 1 -0.000000163 -0.000001003 0.000000957 43 1 0.000000235 -0.000000829 -0.000000535 44 1 -0.000000412 0.000000166 0.000001618 45 1 0.000000128 -0.000000348 -0.000000416 46 1 -0.000000057 0.000000691 -0.000000103 47 1 0.000000044 0.000000138 -0.000000259 48 1 -0.000000142 0.000001191 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001618 RMS 0.000000469 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 0.000000039 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 29 DE= -2.86D-11 DEPred=-6.80D-12 R= 4.21D+00 Trust test= 4.21D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00240 0.00310 0.00470 0.00564 Eigenvalues --- 0.00656 0.00953 0.01223 0.01356 0.01452 Eigenvalues --- 0.01745 0.01846 0.01919 0.01995 0.02018 Eigenvalues --- 0.02082 0.02088 0.02106 0.02119 0.02129 Eigenvalues --- 0.02130 0.02144 0.02154 0.02162 0.02173 Eigenvalues --- 0.02193 0.02203 0.02227 0.02235 0.02252 Eigenvalues --- 0.02384 0.02445 0.02674 0.02858 0.03804 Eigenvalues --- 0.04744 0.04868 0.05191 0.05527 0.05617 Eigenvalues --- 0.05623 0.05808 0.05936 0.06413 0.07202 Eigenvalues --- 0.07784 0.08087 0.08237 0.09423 0.12406 Eigenvalues --- 0.14529 0.15110 0.15421 0.15978 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16041 0.16093 0.16104 0.16463 0.17363 Eigenvalues --- 0.17979 0.18683 0.19919 0.20932 0.21946 Eigenvalues --- 0.22434 0.22700 0.23059 0.23918 0.24100 Eigenvalues --- 0.24186 0.24423 0.24730 0.24975 0.24998 Eigenvalues --- 0.25150 0.25580 0.25766 0.25921 0.26525 Eigenvalues --- 0.26789 0.27309 0.28313 0.29199 0.30621 Eigenvalues --- 0.31452 0.31809 0.32791 0.34229 0.34428 Eigenvalues --- 0.34538 0.34640 0.34673 0.34833 0.35155 Eigenvalues --- 0.35251 0.35429 0.35456 0.35514 0.35536 Eigenvalues --- 0.35623 0.35681 0.35694 0.35948 0.36103 Eigenvalues --- 0.36148 0.40748 0.41190 0.41247 0.41915 Eigenvalues --- 0.42725 0.42884 0.44043 0.44373 0.45396 Eigenvalues --- 0.45603 0.46135 0.46580 0.46915 0.47116 Eigenvalues --- 0.47207 0.48018 0.48436 0.49435 0.50698 Eigenvalues --- 0.51607 0.53061 0.53588 0.54720 0.59434 Eigenvalues --- 0.62806 0.63987 1.25553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.26521228D-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= 1.05384975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 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0.00000 0.00000 0.00000 -0.00825 D85 0.00110 -0.00000 0.00000 -0.00001 -0.00001 0.00109 D86 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13631 D87 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D88 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -3.05552 -0.00000 0.00000 -0.00004 -0.00004 -3.05556 D90 0.08705 -0.00000 0.00000 -0.00004 -0.00004 0.08701 D91 0.09069 -0.00000 0.00000 -0.00005 -0.00005 0.09064 D92 -3.04992 -0.00000 0.00000 -0.00005 -0.00005 -3.04997 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 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0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.736815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801153 2.573662 2 9 0 -3.571807 -1.088439 1.762072 3 9 0 -7.055757 -1.114346 -1.388147 4 8 0 -0.881493 0.248946 -1.298831 5 7 0 -2.097696 2.061155 0.693437 6 7 0 1.545450 -1.031312 0.247028 7 7 0 -1.780921 2.763223 -0.430084 8 7 0 -3.429269 3.811260 0.714040 9 7 0 8.644193 1.043168 -1.642080 10 6 0 -1.567085 -0.226785 -0.158141 11 6 0 -0.895875 -1.588492 0.252268 12 6 0 -1.417774 0.807710 0.993753 13 6 0 -3.056457 -0.467852 -0.479200 14 6 0 -0.813846 -2.555115 -0.943463 15 6 0 0.473756 -1.417742 0.869459 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549059 -0.283554 -1.777166 18 6 0 2.657254 -1.002421 1.071293 19 6 0 -5.327665 -1.107730 0.209038 20 6 0 -4.888880 -0.495661 -2.100925 21 6 0 -3.082337 2.703238 1.354408 22 6 0 2.414600 -1.387446 2.368533 23 6 0 -5.757331 -0.904311 -1.097021 24 6 0 3.950184 -0.573003 0.507601 25 6 0 -2.610169 3.797928 -0.369589 26 6 0 5.138484 -0.616776 1.258715 27 6 0 4.007947 -0.103766 -0.816671 28 6 0 6.344632 -0.202491 0.711608 29 6 0 5.210086 0.312374 -1.373808 30 6 0 6.390329 0.267277 -0.612928 31 6 0 7.633471 0.695265 -1.181394 32 1 0 -1.542248 -2.027672 1.017392 33 1 0 -0.355614 1.018405 1.134294 34 1 0 -1.835896 0.425649 1.924259 35 1 0 -0.157223 -2.147931 -1.712964 36 1 0 -1.803881 -2.721140 -1.375117 37 1 0 -0.415027 -3.519412 -0.617083 38 1 0 -1.049491 1.210162 -1.366277 39 1 0 -2.849504 0.027241 -2.543516 40 1 0 -6.008121 -1.427823 0.988356 41 1 0 -5.258939 -0.349800 -3.109119 42 1 0 -3.501922 2.336893 2.280678 43 1 0 3.102666 -1.446922 3.198615 44 1 0 -2.616099 4.564915 -1.131392 45 1 0 5.127365 -0.983291 2.279633 46 1 0 3.094400 -0.070049 -1.398072 47 1 0 7.254705 -0.241870 1.300151 48 1 0 5.242818 0.673963 -2.395844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456570 0.000000 3 F 8.782200 4.697069 0.000000 4 O 4.676222 4.289000 6.323612 0.000000 5 N 5.154884 3.637984 6.244932 2.955061 0.000000 6 N 2.575969 5.337129 8.755653 3.149412 4.799495 7 N 6.022555 4.779971 6.616443 2.808075 1.362184 8 N 7.241511 5.012558 6.467782 4.820051 2.199176 9 N 9.388879 12.859342 15.849536 9.564900 11.039887 10 C 3.913955 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742958 2.970784 6.415186 2.419867 1.457261 13 C 5.059761 2.382019 4.151933 2.432295 2.947910 14 C 3.923030 4.132482 6.421450 2.827298 5.063365 15 C 1.768805 4.155934 7.866537 3.052218 4.329674 16 C 5.260094 1.363208 3.601203 3.752051 3.504369 17 C 6.303252 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267837 10.020177 4.439160 5.669023 19 C 6.559977 2.344210 2.353157 4.886991 4.550734 20 C 7.441397 4.124174 2.363510 4.154148 4.704942 21 C 6.039654 3.844812 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195341 5.921116 23 C 7.526502 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643280 11.181130 5.223400 6.599256 25 C 7.163512 5.417132 6.703070 4.055501 2.099770 26 C 4.730119 8.737563 12.488114 6.597776 7.736482 27 C 4.997736 8.066732 11.124451 4.925800 6.651780 28 C 6.107512 10.011201 13.594517 7.514157 8.740556 29 C 6.318624 9.429617 12.348548 6.092371 7.793293 30 C 6.798877 10.330670 13.539094 7.304122 8.773320 31 C 8.227313 11.721939 14.801718 8.527462 10.003812 32 H 2.781433 2.357078 6.084370 3.314283 4.139079 33 H 3.353843 3.895741 7.470158 2.605516 2.077627 34 H 3.475201 2.309145 6.371072 3.366068 2.063575 35 H 4.395669 4.985758 6.983092 2.537930 5.222318 36 H 4.792829 3.953888 5.492191 3.110953 5.218773 37 H 3.807227 4.640612 7.104800 3.857835 5.974242 38 H 5.275995 4.629494 6.440423 0.978115 2.462792 39 H 6.519094 4.506057 4.508953 2.339115 3.896137 40 H 6.953442 2.578651 2.616023 5.858762 5.248940 41 H 8.398245 5.207735 2.602850 4.774691 5.501417 42 H 5.941734 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836721 11.150899 6.243117 6.754723 44 H 8.099235 6.422299 7.213217 4.654512 3.141266 45 H 4.460954 8.715189 12.723924 7.101422 7.999136 46 H 4.925316 7.447278 10.203741 3.989903 5.989515 47 H 6.807331 10.869379 14.586894 8.555309 9.650877 48 H 7.140771 9.904138 12.468699 6.236286 8.084003 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635344 12.608811 0.000000 10 C 3.240263 3.009955 4.531472 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566553 2.446062 3.625694 10.404145 1.555421 13 C 4.692807 3.474082 4.457982 11.854985 1.542537 14 C 3.050495 5.429872 7.079440 10.143481 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733542 12.950512 2.585603 17 C 5.532678 3.771444 4.794575 12.265962 2.559821 18 C 1.384325 6.010957 7.768198 6.884059 4.467455 19 C 6.873645 5.288870 5.296735 14.257132 3.879799 20 C 6.870256 4.803274 5.348276 13.628008 3.857593 21 C 6.048931 2.209455 1.325951 12.216639 3.628888 22 C 2.320137 6.531670 7.994666 7.797483 4.856442 23 C 7.426521 5.450454 5.562052 14.542822 4.347263 24 C 2.461847 6.697405 8.586076 5.409885 5.568064 25 C 6.400856 1.327376 1.358438 11.656269 4.163058 26 C 3.755695 7.883820 9.659739 4.843554 6.864709 27 C 2.838254 6.471481 8.542990 4.846807 5.615138 28 C 4.892333 8.724880 10.565952 3.518451 7.959417 29 C 4.226365 7.468029 9.551950 3.521239 6.906416 30 C 5.089077 8.545906 10.523552 2.596356 7.985697 31 C 6.487330 9.668076 11.648446 1.163970 9.303088 32 H 3.334677 5.010472 6.143776 10.966605 2.150741 33 H 2.933024 2.742840 4.174207 9.418354 2.165306 34 H 4.045904 3.318163 3.932661 11.087487 2.198709 35 H 2.826217 5.329316 7.218627 9.362321 2.845344 36 H 4.087162 5.565236 7.048312 11.108714 2.785482 37 H 3.283413 6.432118 8.037182 10.194961 3.518417 38 H 3.789549 1.955363 4.093503 9.699045 1.947386 39 H 5.312560 3.618572 5.026589 11.573667 2.720136 40 H 7.600212 6.119319 5.845829 15.090238 4.741281 41 H 7.617604 5.381891 5.939583 14.049543 4.727916 42 H 6.399727 3.239110 2.152532 12.829258 4.032851 43 H 3.362963 7.398797 8.745728 7.767973 5.879041 44 H 7.108888 2.106050 2.152872 11.809220 5.000804 45 H 4.118726 8.312843 9.932511 5.643974 7.164545 46 H 2.455530 5.721292 7.879329 5.665598 4.826120 47 H 5.858999 9.678163 11.441970 3.498388 8.941522 48 H 4.854201 7.586972 9.732374 3.503402 7.224503 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947125 18 C 3.693103 4.459645 5.944432 4.303328 2.231791 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464746 22 C 3.934239 4.625562 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563963 7.076570 5.360068 3.595842 25 C 5.686742 3.495985 4.290462 6.627010 6.184583 26 C 6.194406 6.714454 8.378519 6.636036 4.748974 27 C 5.233977 5.791966 7.081825 5.410626 4.130384 28 C 7.386267 7.832947 9.479921 7.714785 5.997411 29 C 6.598498 7.055439 8.351335 6.685465 5.518910 30 C 7.568435 7.989991 9.476289 7.744371 6.327922 31 C 8.945428 9.309615 10.775920 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587046 34 H 2.781358 1.089330 2.839846 4.260677 3.137704 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796263 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414087 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647552 43 H 4.968836 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346990 7.024443 45 H 6.384035 6.906520 8.651692 6.939522 4.881947 46 H 4.577290 5.181795 6.231822 4.653666 3.718299 47 H 8.327269 8.741131 10.466002 8.688291 6.895609 48 H 7.057957 7.474673 8.593906 7.015663 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352644 6.837760 4.569119 5.043400 22 C 6.691861 7.346470 1.374757 8.042656 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844908 1.474387 9.298040 9.216260 25 C 4.952645 4.418289 7.270849 5.637826 5.159938 26 C 9.160851 9.208747 2.518006 10.530106 10.575911 27 C 8.135046 7.619922 2.489249 9.445298 8.997579 28 C 10.354920 10.202239 3.790253 11.718129 11.583958 29 C 9.456147 8.788654 3.771493 10.750176 10.157300 30 C 10.496201 10.022489 4.287725 11.826988 11.402489 31 C 11.842532 11.241085 5.720094 13.159602 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628372 5.486150 5.771442 34 H 2.902042 4.139859 4.791172 4.181588 5.135331 35 H 4.588928 3.870991 4.121354 5.613339 5.026837 36 H 3.402005 3.024751 5.370348 4.186847 3.872567 37 H 4.571192 4.651744 4.315643 5.534681 5.600019 38 H 4.050796 2.940723 4.957543 5.114392 4.265026 39 H 3.355168 1.083173 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830638 7.109787 4.414800 5.398654 43 H 7.612515 8.387924 2.218439 8.951150 9.636121 44 H 5.844301 4.979467 7.978427 6.428705 5.631604 45 H 9.289284 9.603519 2.749891 10.658822 10.943136 46 H 7.369393 6.657690 2.675478 8.636594 8.025453 47 H 11.288144 11.233562 4.665551 12.659236 12.613420 48 H 9.790298 8.865478 4.638583 11.031543 10.203250 21 22 23 24 25 21 C 0.000000 22 C 6.926648 0.000000 23 C 5.116591 8.889541 0.000000 24 C 7.804306 2.546450 9.844818 0.000000 25 C 2.096058 7.722288 5.704808 7.931756 0.000000 26 C 8.866428 3.040588 11.151276 1.406466 9.065463 27 C 7.928743 3.785777 9.802047 1.406135 7.695620 28 C 9.885554 4.426587 12.256476 2.431518 9.867158 29 C 9.051169 4.970840 11.038169 2.431243 8.620553 30 C 9.976758 5.237713 12.213624 2.813532 9.671281 31 C 11.193336 6.646524 13.486265 4.245917 10.733951 32 H 4.986678 4.229907 4.847640 5.704626 6.082910 33 H 3.212807 3.871118 6.152573 4.633058 3.882066 34 H 2.658149 4.642350 5.125873 6.040112 4.151326 35 H 6.441964 4.883771 5.769505 4.927687 6.570756 36 H 6.205532 5.795621 4.359814 6.424047 6.645257 37 H 7.051432 4.633138 5.967354 5.385287 7.643519 38 H 3.709968 5.718068 5.167906 5.629197 3.182081 39 H 4.733813 7.337598 3.378697 7.476989 4.359051 40 H 5.075419 8.535147 2.164661 10.006482 6.379543 41 H 5.829383 9.484966 2.145790 9.896385 5.632464 42 H 1.080850 6.991685 5.196261 8.194217 3.154959 43 H 7.673277 1.079819 9.861362 2.953571 8.536804 44 H 3.140449 8.543302 6.307214 8.497092 1.081039 45 H 9.046863 2.744147 11.396694 2.166607 9.473535 46 H 7.308853 4.047836 8.896053 2.148702 6.968582 47 H 10.748536 5.087278 13.247579 3.414328 10.789983 48 H 9.353638 5.911642 11.188439 3.414062 8.691046 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101091 7.535759 8.417274 33 H 5.733621 4.909806 6.823676 6.145410 7.008903 34 H 7.083190 6.476378 8.293740 7.780485 8.610063 35 H 6.262573 4.725525 7.206761 5.914062 7.064966 36 H 7.717632 6.398425 8.780449 7.641855 8.755378 37 H 6.541056 5.591885 7.645939 6.848147 7.787933 38 H 6.965582 5.254156 7.809370 6.323637 7.537075 39 H 8.870157 7.072750 9.756062 8.149019 9.442420 40 H 11.179343 10.263180 12.416462 11.595528 12.615825 41 H 11.280765 9.549399 12.217304 10.632510 11.929677 42 H 9.188318 8.482247 10.289076 9.661937 10.512511 43 H 2.932049 4.329679 4.271318 5.333235 5.317431 44 H 9.627881 8.110093 10.315983 8.910221 9.992709 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271139 0.000000 34 H 9.969287 2.631999 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102762 2.483430 4.864426 4.903142 1.774367 38 H 8.700180 4.050710 2.602132 3.472970 3.491865 39 H 10.592185 4.314122 4.552821 4.598602 3.559433 40 H 13.975276 4.506072 6.160858 4.660336 6.484496 41 H 13.077558 5.801477 6.627302 6.136239 5.586594 42 H 11.776156 4.948297 3.598869 2.560377 6.873851 43 H 6.655948 5.164323 4.722177 5.433222 5.936489 44 H 10.955837 7.016597 4.777118 5.203772 7.172628 45 H 4.590950 6.867876 5.948247 7.113256 6.724885 46 H 4.608234 5.582585 4.415904 5.965854 3.871666 47 H 2.679506 8.980836 7.715747 9.136417 8.224877 48 H 2.681522 8.061398 6.627440 8.296574 6.131057 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164188 4.713445 2.454636 0.000000 40 H 4.993426 6.183436 6.090260 4.956631 0.000000 41 H 4.535135 6.302394 4.815644 2.503486 4.302640 42 H 6.467757 7.226497 4.536984 5.388227 4.703639 43 H 6.827654 5.588286 6.718537 8.400807 9.375076 44 H 7.335237 8.394378 3.709959 4.758052 7.205002 45 H 8.026175 6.748407 7.500497 9.376267 11.218915 46 H 5.569736 4.982382 4.337255 6.054048 9.507601 47 H 9.765337 8.558204 8.841827 10.813937 13.319393 48 H 7.888256 7.263581 6.398490 8.119467 11.935407 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666840 0.000000 44 H 5.920341 4.170250 9.359242 0.000000 45 H 11.718160 9.245984 2.271319 10.118246 0.000000 46 H 8.531366 7.927044 4.798477 7.359606 4.300288 47 H 13.268179 11.104795 4.721837 11.245014 2.456555 48 H 10.575621 10.055132 6.354241 8.860075 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565646125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 502. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3410 3229. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 502. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2871 1675. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000326 -0.000001105 -0.000000632 2 9 0.000000114 -0.000000858 -0.000000186 3 9 -0.000000126 -0.000000120 -0.000000152 4 8 -0.000000086 0.000000399 0.000000191 5 7 -0.000000185 -0.000000320 0.000000796 6 7 0.000000151 -0.000000150 -0.000000386 7 7 -0.000000304 -0.000000118 0.000001150 8 7 -0.000000333 -0.000000460 0.000001418 9 7 -0.000000163 0.000001197 0.000000122 10 6 -0.000000116 -0.000000042 -0.000000028 11 6 0.000000117 -0.000000152 -0.000000506 12 6 -0.000000053 -0.000000336 0.000000324 13 6 -0.000000127 -0.000000092 -0.000000172 14 6 0.000000138 0.000000280 -0.000000756 15 6 0.000000008 0.000000096 -0.000000391 16 6 0.000000355 -0.000000387 -0.000000298 17 6 0.000000044 0.000000279 0.000000234 18 6 0.000000196 -0.000000268 -0.000000324 19 6 0.000000034 -0.000000513 -0.000000058 20 6 0.000000145 0.000000350 -0.000000024 21 6 -0.000000014 -0.000000863 0.000000948 22 6 0.000000106 -0.000000304 -0.000000485 23 6 0.000000067 -0.000000062 -0.000000166 24 6 -0.000000005 0.000000104 -0.000000371 25 6 -0.000000261 -0.000000004 0.000001224 26 6 -0.000000041 -0.000000035 -0.000000305 27 6 -0.000000013 0.000000552 -0.000000035 28 6 0.000000063 0.000000208 -0.000000150 29 6 -0.000000228 0.000000864 -0.000000041 30 6 -0.000000134 0.000000681 -0.000000095 31 6 0.000000129 0.000001042 -0.000000065 32 1 0.000000190 -0.000000475 -0.000000596 33 1 -0.000000077 -0.000000393 0.000000380 34 1 0.000000040 -0.000000756 0.000000199 35 1 0.000000105 0.000000541 -0.000000659 36 1 0.000000189 0.000000321 -0.000000790 37 1 0.000000254 0.000000159 -0.000001107 38 1 -0.000000119 0.000000276 0.000000486 39 1 -0.000000162 0.000000573 0.000000183 40 1 0.000000087 -0.000000805 -0.000000209 41 1 -0.000000091 0.000000600 0.000000085 42 1 -0.000000118 -0.000000996 0.000000874 43 1 0.000000173 -0.000000773 -0.000000553 44 1 -0.000000408 0.000000200 0.000001585 45 1 0.000000154 -0.000000377 -0.000000442 46 1 -0.000000019 0.000000718 -0.000000067 47 1 0.000000109 0.000000114 -0.000000253 48 1 -0.000000112 0.000001210 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001585 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000056 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 30 DE= 4.14D-11 DEPred=-7.74D-12 R=-5.35D+00 Trust test=-5.35D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00241 0.00298 0.00453 0.00580 Eigenvalues --- 0.00657 0.00955 0.01220 0.01384 0.01451 Eigenvalues --- 0.01746 0.01854 0.01930 0.01995 0.02018 Eigenvalues --- 0.02082 0.02091 0.02103 0.02119 0.02129 Eigenvalues --- 0.02132 0.02145 0.02155 0.02162 0.02174 Eigenvalues --- 0.02193 0.02202 0.02227 0.02235 0.02251 Eigenvalues --- 0.02389 0.02446 0.02670 0.02858 0.03805 Eigenvalues --- 0.04743 0.04872 0.05190 0.05527 0.05613 Eigenvalues --- 0.05627 0.05822 0.05946 0.06409 0.07207 Eigenvalues --- 0.07763 0.08085 0.08221 0.09428 0.12382 Eigenvalues --- 0.14505 0.15145 0.15343 0.15980 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16009 Eigenvalues --- 0.16035 0.16100 0.16107 0.16411 0.17345 Eigenvalues --- 0.17939 0.18666 0.20113 0.21342 0.21945 Eigenvalues --- 0.22436 0.22702 0.23036 0.23952 0.24087 Eigenvalues --- 0.24191 0.24430 0.24736 0.24978 0.24999 Eigenvalues --- 0.25166 0.25599 0.25762 0.25930 0.26514 Eigenvalues --- 0.26777 0.27299 0.28349 0.29217 0.30633 Eigenvalues --- 0.31463 0.31803 0.32908 0.34178 0.34429 Eigenvalues --- 0.34538 0.34636 0.34677 0.34840 0.35160 Eigenvalues --- 0.35259 0.35430 0.35471 0.35514 0.35537 Eigenvalues --- 0.35621 0.35667 0.35689 0.35935 0.36101 Eigenvalues --- 0.36153 0.40865 0.41235 0.41281 0.41912 Eigenvalues --- 0.42703 0.42819 0.43918 0.44482 0.45392 Eigenvalues --- 0.45612 0.46110 0.46536 0.46935 0.47130 Eigenvalues --- 0.47293 0.48036 0.48503 0.49410 0.50722 Eigenvalues --- 0.51600 0.53129 0.53641 0.54742 0.59426 Eigenvalues --- 0.62703 0.63992 1.25571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.96765761D-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: 0.32699 0.67301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 -0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 0.00000 2.57609 R4 2.54572 0.00000 -0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 -0.00000 0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 -0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 -0.00000 0.00000 -0.00000 2.90973 R20 2.85716 0.00000 -0.00000 0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 -0.00000 0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 -0.00000 0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R28 2.06616 0.00000 -0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 -0.00000 0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 -0.00000 0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 -0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 -0.00000 0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 -0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 -0.00000 0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 -0.00000 0.00000 2.62240 R44 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 -0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 -0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 -0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 -0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R51 2.70682 0.00000 -0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 -0.00000 0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 -0.00000 0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 -0.00000 0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 -0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 0.00000 1.79188 A9 1.87029 -0.00000 -0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 -0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 -0.00000 0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 -0.00000 0.00000 1.92918 A15 1.94298 -0.00000 -0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 -0.00000 0.00000 0.00000 1.85254 A18 1.91733 -0.00000 -0.00000 0.00000 -0.00000 1.91733 A19 1.89935 0.00000 -0.00000 -0.00000 -0.00000 1.89935 A20 1.87041 -0.00000 0.00000 -0.00000 0.00000 1.87042 A21 1.95483 -0.00000 -0.00000 0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 0.00000 0.00000 -0.00000 0.00000 1.87405 A24 1.89339 0.00000 -0.00000 0.00000 0.00000 1.89339 A25 1.94172 0.00000 0.00000 -0.00000 0.00000 1.94172 A26 1.90827 -0.00000 -0.00000 0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 -0.00000 0.00000 -0.00000 2.02741 A30 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 0.00000 1.90027 A34 1.89688 -0.00000 -0.00000 0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 -0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 0.00000 2.10745 A38 2.19657 0.00000 -0.00000 0.00000 -0.00000 2.19657 A39 2.08102 0.00000 -0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 -0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 0.00000 0.00000 -0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 -0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 0.00000 2.05591 A44 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 -0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 0.00000 2.07456 A47 2.21070 0.00000 -0.00000 0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 -0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 -0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 0.00000 2.06879 A52 2.12176 0.00000 0.00000 -0.00000 0.00000 2.12176 A53 2.09263 -0.00000 -0.00000 0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 -0.00000 0.00000 1.93071 A55 2.14372 -0.00000 -0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 0.00000 -0.00000 0.00000 -0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 -0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 -0.00000 -0.00000 0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 -0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 -0.00000 0.00000 0.00000 2.08665 A65 2.06989 0.00000 0.00000 -0.00000 0.00000 2.06989 A66 2.00501 -0.00000 -0.00000 0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 -0.00000 0.00000 -0.00000 2.11122 A70 2.09956 0.00000 -0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 -0.00000 0.00000 2.07239 A72 2.10990 0.00000 -0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 0.00000 2.10052 A75 2.09366 -0.00000 -0.00000 0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 -0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 -0.00000 0.00000 2.08984 A78 2.09471 0.00000 -0.00000 0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 -0.00000 0.00000 2.09907 A80 2.08940 -0.00000 -0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 -0.00000 0.00000 2.08698 A82 2.09656 0.00000 -0.00000 0.00000 0.00000 2.09656 A83 2.09965 0.00000 -0.00000 0.00000 -0.00000 2.09965 A84 3.14047 0.00000 -0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 0.00000 0.00000 -0.00000 0.00000 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 -0.00000 -0.00000 0.00000 -0.00000 -0.00389 D4 3.13392 -0.00000 -0.00001 0.00000 -0.00000 3.13391 D5 -2.78352 -0.00000 -0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.531377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801145 2.573668 2 9 0 -3.571808 -1.088434 1.762075 3 9 0 -7.055756 -1.114354 -1.388148 4 8 0 -0.881493 0.248943 -1.298830 5 7 0 -2.097698 2.061158 0.693431 6 7 0 1.545451 -1.031312 0.247031 7 7 0 -1.780922 2.763223 -0.430092 8 7 0 -3.429271 3.811262 0.714027 9 7 0 8.644192 1.043169 -1.642080 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252274 12 6 0 -1.417776 0.807714 0.993751 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813845 -2.555116 -0.943455 15 6 0 0.473757 -1.417738 0.869464 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549058 -0.283560 -1.777166 18 6 0 2.657254 -1.002419 1.071296 19 6 0 -5.327664 -1.107732 0.209039 20 6 0 -4.888879 -0.495669 -2.100925 21 6 0 -3.082340 2.703242 1.354399 22 6 0 2.414601 -1.387439 2.368537 23 6 0 -5.757330 -0.904316 -1.097021 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610171 3.797928 -0.369601 26 6 0 5.138491 -0.616810 1.258704 27 6 0 4.007941 -0.103734 -0.816659 28 6 0 6.344639 -0.202525 0.711597 29 6 0 5.210080 0.312407 -1.373796 30 6 0 6.390329 0.267277 -0.612928 31 6 0 7.633470 0.695266 -1.181394 32 1 0 -1.542248 -2.027668 1.017398 33 1 0 -0.355616 1.018410 1.134293 34 1 0 -1.835899 0.425655 1.924258 35 1 0 -0.157222 -2.147933 -1.712957 36 1 0 -1.803879 -2.721143 -1.375109 37 1 0 -0.415026 -3.519412 -0.617074 38 1 0 -1.049491 1.210160 -1.366279 39 1 0 -2.849503 0.027233 -2.543516 40 1 0 -6.008121 -1.427824 0.988357 41 1 0 -5.258937 -0.349811 -3.109120 42 1 0 -3.501926 2.336900 2.280670 43 1 0 3.102666 -1.446908 3.198620 44 1 0 -2.616099 4.564912 -1.131405 45 1 0 5.127377 -0.983354 2.279611 46 1 0 3.094389 -0.069992 -1.398051 47 1 0 7.254717 -0.241930 1.300129 48 1 0 5.242807 0.674022 -2.395823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676222 4.288999 6.323613 0.000000 5 N 5.154886 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799497 7 N 6.022556 4.779972 6.616445 2.808074 1.362184 8 N 7.241513 5.012559 6.467783 4.820050 2.199176 9 N 9.388879 12.859342 15.849535 9.564899 11.039888 10 C 3.913955 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742960 2.970784 6.415186 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421448 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504370 17 C 6.303253 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020177 4.439160 5.669026 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441397 4.124174 2.363510 4.154148 4.704942 21 C 6.039657 3.844813 6.154969 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195340 5.921118 23 C 7.526503 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643282 11.181129 5.223400 6.599260 25 C 7.163514 5.417132 6.703072 4.055501 2.099770 26 C 4.730119 8.737570 12.488116 6.597781 7.736503 27 C 4.997736 8.066728 11.124447 4.925793 6.651763 28 C 6.107512 10.011207 13.594519 7.514161 8.740574 29 C 6.318623 9.429613 12.348545 6.092364 7.793277 30 C 6.798876 10.330671 13.539094 7.304121 8.773322 31 C 8.227312 11.721940 14.801717 8.527461 10.003812 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353844 3.895741 7.470158 2.605516 2.077626 34 H 3.475204 2.309145 6.371073 3.366068 2.063576 35 H 4.395669 4.985758 6.983091 2.537930 5.222317 36 H 4.792829 3.953888 5.492189 3.110953 5.218773 37 H 3.807226 4.640612 7.104798 3.857835 5.974242 38 H 5.275995 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941738 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243116 6.754724 44 H 8.099237 6.422300 7.213219 4.654512 3.141266 45 H 4.460954 8.715200 12.723928 7.101431 7.999171 46 H 4.925315 7.447268 10.203735 3.989887 5.989479 47 H 6.807331 10.869388 14.586897 8.555317 9.650904 48 H 7.140770 9.904131 12.468694 6.236275 8.083974 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635343 12.608811 0.000000 10 C 3.240263 3.009955 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566555 2.446062 3.625694 10.404146 1.555421 13 C 4.692808 3.474083 4.457982 11.854985 1.542536 14 C 3.050494 5.429871 7.079440 10.143481 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950512 2.585603 17 C 5.532678 3.771444 4.794575 12.265961 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467457 19 C 6.873645 5.288871 5.296736 14.257132 3.879799 20 C 6.870255 4.803276 5.348277 13.628007 3.857593 21 C 6.048933 2.209455 1.325951 12.216640 3.628888 22 C 2.320137 6.531671 7.994669 7.797482 4.856443 23 C 7.426521 5.450455 5.562053 14.542821 4.347263 24 C 2.461847 6.697408 8.586080 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656268 4.163058 26 C 3.755694 7.883840 9.659765 4.843554 6.864716 27 C 2.838255 6.471461 8.542969 4.846807 5.615132 28 C 4.892333 8.724899 10.565974 3.518451 7.959423 29 C 4.226366 7.468010 9.551930 3.521239 6.906411 30 C 5.089077 8.545906 10.523554 2.596356 7.985698 31 C 6.487330 9.668076 11.648447 1.163970 9.303088 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933027 2.742839 4.174207 9.418355 2.165306 34 H 4.045907 3.318163 3.932662 11.087489 2.198709 35 H 2.826215 5.329315 7.218626 9.362321 2.845344 36 H 4.087160 5.565236 7.048312 11.108714 2.785481 37 H 3.283411 6.432118 8.037182 10.194961 3.518417 38 H 3.789550 1.955363 4.093502 9.699044 1.947386 39 H 5.312559 3.618572 5.026589 11.573666 2.720136 40 H 7.600212 6.119320 5.845831 15.090239 4.741281 41 H 7.617603 5.381892 5.939584 14.049541 4.727916 42 H 6.399730 3.239110 2.152532 12.829260 4.032850 43 H 3.362963 7.398796 8.745728 7.767971 5.879041 44 H 7.108889 2.106050 2.152872 11.809218 5.000804 45 H 4.118723 8.312877 9.932554 5.643975 7.164556 46 H 2.455533 5.721251 7.879286 5.665598 4.826106 47 H 5.858998 9.678191 11.442005 3.498389 8.941531 48 H 4.854203 7.586938 9.732337 3.503402 7.224494 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710303 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563967 7.076571 5.360066 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194404 6.714470 8.378524 6.636026 4.748973 27 C 5.233978 5.791953 7.081820 5.410634 4.130384 28 C 7.386266 7.832961 9.479925 7.714776 5.997410 29 C 6.598499 7.055428 8.351331 6.685473 5.518911 30 C 7.568435 7.989993 9.476289 7.744370 6.327921 31 C 8.945428 9.309616 10.775920 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895030 2.132920 3.656860 4.977994 40 H 5.167465 5.105774 3.433306 5.655368 6.482976 41 H 5.645317 5.738287 3.432396 5.414085 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647554 43 H 4.968837 5.511730 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384031 6.906547 8.651700 6.939503 4.881945 46 H 4.577293 5.181767 6.231812 4.653685 3.718300 47 H 8.327267 8.741152 10.466009 8.688278 6.895608 48 H 7.057959 7.474653 8.593899 7.015677 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800899 4.352644 6.837764 4.569120 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216259 25 C 4.952646 4.418290 7.270852 5.637827 5.159939 26 C 9.160856 9.208750 2.518006 10.530110 10.575913 27 C 8.135042 7.619917 2.489249 9.445295 8.997575 28 C 10.354925 10.202242 3.790253 11.718133 11.583960 29 C 9.456143 8.788650 3.771493 10.750172 10.157296 30 C 10.496201 10.022489 4.287725 11.826988 11.402489 31 C 11.842533 11.241084 5.720094 13.159602 12.612418 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902042 4.139859 4.791176 4.181588 5.135331 35 H 4.588927 3.870990 4.121352 5.613338 5.026835 36 H 3.402004 3.024749 5.370347 4.186846 3.872565 37 H 4.571191 4.651743 4.315640 5.534680 5.600017 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109792 4.414801 5.398654 43 H 7.612516 8.387923 2.218439 8.951151 9.636121 44 H 5.844302 4.979468 7.978429 6.428707 5.631606 45 H 9.289292 9.603524 2.749890 10.658829 10.943140 46 H 7.369384 6.657681 2.675478 8.636586 8.025446 47 H 11.288151 11.233567 4.665551 12.659242 12.613424 48 H 9.790290 8.865471 4.638583 11.031537 10.203244 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804310 2.546449 9.844818 0.000000 25 C 2.096058 7.722289 5.704810 7.931759 0.000000 26 C 8.866452 3.040589 11.151279 1.406465 9.065487 27 C 7.928725 3.785776 9.802043 1.406135 7.695598 28 C 9.885575 4.426587 12.256479 2.431518 9.867179 29 C 9.051152 4.970838 11.038166 2.431243 8.620532 30 C 9.976760 5.237712 12.213623 2.813532 9.671282 31 C 11.193337 6.646524 13.486264 4.245917 10.733951 32 H 4.986679 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871120 6.152573 4.633062 3.882065 34 H 2.658149 4.642353 5.125873 6.040116 4.151326 35 H 6.441963 4.883770 5.769504 4.927684 6.570755 36 H 6.205532 5.795621 4.359812 6.424045 6.645256 37 H 7.051432 4.633138 5.967352 5.385284 7.643518 38 H 3.709967 5.718068 5.167906 5.629197 3.182080 39 H 4.733812 7.337598 3.378697 7.476989 4.359051 40 H 5.075420 8.535149 2.164661 10.006483 6.379545 41 H 5.829384 9.484966 2.145790 9.896384 5.632466 42 H 1.080850 6.991688 5.196261 8.194222 3.154959 43 H 7.673278 1.079819 9.861363 2.953570 8.536804 44 H 3.140449 8.543303 6.307216 8.497095 1.081039 45 H 9.046903 2.744148 11.396699 2.166607 9.473575 46 H 7.308815 4.047834 8.896047 2.148702 6.968537 47 H 10.748568 5.087279 13.247583 3.414328 10.790016 48 H 9.353607 5.911641 11.188434 3.414062 8.691008 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417274 33 H 5.733641 4.909791 6.823692 6.145398 7.008905 34 H 7.083207 6.476368 8.293754 7.780475 8.610065 35 H 6.262562 4.725535 7.206752 5.914071 7.064965 36 H 7.717623 6.398433 8.780440 7.641862 8.755377 37 H 6.541039 5.591898 7.645926 6.848159 7.787932 38 H 6.965593 5.254143 7.809379 6.323626 7.537074 39 H 8.870159 7.072745 9.756064 8.149014 9.442419 40 H 11.179347 10.263176 12.416466 11.595525 12.615825 41 H 11.280766 9.549396 12.217305 10.632506 11.929676 42 H 9.188342 8.482231 10.289097 9.661922 10.512514 43 H 2.932051 4.329677 4.271318 5.333232 5.317429 44 H 9.627905 8.110070 10.316004 8.910198 9.992709 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271139 0.000000 34 H 9.969289 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102762 2.483430 4.864427 4.903142 1.774367 38 H 8.700179 4.050710 2.602132 3.472969 3.491865 39 H 10.592184 4.314122 4.552821 4.598602 3.559432 40 H 13.975276 4.506072 6.160858 4.660336 6.484495 41 H 13.077556 5.801477 6.627303 6.136239 5.586592 42 H 11.776158 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164324 4.722177 5.433224 5.936488 44 H 10.955836 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867872 5.948280 7.113283 6.724866 46 H 4.608234 5.582588 4.415871 5.965831 3.871689 47 H 2.679506 8.980834 7.715771 9.136438 8.224863 48 H 2.681522 8.061400 6.627417 8.296557 6.131072 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993425 6.183435 6.090261 4.956631 0.000000 41 H 4.535133 6.302392 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703640 43 H 6.827654 5.588287 6.718536 8.400806 9.375077 44 H 7.335236 8.394377 3.709959 4.758053 7.205004 45 H 8.026158 6.748378 7.500515 9.376271 11.218922 46 H 5.569754 4.982411 4.337227 6.054039 9.507594 47 H 9.765324 8.558183 8.841842 10.813940 13.319400 48 H 7.888269 7.263602 6.398470 8.119459 11.935401 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666843 0.000000 44 H 5.920342 4.170250 9.359241 0.000000 45 H 11.718162 9.246024 2.271324 10.118287 0.000000 46 H 8.531360 7.927010 4.798474 7.359559 4.300287 47 H 13.268181 11.104827 4.721839 11.245048 2.456556 48 H 10.575616 10.055103 6.354238 8.860033 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565106927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1279 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 61. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2754 1990. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000211 -0.000000923 -0.000000590 2 9 0.000000135 -0.000000849 -0.000000218 3 9 0.000000122 -0.000000075 -0.000000105 4 8 -0.000000052 0.000000316 0.000000117 5 7 -0.000000109 -0.000000408 0.000000736 6 7 0.000000080 -0.000000048 -0.000000327 7 7 -0.000000220 0.000000091 0.000000918 8 7 -0.000000253 -0.000000516 0.000001378 9 7 -0.000000156 0.000001194 0.000000123 10 6 0.000000076 -0.000000066 -0.000000001 11 6 0.000000128 -0.000000145 -0.000000446 12 6 -0.000000017 -0.000000476 0.000000338 13 6 0.000000095 -0.000000075 0.000000050 14 6 0.000000177 0.000000232 -0.000000764 15 6 0.000000160 -0.000000096 -0.000000464 16 6 -0.000000070 -0.000000514 -0.000000061 17 6 -0.000000101 0.000000322 -0.000000079 18 6 0.000000062 -0.000000171 -0.000000450 19 6 0.000000093 -0.000000458 -0.000000249 20 6 -0.000000113 0.000000285 0.000000042 21 6 -0.000000279 -0.000000595 0.000001049 22 6 0.000000165 -0.000000494 -0.000000460 23 6 0.000000005 -0.000000102 -0.000000044 24 6 0.000000089 0.000000116 -0.000000223 25 6 -0.000000309 -0.000000141 0.000001373 26 6 0.000000093 -0.000000003 -0.000000347 27 6 -0.000000052 0.000000569 -0.000000124 28 6 -0.000000003 0.000000246 -0.000000211 29 6 -0.000000064 0.000000856 -0.000000039 30 6 -0.000000047 0.000000674 -0.000000029 31 6 -0.000000052 0.000000990 0.000000000 32 1 0.000000166 -0.000000453 -0.000000581 33 1 -0.000000046 -0.000000396 0.000000373 34 1 0.000000001 -0.000000777 0.000000240 35 1 0.000000111 0.000000553 -0.000000669 36 1 0.000000145 0.000000308 -0.000000808 37 1 0.000000241 0.000000172 -0.000001104 38 1 -0.000000162 0.000000391 0.000000479 39 1 -0.000000051 0.000000621 0.000000108 40 1 0.000000156 -0.000000778 -0.000000269 41 1 -0.000000058 0.000000613 0.000000076 42 1 -0.000000114 -0.000001022 0.000000906 43 1 0.000000207 -0.000000799 -0.000000517 44 1 -0.000000392 0.000000158 0.000001608 45 1 0.000000133 -0.000000337 -0.000000448 46 1 -0.000000048 0.000000684 -0.000000094 47 1 0.000000048 0.000000145 -0.000000269 48 1 -0.000000129 0.000001181 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001608 RMS 0.000000465 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 0.000000024 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 31 DE= -4.68D-11 DEPred=-1.53D-11 R= 3.06D+00 Trust test= 3.06D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00240 0.00310 0.00475 0.00566 Eigenvalues --- 0.00662 0.00952 0.01218 0.01368 0.01454 Eigenvalues --- 0.01745 0.01850 0.01923 0.01995 0.02018 Eigenvalues --- 0.02082 0.02089 0.02096 0.02120 0.02128 Eigenvalues --- 0.02131 0.02141 0.02157 0.02162 0.02174 Eigenvalues --- 0.02193 0.02202 0.02227 0.02234 0.02251 Eigenvalues --- 0.02379 0.02445 0.02670 0.02860 0.03804 Eigenvalues --- 0.04741 0.04863 0.05190 0.05528 0.05616 Eigenvalues --- 0.05623 0.05815 0.05926 0.06415 0.07181 Eigenvalues --- 0.07792 0.08085 0.08238 0.09420 0.12401 Eigenvalues --- 0.14479 0.15042 0.15413 0.15980 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16043 0.16098 0.16102 0.16439 0.17359 Eigenvalues --- 0.17972 0.18669 0.19952 0.20781 0.21946 Eigenvalues --- 0.22434 0.22701 0.23038 0.23910 0.24097 Eigenvalues --- 0.24180 0.24429 0.24732 0.24973 0.24999 Eigenvalues --- 0.25153 0.25566 0.25767 0.25903 0.26531 Eigenvalues --- 0.26829 0.27309 0.28287 0.29166 0.30636 Eigenvalues --- 0.31452 0.31808 0.32722 0.34274 0.34427 Eigenvalues --- 0.34538 0.34643 0.34678 0.34834 0.35153 Eigenvalues --- 0.35245 0.35430 0.35466 0.35509 0.35536 Eigenvalues --- 0.35624 0.35683 0.35707 0.35948 0.36092 Eigenvalues --- 0.36141 0.40762 0.41093 0.41276 0.41918 Eigenvalues --- 0.42765 0.42849 0.44092 0.44311 0.45380 Eigenvalues --- 0.45613 0.46146 0.46576 0.46919 0.47112 Eigenvalues --- 0.47202 0.48019 0.48449 0.49443 0.50752 Eigenvalues --- 0.51609 0.53070 0.53528 0.54736 0.59452 Eigenvalues --- 0.62907 0.63940 1.25588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.27691795D-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: 0.76283 0.23717 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 -0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 -0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 -0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 -0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 -0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 -0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 -0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 -0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 -0.00000 0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 -0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 -0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 -0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 -0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 -0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.012514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801150 2.573665 2 9 0 -3.571809 -1.088436 1.762074 3 9 0 -7.055756 -1.114353 -1.388149 4 8 0 -0.881493 0.248945 -1.298830 5 7 0 -2.097698 2.061158 0.693433 6 7 0 1.545451 -1.031313 0.247030 7 7 0 -1.780923 2.763224 -0.430089 8 7 0 -3.429272 3.811261 0.714031 9 7 0 8.644193 1.043168 -1.642081 10 6 0 -1.567085 -0.226784 -0.158140 11 6 0 -0.895875 -1.588490 0.252272 12 6 0 -1.417776 0.807714 0.993752 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813845 -2.555115 -0.943457 15 6 0 0.473757 -1.417739 0.869463 16 6 0 -3.985249 -0.883654 0.479317 17 6 0 -3.549058 -0.283558 -1.777166 18 6 0 2.657255 -1.002420 1.071295 19 6 0 -5.327664 -1.107732 0.209038 20 6 0 -4.888879 -0.495667 -2.100925 21 6 0 -3.082340 2.703241 1.354402 22 6 0 2.414600 -1.387440 2.368536 23 6 0 -5.757330 -0.904315 -1.097022 24 6 0 3.950185 -0.573005 0.507601 25 6 0 -2.610171 3.797928 -0.369597 26 6 0 5.138490 -0.616801 1.258707 27 6 0 4.007943 -0.103744 -0.816662 28 6 0 6.344638 -0.202516 0.711600 29 6 0 5.210082 0.312397 -1.373799 30 6 0 6.390329 0.267276 -0.612928 31 6 0 7.633471 0.695265 -1.181395 32 1 0 -1.542248 -2.027669 1.017396 33 1 0 -0.355616 1.018409 1.134294 34 1 0 -1.835899 0.425654 1.924258 35 1 0 -0.157222 -2.147932 -1.712958 36 1 0 -1.803879 -2.721141 -1.375111 37 1 0 -0.415026 -3.519412 -0.617076 38 1 0 -1.049492 1.210161 -1.366277 39 1 0 -2.849503 0.027236 -2.543516 40 1 0 -6.008121 -1.427824 0.988356 41 1 0 -5.258937 -0.349808 -3.109120 42 1 0 -3.501926 2.336898 2.280672 43 1 0 3.102666 -1.446909 3.198619 44 1 0 -2.616100 4.564914 -1.131401 45 1 0 5.127374 -0.983337 2.279617 46 1 0 3.094392 -0.070009 -1.398057 47 1 0 7.254714 -0.241914 1.300135 48 1 0 5.242810 0.674004 -2.395829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697069 0.000000 4 O 4.676223 4.289000 6.323613 0.000000 5 N 5.154888 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337131 8.755653 3.149413 4.799498 7 N 6.022559 4.779972 6.616445 2.808074 1.362184 8 N 7.241516 5.012559 6.467783 4.820050 2.199176 9 N 9.388879 12.859343 15.849535 9.564900 11.039889 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392176 2.404639 3.867677 12 C 3.742962 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132482 6.421448 2.827298 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267839 10.020178 4.439160 5.669027 19 C 6.559979 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039660 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195340 5.921117 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643282 11.181130 5.223400 6.599260 25 C 7.163516 5.417132 6.703072 4.055501 2.099770 26 C 4.730119 8.737569 12.488115 6.597780 7.736499 27 C 4.997736 8.066730 11.124449 4.925795 6.651769 28 C 6.107512 10.011206 13.594518 7.514161 8.740571 29 C 6.318623 9.429615 12.348546 6.092367 7.793283 30 C 6.798876 10.330672 13.539094 7.304122 8.773323 31 C 8.227312 11.721940 14.801718 8.527462 10.003814 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353847 3.895741 7.470158 2.605516 2.077627 34 H 3.475206 2.309146 6.371073 3.366068 2.063576 35 H 4.395668 4.985758 6.983091 2.537930 5.222317 36 H 4.792828 3.953888 5.492189 3.110953 5.218772 37 H 3.807224 4.640612 7.104798 3.857835 5.974243 38 H 5.275996 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953444 2.578651 2.616023 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941740 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243116 6.754723 44 H 8.099239 6.422300 7.213219 4.654512 3.141266 45 H 4.460954 8.715198 12.723927 7.101429 7.999162 46 H 4.925315 7.447272 10.203737 3.989892 5.989491 47 H 6.807331 10.869387 14.586897 8.555315 9.650898 48 H 7.140770 9.904134 12.468696 6.236279 8.083984 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958195 2.263725 0.000000 9 N 7.633109 10.635344 12.608813 0.000000 10 C 3.240264 3.009955 4.531471 10.396397 0.000000 11 C 2.504106 4.492921 5.982360 10.076066 1.572642 12 C 3.566556 2.446062 3.625694 10.404147 1.555421 13 C 4.692808 3.474083 4.457982 11.854985 1.542537 14 C 3.050493 5.429872 7.079440 10.143480 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950512 2.585603 17 C 5.532678 3.771445 4.794575 12.265962 2.559821 18 C 1.384325 6.010960 7.768203 6.884059 4.467457 19 C 6.873645 5.288871 5.296736 14.257132 3.879800 20 C 6.870256 4.803276 5.348277 13.628008 3.857593 21 C 6.048935 2.209455 1.325951 12.216641 3.628888 22 C 2.320137 6.531670 7.994668 7.797482 4.856442 23 C 7.426521 5.450455 5.562053 14.542822 4.347264 24 C 2.461847 6.697408 8.586081 5.409885 5.568066 25 C 6.400859 1.327376 1.358438 11.656270 4.163058 26 C 3.755694 7.883836 9.659759 4.843555 6.864715 27 C 2.838255 6.471469 8.542977 4.846807 5.615134 28 C 4.892333 8.724895 10.565970 3.518451 7.959422 29 C 4.226365 7.468017 9.551938 3.521239 6.906413 30 C 5.089077 8.545908 10.523555 2.596356 7.985698 31 C 6.487330 9.668077 11.648448 1.163970 9.303089 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933028 2.742839 4.174207 9.418356 2.165306 34 H 4.045908 3.318163 3.932662 11.087490 2.198709 35 H 2.826214 5.329315 7.218626 9.362320 2.845344 36 H 4.087160 5.565236 7.048312 11.108714 2.785481 37 H 3.283411 6.432118 8.037182 10.194961 3.518417 38 H 3.789551 1.955363 4.093502 9.699045 1.947386 39 H 5.312560 3.618573 5.026589 11.573667 2.720136 40 H 7.600213 6.119320 5.845831 15.090239 4.741281 41 H 7.617604 5.381892 5.939584 14.049542 4.727916 42 H 6.399731 3.239110 2.152532 12.829261 4.032850 43 H 3.362963 7.398796 8.745727 7.767972 5.879040 44 H 7.108891 2.106050 2.152872 11.809221 5.000804 45 H 4.118724 8.312869 9.932544 5.643975 7.164553 46 H 2.455532 5.721264 7.879300 5.665598 4.826111 47 H 5.858998 9.678184 11.441997 3.498389 8.941529 48 H 4.854202 7.586949 9.732349 3.503402 7.224497 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457999 4.424019 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112154 2.804804 5.214094 6.554168 24 C 4.957893 5.563967 7.076571 5.360066 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714466 8.378523 6.636028 4.748973 27 C 5.233978 5.791958 7.081821 5.410631 4.130384 28 C 7.386266 7.832958 9.479925 7.714778 5.997410 29 C 6.598499 7.055433 8.351332 6.685470 5.518910 30 C 7.568435 7.989993 9.476289 7.744370 6.327921 31 C 8.945428 9.309617 10.775921 9.054210 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895030 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647554 43 H 4.968836 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384032 6.906540 8.651698 6.939508 4.881946 46 H 4.577292 5.181776 6.231815 4.653679 3.718300 47 H 8.327267 8.741147 10.466007 8.688282 6.895609 48 H 7.057959 7.474660 8.593901 7.015673 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352644 6.837764 4.569120 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474387 9.298041 9.216260 25 C 4.952646 4.418290 7.270852 5.637827 5.159939 26 C 9.160855 9.208749 2.518006 10.530109 10.575912 27 C 8.135043 7.619919 2.489249 9.445296 8.997576 28 C 10.354924 10.202242 3.790253 11.718132 11.583960 29 C 9.456145 8.788652 3.771493 10.750174 10.157297 30 C 10.496202 10.022489 4.287725 11.826988 11.402489 31 C 11.842533 11.241085 5.720094 13.159602 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628376 5.486150 5.771442 34 H 2.902042 4.139859 4.791176 4.181588 5.135331 35 H 4.588928 3.870990 4.121352 5.613338 5.026835 36 H 3.402004 3.024749 5.370346 4.186846 3.872565 37 H 4.571191 4.651743 4.315640 5.534680 5.600018 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083173 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109792 4.414801 5.398654 43 H 7.612516 8.387923 2.218439 8.951151 9.636121 44 H 5.844302 4.979467 7.978430 6.428707 5.631605 45 H 9.289290 9.603523 2.749890 10.658828 10.943139 46 H 7.369387 6.657684 2.675478 8.636589 8.025449 47 H 11.288150 11.233566 4.665551 12.659241 12.613423 48 H 9.790293 8.865474 4.638583 11.031539 10.203246 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804311 2.546449 9.844818 0.000000 25 C 2.096058 7.722289 5.704809 7.931760 0.000000 26 C 8.866447 3.040589 11.151279 1.406465 9.065482 27 C 7.928732 3.785776 9.802045 1.406135 7.695606 28 C 9.885571 4.426587 12.256478 2.431518 9.867175 29 C 9.051159 4.970839 11.038167 2.431243 8.620540 30 C 9.976762 5.237713 12.213624 2.813532 9.671284 31 C 11.193339 6.646524 13.486265 4.245917 10.733953 32 H 4.986679 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871119 6.152573 4.633062 3.882066 34 H 2.658149 4.642352 5.125873 6.040116 4.151326 35 H 6.441963 4.883770 5.769504 4.927684 6.570756 36 H 6.205532 5.795621 4.359812 6.424045 6.645256 37 H 7.051432 4.633138 5.967352 5.385284 7.643518 38 H 3.709967 5.718067 5.167906 5.629198 3.182080 39 H 4.733812 7.337598 3.378697 7.476989 4.359051 40 H 5.075420 8.535149 2.164661 10.006483 6.379545 41 H 5.829384 9.484966 2.145790 9.896384 5.632465 42 H 1.080850 6.991688 5.196261 8.194222 3.154959 43 H 7.673277 1.079819 9.861363 2.953570 8.536803 44 H 3.140449 8.543302 6.307216 8.497096 1.081039 45 H 9.046894 2.744148 11.396698 2.166607 9.473566 46 H 7.308828 4.047835 8.896049 2.148702 6.968552 47 H 10.748561 5.087279 13.247582 3.414328 10.790009 48 H 9.353618 5.911641 11.188436 3.414062 8.691021 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733637 4.909797 6.823689 6.145403 7.008906 34 H 7.083203 6.476372 8.293751 7.780479 8.610065 35 H 6.262564 4.725531 7.206754 5.914067 7.064964 36 H 7.717625 6.398430 8.780442 7.641859 8.755377 37 H 6.541043 5.591894 7.645929 6.848155 7.787932 38 H 6.965590 5.254148 7.809378 6.323630 7.537075 39 H 8.870158 7.072747 9.756064 8.149016 9.442420 40 H 11.179346 10.263178 12.416466 11.595526 12.615825 41 H 11.280766 9.549397 12.217305 10.632507 11.929676 42 H 9.188337 8.482237 10.289093 9.661928 10.512515 43 H 2.932050 4.329677 4.271318 5.333233 5.317430 44 H 9.627900 8.110078 10.316000 8.910206 9.992711 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324202 3.271140 0.000000 34 H 9.969290 2.632000 1.779506 0.000000 35 H 8.310308 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102761 2.483430 4.864427 4.903142 1.774367 38 H 8.700180 4.050710 2.602131 3.472969 3.491865 39 H 10.592185 4.314122 4.552821 4.598602 3.559432 40 H 13.975277 4.506072 6.160858 4.660336 6.484495 41 H 13.077557 5.801477 6.627303 6.136239 5.586592 42 H 11.776160 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164324 4.722176 5.433223 5.936489 44 H 10.955838 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867874 5.948272 7.113277 6.724871 46 H 4.608234 5.582587 4.415882 5.965839 3.871681 47 H 2.679506 8.980835 7.715765 9.136433 8.224866 48 H 2.681522 8.061399 6.627425 8.296563 6.131067 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993425 6.183435 6.090260 4.956631 0.000000 41 H 4.535133 6.302392 4.815645 2.503486 4.302640 42 H 6.467756 7.226497 4.536983 5.388227 4.703640 43 H 6.827654 5.588287 6.718535 8.400806 9.375077 44 H 7.335236 8.394377 3.709959 4.758053 7.205004 45 H 8.026162 6.748385 7.500510 9.376270 11.218921 46 H 5.569748 4.982402 4.337236 6.054042 9.507596 47 H 9.765327 8.558189 8.841838 10.813940 13.319398 48 H 7.888264 7.263595 6.398477 8.119462 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531268 7.666842 0.000000 44 H 5.920342 4.170250 9.359240 0.000000 45 H 11.718161 9.246015 2.271323 10.118277 0.000000 46 H 8.531362 7.927021 4.798475 7.359574 4.300287 47 H 13.268181 11.104820 4.721838 11.245040 2.456556 48 H 10.575617 10.055113 6.354239 8.860047 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563785881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1628 969. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000148 -0.000000520 -0.000000521 2 9 0.000000132 -0.000000851 -0.000000230 3 9 0.000000021 -0.000000095 -0.000000126 4 8 -0.000000066 0.000000365 0.000000139 5 7 -0.000000140 -0.000000374 0.000000777 6 7 0.000000016 0.000000180 -0.000000304 7 7 -0.000000260 -0.000000018 0.000000985 8 7 -0.000000304 -0.000000507 0.000001384 9 7 -0.000000119 0.000001207 0.000000104 10 6 0.000000002 -0.000000094 0.000000026 11 6 0.000000116 -0.000000166 -0.000000458 12 6 -0.000000049 -0.000000453 0.000000337 13 6 0.000000000 -0.000000078 -0.000000032 14 6 0.000000153 0.000000243 -0.000000791 15 6 0.000000179 -0.000000500 -0.000000525 16 6 0.000000094 -0.000000452 -0.000000134 17 6 -0.000000028 0.000000303 0.000000059 18 6 0.000000087 -0.000000070 -0.000000356 19 6 0.000000083 -0.000000480 -0.000000175 20 6 -0.000000030 0.000000311 0.000000012 21 6 -0.000000160 -0.000000694 0.000001000 22 6 0.000000209 -0.000000796 -0.000000523 23 6 0.000000039 -0.000000085 -0.000000078 24 6 0.000000063 0.000000163 -0.000000266 25 6 -0.000000271 -0.000000077 0.000001348 26 6 0.000000126 -0.000000009 -0.000000333 27 6 0.000000005 0.000000593 -0.000000159 28 6 0.000000031 0.000000285 -0.000000316 29 6 0.000000016 0.000000846 0.000000020 30 6 -0.000000018 0.000000702 -0.000000081 31 6 -0.000000250 0.000000920 0.000000098 32 1 0.000000187 -0.000000443 -0.000000578 33 1 -0.000000046 -0.000000396 0.000000378 34 1 0.000000016 -0.000000772 0.000000226 35 1 0.000000102 0.000000542 -0.000000663 36 1 0.000000165 0.000000307 -0.000000804 37 1 0.000000244 0.000000173 -0.000001105 38 1 -0.000000128 0.000000376 0.000000434 39 1 -0.000000086 0.000000608 0.000000129 40 1 0.000000133 -0.000000787 -0.000000250 41 1 -0.000000073 0.000000609 0.000000071 42 1 -0.000000118 -0.000001008 0.000000895 43 1 0.000000210 -0.000000826 -0.000000539 44 1 -0.000000397 0.000000173 0.000001598 45 1 0.000000133 -0.000000363 -0.000000437 46 1 -0.000000052 0.000000702 -0.000000082 47 1 0.000000027 0.000000124 -0.000000271 48 1 -0.000000144 0.000001182 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001598 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000026 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= 1.86D-11 DEPred=-2.01D-12 R=-9.26D+00 Trust test=-9.26D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00107 0.00240 0.00297 0.00459 0.00574 Eigenvalues --- 0.00654 0.00954 0.01232 0.01367 0.01452 Eigenvalues --- 0.01745 0.01844 0.01921 0.01995 0.02018 Eigenvalues --- 0.02082 0.02089 0.02109 0.02120 0.02130 Eigenvalues --- 0.02134 0.02148 0.02162 0.02173 0.02187 Eigenvalues --- 0.02196 0.02211 0.02227 0.02235 0.02262 Eigenvalues --- 0.02390 0.02446 0.02680 0.02859 0.03804 Eigenvalues --- 0.04748 0.04871 0.05190 0.05528 0.05614 Eigenvalues --- 0.05624 0.05813 0.05929 0.06411 0.07202 Eigenvalues --- 0.07788 0.08085 0.08241 0.09425 0.12415 Eigenvalues --- 0.14507 0.15151 0.15440 0.15979 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16041 0.16088 0.16102 0.16456 0.17361 Eigenvalues --- 0.17964 0.18692 0.19984 0.21151 0.21949 Eigenvalues --- 0.22439 0.22706 0.23051 0.23943 0.24102 Eigenvalues --- 0.24181 0.24439 0.24734 0.24976 0.24996 Eigenvalues --- 0.25150 0.25574 0.25762 0.25929 0.26522 Eigenvalues --- 0.26823 0.27302 0.28290 0.29185 0.30666 Eigenvalues --- 0.31492 0.31814 0.32940 0.34220 0.34426 Eigenvalues --- 0.34538 0.34636 0.34676 0.34838 0.35161 Eigenvalues --- 0.35252 0.35431 0.35461 0.35518 0.35537 Eigenvalues --- 0.35624 0.35680 0.35687 0.35944 0.36108 Eigenvalues --- 0.36146 0.40681 0.41153 0.41284 0.41931 Eigenvalues --- 0.42747 0.42785 0.43954 0.44471 0.45417 Eigenvalues --- 0.45603 0.46141 0.46601 0.46921 0.47135 Eigenvalues --- 0.47204 0.48023 0.48466 0.49386 0.50768 Eigenvalues --- 0.51597 0.53105 0.53507 0.54724 0.59442 Eigenvalues --- 0.62886 0.63973 1.25551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.81659824D-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= 1.06703431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 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2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.418312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801139 2.573672 2 9 0 -3.571809 -1.088428 1.762076 3 9 0 -7.055754 -1.114357 -1.388149 4 8 0 -0.881491 0.248941 -1.298830 5 7 0 -2.097697 2.061159 0.693428 6 7 0 1.545450 -1.031311 0.247033 7 7 0 -1.780923 2.763222 -0.430096 8 7 0 -3.429273 3.811261 0.714021 9 7 0 8.644191 1.043172 -1.642080 10 6 0 -1.567085 -0.226785 -0.158139 11 6 0 -0.895875 -1.588489 0.252277 12 6 0 -1.417775 0.807716 0.993750 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813845 -2.555118 -0.943450 15 6 0 0.473756 -1.417737 0.869467 16 6 0 -3.985249 -0.883651 0.479318 17 6 0 -3.549056 -0.283564 -1.777166 18 6 0 2.657254 -1.002419 1.071297 19 6 0 -5.327664 -1.107730 0.209039 20 6 0 -4.888876 -0.495674 -2.100927 21 6 0 -3.082340 2.703243 1.354395 22 6 0 2.414601 -1.387437 2.368538 23 6 0 -5.757329 -0.904318 -1.097022 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610173 3.797926 -0.369607 26 6 0 5.138495 -0.616831 1.258697 27 6 0 4.007936 -0.103714 -0.816651 28 6 0 6.344643 -0.202544 0.711590 29 6 0 5.210075 0.312429 -1.373788 30 6 0 6.390328 0.267279 -0.612928 31 6 0 7.633469 0.695269 -1.181394 32 1 0 -1.542248 -2.027666 1.017402 33 1 0 -0.355615 1.018412 1.134291 34 1 0 -1.835897 0.425658 1.924258 35 1 0 -0.157222 -2.147937 -1.712952 36 1 0 -1.803880 -2.721146 -1.375103 37 1 0 -0.415026 -3.519414 -0.617066 38 1 0 -1.049491 1.210157 -1.366281 39 1 0 -2.849500 0.027226 -2.543517 40 1 0 -6.008122 -1.427819 0.988358 41 1 0 -5.258934 -0.349819 -3.109122 42 1 0 -3.501926 2.336902 2.280666 43 1 0 3.102667 -1.446904 3.198622 44 1 0 -2.616102 4.564909 -1.131413 45 1 0 5.127384 -0.983393 2.279597 46 1 0 3.094381 -0.069957 -1.398038 47 1 0 7.254723 -0.241966 1.300116 48 1 0 5.242799 0.674059 -2.395810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697069 0.000000 4 O 4.676221 4.288999 6.323613 0.000000 5 N 5.154884 3.637982 6.244933 2.955061 0.000000 6 N 2.575969 5.337131 8.755651 3.149410 4.799496 7 N 6.022555 4.779969 6.616443 2.808075 1.362184 8 N 7.241512 5.012554 6.467781 4.820051 2.199176 9 N 9.388878 12.859341 15.849532 9.564896 11.039885 10 C 3.913955 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392175 2.404640 3.867677 12 C 3.742958 2.970783 6.415187 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947910 14 C 3.923030 4.132483 6.421447 2.827299 5.063364 15 C 1.768805 4.155935 7.866537 3.052216 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504368 17 C 6.303253 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267839 10.020177 4.439158 5.669026 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441397 4.124174 2.363510 4.154148 4.704944 21 C 6.039656 3.844809 6.154968 4.231659 1.348581 22 C 1.725638 6.024477 10.191904 5.195339 5.921119 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643283 11.181128 5.223398 6.599260 25 C 7.163513 5.417128 6.703070 4.055501 2.099770 26 C 4.730119 8.737574 12.488116 6.597783 7.736514 27 C 4.997735 8.066725 11.124444 4.925786 6.651750 28 C 6.107512 10.011210 13.594518 7.514162 8.740583 29 C 6.318623 9.429610 12.348542 6.092358 7.793265 30 C 6.798876 10.330671 13.539092 7.304119 8.773320 31 C 8.227311 11.721939 14.801715 8.527458 10.003810 32 H 2.781434 2.357080 6.084370 3.314283 4.139079 33 H 3.353843 3.895741 7.470159 2.605515 2.077627 34 H 3.475202 2.309145 6.371075 3.366068 2.063576 35 H 4.395669 4.985758 6.983088 2.537930 5.222317 36 H 4.792829 3.953888 5.492187 3.110954 5.218773 37 H 3.807226 4.640613 7.104797 3.857835 5.974242 38 H 5.275995 4.629493 6.440422 0.978115 2.462792 39 H 6.519094 4.506057 4.508953 2.339116 3.896140 40 H 6.953445 2.578652 2.616023 5.858762 5.248940 41 H 8.398245 5.207735 2.602850 4.774691 5.501420 42 H 5.941735 3.465070 6.164502 4.902964 2.137105 43 H 2.458085 6.836725 11.150900 6.243115 6.754724 44 H 8.099236 6.422296 7.213216 4.654512 3.141266 45 H 4.460954 8.715207 12.723929 7.101435 7.999190 46 H 4.925314 7.447262 10.203730 3.989875 5.989455 47 H 6.807331 10.869394 14.586898 8.555320 9.650918 48 H 7.140769 9.904125 12.468689 6.236266 8.083955 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635341 12.608809 0.000000 10 C 3.240262 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982359 10.076065 1.572642 12 C 3.566554 2.446062 3.625694 10.404143 1.555421 13 C 4.692806 3.474081 4.457981 11.854983 1.542536 14 C 3.050494 5.429872 7.079439 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576698 16 C 5.537543 4.357266 4.733539 12.950510 2.585603 17 C 5.532676 3.771444 4.794576 12.265959 2.559821 18 C 1.384324 6.010961 7.768203 6.884059 4.467456 19 C 6.873644 5.288869 5.296732 14.257130 3.879799 20 C 6.870253 4.803275 5.348277 13.628004 3.857593 21 C 6.048932 2.209455 1.325951 12.216637 3.628887 22 C 2.320137 6.531673 7.994671 7.797481 4.856443 23 C 7.426520 5.450454 5.562051 14.542819 4.347263 24 C 2.461847 6.697408 8.586081 5.409884 5.568065 25 C 6.400857 1.327376 1.358438 11.656267 4.163058 26 C 3.755693 7.883852 9.659779 4.843554 6.864719 27 C 2.838256 6.471448 8.542955 4.846807 5.615126 28 C 4.892332 8.724909 10.565986 3.518450 7.959425 29 C 4.226366 7.467998 9.551917 3.521238 6.906406 30 C 5.089077 8.545906 10.523553 2.596356 7.985696 31 C 6.487330 9.668074 11.648445 1.163970 9.303087 32 H 3.334678 5.010471 6.143775 10.966606 2.150741 33 H 2.933026 2.742840 4.174207 9.418352 2.165306 34 H 4.045906 3.318163 3.932662 11.087486 2.198709 35 H 2.826215 5.329316 7.218626 9.362322 2.845344 36 H 4.087160 5.565236 7.048311 11.108715 2.785482 37 H 3.283411 6.432118 8.037181 10.194963 3.518417 38 H 3.789549 1.955363 4.093503 9.699042 1.947386 39 H 5.312557 3.618574 5.026591 11.573663 2.720136 40 H 7.600212 6.119317 5.845826 15.090237 4.741281 41 H 7.617601 5.381892 5.939585 14.049538 4.727916 42 H 6.399729 3.239110 2.152532 12.829257 4.032849 43 H 3.362963 7.398798 8.745730 7.767970 5.879041 44 H 7.108890 2.106050 2.152872 11.809217 5.000803 45 H 4.118721 8.312898 9.932579 5.643974 7.164561 46 H 2.455534 5.721224 7.879259 5.665598 4.826097 47 H 5.858997 9.678207 11.442025 3.498388 8.941534 48 H 4.854204 7.586916 9.732313 3.503401 7.224486 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662135 1.400478 3.651906 4.947124 18 C 3.693102 4.459648 5.944432 4.303326 2.231790 19 C 4.457999 4.424019 2.457947 4.878291 5.847115 20 C 4.761919 4.829534 2.447150 4.710301 6.199296 21 C 4.941079 2.548306 3.663139 6.170617 5.464746 22 C 3.934239 4.625564 6.236001 4.770284 2.452552 23 C 5.091407 5.112154 2.804804 5.214092 6.554167 24 C 4.957893 5.563966 7.076570 5.360066 3.595841 25 C 5.686741 3.495985 4.290461 6.627010 6.184583 26 C 6.194403 6.714477 8.378526 6.636020 4.748972 27 C 5.233979 5.791943 7.081815 5.410641 4.130385 28 C 7.386265 7.832966 9.479927 7.714772 5.997410 29 C 6.598500 7.055419 8.351327 6.685479 5.518911 30 C 7.568435 7.989991 9.476287 7.744371 6.327921 31 C 8.945428 9.309614 10.775918 9.054212 7.741596 32 H 1.093659 2.838211 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839847 4.260676 3.137705 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796263 3.771562 39 H 3.774077 3.895031 2.132920 3.656858 4.977993 40 H 5.167465 5.105774 3.433306 5.655368 6.482976 41 H 5.645315 5.738288 3.432396 5.414083 7.059275 42 H 5.129772 2.887603 3.960045 6.446127 5.647552 43 H 4.968837 5.511730 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093918 7.346989 7.024443 45 H 6.384029 6.906561 8.651703 6.939493 4.881944 46 H 4.577295 5.181748 6.231804 4.653699 3.718302 47 H 8.327265 8.741162 10.466011 8.688271 6.895608 48 H 7.057961 7.474639 8.593892 7.015688 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866497 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800896 4.352644 6.837764 4.569118 5.043401 22 C 6.691863 7.346469 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844906 1.474387 9.298040 9.216258 25 C 4.952643 4.418290 7.270853 5.637824 5.159938 26 C 9.160858 9.208750 2.518006 10.530112 10.575913 27 C 8.135038 7.619913 2.489249 9.445291 8.997570 28 C 10.354927 10.202242 3.790253 11.718134 11.583960 29 C 9.456140 8.788646 3.771493 10.750169 10.157292 30 C 10.496201 10.022486 4.287724 11.826987 11.402486 31 C 11.842531 11.241082 5.720094 13.159600 12.612415 32 H 2.750737 3.857302 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628375 5.486150 5.771443 34 H 2.902043 4.139861 4.791175 4.181590 5.135333 35 H 4.588927 3.870988 4.121351 5.613337 5.026833 36 H 3.402004 3.024748 5.370346 4.186845 3.872563 37 H 4.571191 4.651742 4.315639 5.534680 5.600016 38 H 4.050795 2.940723 4.957544 5.114391 4.265025 39 H 3.355168 1.083172 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415447 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721615 4.830639 7.109792 4.414799 5.398655 43 H 7.612517 8.387923 2.218439 8.951153 9.636121 44 H 5.844298 4.979467 7.978431 6.428703 5.631604 45 H 9.289297 9.603526 2.749890 10.658833 10.943141 46 H 7.369377 6.657674 2.675478 8.636580 8.025440 47 H 11.288155 11.233568 4.665551 12.659244 12.613424 48 H 9.790285 8.865465 4.638583 11.031532 10.203238 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116591 8.889542 0.000000 24 C 7.804310 2.546449 9.844817 0.000000 25 C 2.096058 7.722292 5.704807 7.931760 0.000000 26 C 8.866464 3.040589 11.151280 1.406465 9.065501 27 C 7.928712 3.785775 9.802040 1.406135 7.695584 28 C 9.885585 4.426587 12.256479 2.431518 9.867191 29 C 9.051139 4.970838 11.038162 2.431243 8.620519 30 C 9.976759 5.237712 12.213622 2.813531 9.671281 31 C 11.193335 6.646523 13.486262 4.245916 10.733950 32 H 4.986677 4.229908 4.847639 5.704626 6.082909 33 H 3.212807 3.871121 6.152574 4.633061 3.882066 34 H 2.658149 4.642353 5.125875 6.040115 4.151326 35 H 6.441963 4.883770 5.769502 4.927684 6.570756 36 H 6.205531 5.795620 4.359811 6.424045 6.645256 37 H 7.051431 4.633136 5.967351 5.385283 7.643518 38 H 3.709968 5.718069 5.167905 5.629198 3.182080 39 H 4.733814 7.337597 3.378697 7.476986 4.359053 40 H 5.075417 8.535150 2.164661 10.006483 6.379541 41 H 5.829385 9.484965 2.145790 9.896382 5.632466 42 H 1.080850 6.991689 5.196261 8.194222 3.154959 43 H 7.673279 1.079819 9.861364 2.953570 8.536805 44 H 3.140449 8.543305 6.307213 8.497096 1.081039 45 H 9.046925 2.744149 11.396701 2.166607 9.473599 46 H 7.308790 4.047834 8.896041 2.148702 6.968510 47 H 10.748585 5.087279 13.247584 3.414328 10.790036 48 H 9.353586 5.911640 11.188429 3.414062 8.690984 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535762 8.417275 33 H 5.733650 4.909778 6.823699 6.145387 7.008903 34 H 7.083213 6.476358 8.293759 7.780466 8.610062 35 H 6.262556 4.725543 7.206747 5.914077 7.064966 36 H 7.717617 6.398440 8.780436 7.641867 8.755378 37 H 6.541030 5.591908 7.645919 6.848168 7.787933 38 H 6.965599 5.254134 7.809385 6.323618 7.537073 39 H 8.870158 7.072740 9.756064 8.149009 9.442416 40 H 11.179349 10.263174 12.416468 11.595522 12.615824 41 H 11.280765 9.549391 12.217304 10.632502 11.929673 42 H 9.188353 8.482218 10.289106 9.661909 10.512512 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627919 8.110056 10.316017 8.910184 9.992709 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271139 0.000000 34 H 9.969286 2.631999 1.779506 0.000000 35 H 8.310310 3.063919 4.262854 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102763 2.483431 4.864426 4.903141 1.774367 38 H 8.700178 4.050710 2.602132 3.472970 3.491865 39 H 10.592181 4.314121 4.552822 4.598604 3.559429 40 H 13.975275 4.506072 6.160858 4.660337 6.484494 41 H 13.077553 5.801476 6.627303 6.136241 5.586589 42 H 11.776156 4.948295 3.598870 2.560377 6.873850 43 H 6.655945 5.164324 4.722178 5.433223 5.936488 44 H 10.955835 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948297 7.113296 6.724856 46 H 4.608234 5.582590 4.415848 5.965814 3.871705 47 H 2.679506 8.980833 7.715783 9.136447 8.224855 48 H 2.681522 8.061402 6.627400 8.296543 6.131084 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164185 4.713442 2.454637 0.000000 40 H 4.993424 6.183435 6.090259 4.956631 0.000000 41 H 4.535130 6.302389 4.815644 2.503486 4.302640 42 H 6.467755 7.226495 4.536983 5.388229 4.703637 43 H 6.827654 5.588286 6.718537 8.400805 9.375079 44 H 7.335236 8.394377 3.709959 4.758054 7.205000 45 H 8.026148 6.748361 7.500526 9.376272 11.218926 46 H 5.569766 4.982430 4.337209 6.054031 9.507588 47 H 9.765317 8.558172 8.841850 10.813941 13.319403 48 H 7.888279 7.263617 6.398457 8.119453 11.935397 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531268 7.666843 0.000000 44 H 5.920342 4.170250 9.359243 0.000000 45 H 11.718162 9.246045 2.271327 10.118312 0.000000 46 H 8.531354 7.926986 4.798472 7.359531 4.300287 47 H 13.268181 11.104843 4.721839 11.245069 2.456556 48 H 10.575610 10.055083 6.354236 8.860008 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567167714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1627 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2325 1830. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000309 -0.000001203 -0.000000637 2 9 0.000000116 -0.000000849 -0.000000181 3 9 -0.000000033 -0.000000094 -0.000000142 4 8 -0.000000109 0.000000342 0.000000117 5 7 -0.000000274 -0.000000331 0.000000759 6 7 0.000000115 -0.000000248 -0.000000309 7 7 -0.000000162 0.000000036 0.000000981 8 7 -0.000000278 -0.000000516 0.000001378 9 7 -0.000000201 0.000001185 0.000000138 10 6 0.000000004 -0.000000088 0.000000035 11 6 0.000000107 -0.000000087 -0.000000461 12 6 0.000000004 -0.000000430 0.000000267 13 6 -0.000000004 -0.000000090 -0.000000078 14 6 0.000000164 0.000000223 -0.000000764 15 6 0.000000100 0.000000194 -0.000000465 16 6 0.000000166 -0.000000458 -0.000000158 17 6 -0.000000048 0.000000325 0.000000058 18 6 0.000000183 -0.000000212 -0.000000354 19 6 -0.000000031 -0.000000485 -0.000000218 20 6 -0.000000029 0.000000308 0.000000012 21 6 -0.000000095 -0.000000661 0.000000998 22 6 0.000000093 -0.000000293 -0.000000480 23 6 0.000000141 -0.000000081 -0.000000040 24 6 0.000000024 0.000000097 -0.000000300 25 6 -0.000000325 -0.000000148 0.000001373 26 6 0.000000011 -0.000000012 -0.000000355 27 6 -0.000000068 0.000000544 -0.000000057 28 6 -0.000000031 0.000000220 -0.000000134 29 6 -0.000000168 0.000000833 -0.000000037 30 6 -0.000000083 0.000000683 -0.000000068 31 6 0.000000166 0.000001052 -0.000000088 32 1 0.000000202 -0.000000477 -0.000000576 33 1 -0.000000077 -0.000000384 0.000000376 34 1 -0.000000010 -0.000000771 0.000000228 35 1 0.000000111 0.000000557 -0.000000660 36 1 0.000000158 0.000000308 -0.000000808 37 1 0.000000248 0.000000144 -0.000001112 38 1 -0.000000123 0.000000375 0.000000482 39 1 -0.000000083 0.000000610 0.000000137 40 1 0.000000148 -0.000000789 -0.000000238 41 1 -0.000000076 0.000000608 0.000000085 42 1 -0.000000144 -0.000001001 0.000000918 43 1 0.000000201 -0.000000774 -0.000000537 44 1 -0.000000401 0.000000166 0.000001609 45 1 0.000000139 -0.000000332 -0.000000416 46 1 -0.000000028 0.000000672 -0.000000094 47 1 0.000000087 0.000000154 -0.000000243 48 1 -0.000000115 0.000001179 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001609 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000045 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 33 DE= -1.91D-11 DEPred=-4.42D-12 R= 4.32D+00 Trust test= 4.32D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00107 0.00240 0.00309 0.00471 0.00558 Eigenvalues --- 0.00661 0.00953 0.01212 0.01375 0.01452 Eigenvalues --- 0.01745 0.01843 0.01921 0.01995 0.02018 Eigenvalues --- 0.02082 0.02089 0.02105 0.02121 0.02130 Eigenvalues --- 0.02135 0.02147 0.02162 0.02173 0.02192 Eigenvalues --- 0.02200 0.02227 0.02234 0.02245 0.02280 Eigenvalues --- 0.02389 0.02445 0.02675 0.02865 0.03804 Eigenvalues --- 0.04747 0.04868 0.05192 0.05528 0.05617 Eigenvalues --- 0.05622 0.05812 0.05924 0.06415 0.07177 Eigenvalues --- 0.07781 0.08088 0.08246 0.09418 0.12375 Eigenvalues --- 0.14469 0.15105 0.15356 0.15980 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16006 0.16010 Eigenvalues --- 0.16034 0.16094 0.16101 0.16422 0.17355 Eigenvalues --- 0.17963 0.18663 0.19874 0.20970 0.21946 Eigenvalues --- 0.22437 0.22700 0.23037 0.23925 0.24094 Eigenvalues --- 0.24180 0.24441 0.24736 0.24966 0.24998 Eigenvalues --- 0.25156 0.25581 0.25764 0.25919 0.26530 Eigenvalues --- 0.26853 0.27289 0.28262 0.29165 0.30660 Eigenvalues --- 0.31492 0.31804 0.32838 0.34162 0.34428 Eigenvalues --- 0.34539 0.34642 0.34679 0.34833 0.35164 Eigenvalues --- 0.35259 0.35430 0.35469 0.35511 0.35537 Eigenvalues --- 0.35624 0.35678 0.35688 0.35943 0.36101 Eigenvalues --- 0.36125 0.40813 0.41196 0.41263 0.41916 Eigenvalues --- 0.42720 0.42823 0.43951 0.44384 0.45357 Eigenvalues --- 0.45606 0.46122 0.46481 0.46914 0.47126 Eigenvalues --- 0.47187 0.48047 0.48506 0.49409 0.50757 Eigenvalues --- 0.51600 0.53152 0.53508 0.54720 0.59382 Eigenvalues --- 0.62771 0.63936 1.25518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.48104396D-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= 1.07080113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 -0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 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2.10526 A59 2.25020 -0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 -0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 0.00000 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0.00000 0.00000 3.13882 D30 -0.90671 -0.00000 0.00000 0.00000 0.00000 -0.90671 D31 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D32 -2.97089 -0.00000 0.00000 0.00000 0.00000 -2.97088 D33 -2.97440 -0.00000 0.00000 0.00000 0.00000 -2.97440 D34 -0.80319 -0.00000 0.00000 0.00000 0.00000 -0.80319 D35 1.24461 -0.00000 0.00000 0.00000 0.00000 1.24461 D36 1.18753 0.00000 0.00000 0.00000 0.00000 1.18753 D37 -2.92445 0.00000 0.00000 0.00000 0.00000 -2.92445 D38 -0.87665 -0.00000 0.00000 0.00000 0.00000 -0.87665 D39 1.15717 -0.00000 0.00000 0.00000 0.00000 1.15717 D40 -0.92873 -0.00000 0.00000 -0.00000 -0.00000 -0.92873 D41 -3.02844 -0.00000 0.00000 -0.00000 -0.00000 -3.02844 D42 -3.07933 0.00000 0.00000 0.00000 0.00000 -3.07933 D43 1.11795 -0.00000 0.00000 0.00000 0.00000 1.11795 D44 -0.98175 -0.00000 0.00000 0.00000 0.00000 -0.98175 D45 -0.97061 0.00000 0.00000 0.00000 0.00000 -0.97061 D46 -3.05652 0.00000 0.00000 -0.00000 -0.00000 -3.05652 D47 1.12697 0.00000 0.00000 0.00000 0.00000 1.12697 D48 -3.09134 0.00000 0.00000 -0.00000 -0.00000 -3.09135 D49 0.05740 -0.00000 0.00000 -0.00000 -0.00000 0.05740 D50 1.13564 -0.00000 0.00000 -0.00000 -0.00000 1.13564 D51 -1.99880 -0.00000 0.00000 -0.00000 -0.00000 -1.99880 D52 -0.97974 -0.00000 0.00000 0.00000 0.00000 -0.97974 D53 2.16900 -0.00000 0.00000 -0.00000 -0.00000 2.16900 D54 1.12591 -0.00000 0.00000 0.00000 0.00000 1.12591 D55 -0.97779 0.00000 0.00000 0.00000 0.00000 -0.97778 D56 -3.06642 0.00000 0.00000 0.00000 0.00000 -3.06642 D57 -1.07871 -0.00000 0.00000 0.00000 0.00000 -1.07871 D58 3.10078 -0.00000 0.00000 0.00000 0.00000 3.10078 D59 1.01215 -0.00000 0.00000 0.00000 0.00000 1.01215 D60 -3.12149 0.00000 0.00000 0.00000 0.00000 -3.12148 D61 1.05801 0.00000 0.00000 0.00000 0.00000 1.05801 D62 -1.03063 0.00000 0.00000 0.00000 0.00000 -1.03062 D63 1.96625 0.00000 0.00000 0.00001 0.00001 1.96626 D64 -1.21101 -0.00000 0.00000 -0.00000 -0.00000 -1.21101 D65 -2.13186 0.00000 0.00000 0.00001 0.00001 -2.13185 D66 0.97406 -0.00000 0.00000 0.00000 0.00000 0.97407 D67 -0.07107 0.00000 0.00000 0.00001 0.00001 -0.07106 D68 3.03486 -0.00000 0.00000 -0.00000 -0.00000 3.03486 D69 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D70 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D71 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D74 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D75 0.00426 -0.00000 0.00000 -0.00000 -0.00000 0.00426 D76 -3.12930 -0.00000 0.00000 -0.00000 -0.00000 -3.12930 D77 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D78 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D79 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D80 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D81 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D82 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D83 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00825 0.00000 0.00000 0.00000 0.00000 -0.00825 D85 0.00109 0.00000 0.00000 0.00001 0.00001 0.00110 D86 -3.13630 0.00000 0.00000 -0.00001 -0.00001 -3.13631 D87 3.13824 0.00000 0.00000 0.00001 0.00001 3.13825 D88 0.00085 -0.00000 0.00000 -0.00001 -0.00001 0.00084 D89 -3.05551 -0.00000 0.00000 -0.00008 -0.00008 -3.05559 D90 0.08706 -0.00000 0.00000 -0.00008 -0.00008 0.08698 D91 0.09069 -0.00000 0.00000 -0.00008 -0.00008 0.09061 D92 -3.04992 -0.00000 0.00000 -0.00008 -0.00008 -3.05000 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 -0.00001 -0.00001 0.01175 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13735 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D112 -0.00550 0.00000 0.00000 0.00001 0.00001 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 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=-2.131174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801169 2.573654 2 9 0 -3.571806 -1.088440 1.762071 3 9 0 -7.055758 -1.114341 -1.388146 4 8 0 -0.881494 0.248949 -1.298832 5 7 0 -2.097695 2.061155 0.693442 6 7 0 1.545451 -1.031315 0.247025 7 7 0 -1.780924 2.763225 -0.430078 8 7 0 -3.429270 3.811257 0.714052 9 7 0 8.644195 1.043165 -1.642079 10 6 0 -1.567085 -0.226784 -0.158143 11 6 0 -0.895875 -1.588491 0.252263 12 6 0 -1.417772 0.807709 0.993754 13 6 0 -3.056457 -0.467850 -0.479201 14 6 0 -0.813846 -2.555112 -0.943470 15 6 0 0.473757 -1.417745 0.869455 16 6 0 -3.985248 -0.883653 0.479315 17 6 0 -3.549060 -0.283549 -1.777166 18 6 0 2.657254 -1.002424 1.071291 19 6 0 -5.327664 -1.107728 0.209038 20 6 0 -4.888882 -0.495656 -2.100924 21 6 0 -3.082335 2.703234 1.354417 22 6 0 2.414599 -1.387452 2.368529 23 6 0 -5.757332 -0.904306 -1.097021 24 6 0 3.950185 -0.573005 0.507600 25 6 0 -2.610173 3.797929 -0.369579 26 6 0 5.138479 -0.616746 1.258725 27 6 0 4.007953 -0.103797 -0.816682 28 6 0 6.344627 -0.202461 0.711620 29 6 0 5.210093 0.312343 -1.373818 30 6 0 6.390330 0.267276 -0.612928 31 6 0 7.633472 0.695264 -1.181393 32 1 0 -1.542249 -2.027673 1.017385 33 1 0 -0.355612 1.018404 1.134293 34 1 0 -1.835893 0.425645 1.924259 35 1 0 -0.157222 -2.147927 -1.712970 36 1 0 -1.803881 -2.721136 -1.375125 37 1 0 -0.415028 -3.519411 -0.617093 38 1 0 -1.049494 1.210166 -1.366276 39 1 0 -2.849506 0.027246 -2.543516 40 1 0 -6.008121 -1.427822 0.988356 41 1 0 -5.258941 -0.349792 -3.109118 42 1 0 -3.501917 2.336887 2.280688 43 1 0 3.102664 -1.446930 3.198612 44 1 0 -2.616105 4.564917 -1.131380 45 1 0 5.127354 -0.983234 2.279653 46 1 0 3.094411 -0.070102 -1.398092 47 1 0 7.254694 -0.241816 1.300171 48 1 0 5.242830 0.673908 -2.395863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782199 4.697069 0.000000 4 O 4.676226 4.289000 6.323613 0.000000 5 N 5.154890 3.637982 6.244932 2.955061 0.000000 6 N 2.575968 5.337129 8.755654 3.149414 4.799497 7 N 6.022563 4.779969 6.616441 2.808076 1.362184 8 N 7.241518 5.012553 6.467779 4.820052 2.199176 9 N 9.388879 12.859341 15.849538 9.564902 11.039889 10 C 3.913958 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112905 6.392176 2.404640 3.867677 12 C 3.742964 2.970784 6.415186 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923026 4.132484 6.421451 2.827299 5.063365 15 C 1.768805 4.155933 7.866537 3.052219 4.329675 16 C 5.260095 1.363207 3.601203 3.752051 3.504368 17 C 6.303254 3.629678 3.624704 2.761932 3.702431 18 C 2.554503 6.267836 10.020177 4.439161 5.669023 19 C 6.559977 2.344210 2.353157 4.886991 4.550733 20 C 7.441397 4.124174 2.363510 4.154148 4.704943 21 C 6.039660 3.844809 6.154968 4.231660 1.348581 22 C 1.725638 6.024470 10.191902 5.195342 5.921114 23 C 7.526502 3.603448 1.347137 5.014432 5.039113 24 C 4.000754 7.643279 11.181130 5.223401 6.599256 25 C 7.163520 5.417127 6.703066 4.055502 2.099770 26 C 4.730118 8.737557 12.488112 6.597772 7.736466 27 C 4.997737 8.066737 11.124454 4.925809 6.651799 28 C 6.107512 10.011196 13.594516 7.514154 8.740542 29 C 6.318624 9.429621 12.348552 6.092378 7.793309 30 C 6.798877 10.330670 13.539096 7.304124 8.773321 31 C 8.227313 11.721938 14.801720 8.527464 10.003813 32 H 2.781432 2.357079 6.084369 3.314283 4.139079 33 H 3.353851 3.895741 7.470158 2.605515 2.077627 34 H 3.475205 2.309146 6.371074 3.366068 2.063575 35 H 4.395666 4.985760 6.983094 2.537931 5.222319 36 H 4.792826 3.953891 5.492192 3.110952 5.218773 37 H 3.807220 4.640612 7.104799 3.857836 5.974243 38 H 5.276001 4.629493 6.440420 0.978115 2.462792 39 H 6.519096 4.506057 4.508953 2.339116 3.896139 40 H 6.953442 2.578652 2.616023 5.858762 5.248939 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941738 3.465070 6.164503 4.902965 2.137105 43 H 2.458084 6.836719 11.150897 6.243118 6.754722 44 H 8.099243 6.422295 7.213212 4.654513 3.141266 45 H 4.460954 8.715179 12.723921 7.101414 7.999106 46 H 4.925316 7.447287 10.203747 3.989920 5.989552 47 H 6.807331 10.869371 14.586891 8.555304 9.650854 48 H 7.140771 9.904145 12.468705 6.236298 8.084031 6 7 8 9 10 6 N 0.000000 7 N 5.091343 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633108 10.635349 12.608816 0.000000 10 C 3.240264 3.009955 4.531471 10.396397 0.000000 11 C 2.504106 4.492921 5.982359 10.076065 1.572642 12 C 3.566553 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474081 4.457981 11.854986 1.542537 14 C 3.050495 5.429873 7.079441 10.143480 2.570062 15 C 1.298182 4.924721 6.526885 8.894939 2.576699 16 C 5.537544 4.357265 4.733539 12.950512 2.585603 17 C 5.532679 3.771444 4.794576 12.265965 2.559821 18 C 1.384324 6.010960 7.768199 6.884060 4.467456 19 C 6.873645 5.288868 5.296731 14.257133 3.879799 20 C 6.870257 4.803274 5.348276 13.628011 3.857593 21 C 6.048932 2.209455 1.325951 12.216641 3.628888 22 C 2.320137 6.531671 7.994665 7.797483 4.856442 23 C 7.426522 5.450452 5.562050 14.542824 4.347264 24 C 2.461847 6.697408 8.586077 5.409885 5.568065 25 C 6.400860 1.327376 1.358438 11.656277 4.163058 26 C 3.755696 7.883806 9.659720 4.843554 6.864704 27 C 2.838253 6.471505 8.543014 4.846807 5.615145 28 C 4.892334 8.724869 10.565936 3.518451 7.959413 29 C 4.226364 7.468051 9.551973 3.521239 6.906422 30 C 5.089077 8.545910 10.523555 2.596356 7.985698 31 C 6.487330 9.668081 11.648450 1.163970 9.303089 32 H 3.334678 5.010471 6.143775 10.966605 2.150741 33 H 2.933024 2.742840 4.174207 9.418353 2.165306 34 H 4.045903 3.318163 3.932661 11.087485 2.198709 35 H 2.826216 5.329318 7.218629 9.362320 2.845345 36 H 4.087161 5.565236 7.048312 11.108714 2.785482 37 H 3.283413 6.432119 8.037182 10.194961 3.518417 38 H 3.789553 1.955365 4.093504 9.699050 1.947385 39 H 5.312562 3.618573 5.026591 11.573670 2.720136 40 H 7.600213 6.119316 5.845825 15.090239 4.741282 41 H 7.617606 5.381890 5.939584 14.049546 4.727916 42 H 6.399726 3.239110 2.152532 12.829258 4.032850 43 H 3.362963 7.398799 8.745727 7.767974 5.879041 44 H 7.108893 2.106050 2.152872 11.809230 5.000803 45 H 4.118728 8.312816 9.932476 5.643974 7.164536 46 H 2.455527 5.721335 7.879372 5.665598 4.826133 47 H 5.859000 9.678142 11.441942 3.498388 8.941515 48 H 4.854199 7.587007 9.732412 3.503402 7.224512 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098631 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856927 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947126 18 C 3.693103 4.459644 5.944433 4.303328 2.231790 19 C 4.457999 4.424018 2.457947 4.878294 5.847114 20 C 4.761920 4.829534 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464745 22 C 3.934239 4.625560 6.235999 4.770286 2.452552 23 C 5.091408 5.112154 2.804804 5.214096 6.554168 24 C 4.957893 5.563962 7.076571 5.360069 3.595842 25 C 5.686742 3.495985 4.290461 6.627011 6.184584 26 C 6.194407 6.714440 8.378515 6.636045 4.748975 27 C 5.233975 5.791978 7.081830 5.410616 4.130383 28 C 7.386268 7.832935 9.479918 7.714792 5.997411 29 C 6.598497 7.055450 8.351340 6.685457 5.518909 30 C 7.568435 7.989990 9.476290 7.744371 6.327922 31 C 8.945428 9.309615 10.775922 9.054211 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158977 2.587047 34 H 2.781357 1.089329 2.839847 4.260676 3.137703 35 H 2.172721 4.201323 3.570771 1.090451 2.756849 36 H 2.180768 4.267717 2.729272 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422260 2.762343 3.796263 3.771565 39 H 3.774078 3.895030 2.132920 3.656861 4.977996 40 H 5.167465 5.105774 3.433306 5.655371 6.482975 41 H 5.645317 5.738288 3.432396 5.414087 7.059277 42 H 5.129772 2.887602 3.960046 6.446129 5.647550 43 H 4.968836 5.511728 7.240143 5.807234 3.512404 44 H 6.537438 4.479822 5.093917 7.346990 7.024445 45 H 6.384038 6.906496 8.651685 6.939537 4.881949 46 H 4.577287 5.181821 6.231832 4.653646 3.718297 47 H 8.327270 8.741113 10.465997 8.688303 6.895610 48 H 7.057955 7.474692 8.593914 7.015650 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800897 4.352645 6.837759 4.569118 5.043401 22 C 6.691859 7.346469 1.374757 8.042654 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844910 1.474388 9.298040 9.216261 25 C 4.952642 4.418288 7.270852 5.637821 5.159936 26 C 9.160846 9.208745 2.518006 10.530102 10.575909 27 C 8.135051 7.619927 2.489249 9.445302 8.997583 28 C 10.354917 10.202238 3.790254 11.718126 11.583958 29 C 9.456152 8.788659 3.771493 10.750180 10.157304 30 C 10.496201 10.022491 4.287725 11.826988 11.402491 31 C 11.842533 11.241087 5.720094 13.159602 12.612421 32 H 2.750736 3.857302 4.323177 3.978580 4.823991 33 H 4.149828 4.513290 3.628371 5.486150 5.771442 34 H 2.902043 4.139861 4.791169 4.181589 5.135333 35 H 4.588930 3.870993 4.121354 5.613341 5.026839 36 H 3.402007 3.024750 5.370348 4.186849 3.872567 37 H 4.571192 4.651744 4.315643 5.534681 5.600019 38 H 4.050794 2.940721 4.957546 5.114390 4.265024 39 H 3.355168 1.083173 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415447 41 H 3.845017 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830640 7.109784 4.414800 5.398657 43 H 7.612513 8.387923 2.218439 8.951148 9.636120 44 H 5.844297 4.979465 7.978431 6.428700 5.631601 45 H 9.289276 9.603515 2.749892 10.658816 10.943133 46 H 7.369402 6.657699 2.675478 8.636601 8.025461 47 H 11.288138 11.233559 4.665552 12.659231 12.613418 48 H 9.790305 8.865486 4.638583 11.031550 10.203257 21 22 23 24 25 21 C 0.000000 22 C 6.926645 0.000000 23 C 5.116591 8.889540 0.000000 24 C 7.804305 2.546450 9.844818 0.000000 25 C 2.096057 7.722289 5.704805 7.931759 0.000000 26 C 8.866409 3.040587 11.151274 1.406466 9.065448 27 C 7.928763 3.785778 9.802051 1.406135 7.695646 28 C 9.885538 4.426587 12.256475 2.431518 9.867145 29 C 9.051187 4.970840 11.038173 2.431243 8.620578 30 C 9.976759 5.237714 12.213625 2.813532 9.671287 31 C 11.193337 6.646525 13.486266 4.245917 10.733958 32 H 4.986676 4.229907 4.847638 5.704627 6.082908 33 H 3.212807 3.871117 6.152573 4.633056 3.882067 34 H 2.658148 4.642346 5.125875 6.040109 4.151326 35 H 6.441965 4.883771 5.769507 4.927687 6.570758 36 H 6.205532 5.795621 4.359815 6.424048 6.645256 37 H 7.051431 4.633139 5.967354 5.385288 7.643519 38 H 3.709969 5.718070 5.167904 5.629200 3.182082 39 H 4.733815 7.337599 3.378697 7.476991 4.359051 40 H 5.075417 8.535146 2.164661 10.006482 6.379539 41 H 5.829385 9.484966 2.145790 9.896387 5.632463 42 H 1.080850 6.991679 5.196263 8.194213 3.154959 43 H 7.673274 1.079819 9.861361 2.953571 8.536806 44 H 3.140449 8.543304 6.307210 8.497097 1.081039 45 H 9.046829 2.744145 11.396690 2.166607 9.473504 46 H 7.308891 4.047837 8.896060 2.148702 6.968628 47 H 10.748509 5.087278 13.247575 3.414329 10.789959 48 H 9.353670 5.911643 11.188446 3.414062 8.691087 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832355 6.153848 8.101092 7.535758 8.417275 33 H 5.733605 4.909821 6.823662 6.145422 7.008902 34 H 7.083175 6.476388 8.293727 7.780493 8.610060 35 H 6.262582 4.725515 7.206768 5.914053 7.064965 36 H 7.717640 6.398417 8.780455 7.641847 8.755377 37 H 6.541070 5.591871 7.645951 6.848136 7.787934 38 H 6.965576 5.254172 7.809366 6.323652 7.537079 39 H 8.870156 7.072756 9.756062 8.149025 9.442423 40 H 11.179339 10.263184 12.416459 11.595532 12.615825 41 H 11.280765 9.549404 12.217304 10.632514 11.929680 42 H 9.188297 8.482264 10.289057 9.661952 10.512509 43 H 2.932048 4.329681 4.271318 5.333237 5.317432 44 H 9.627866 8.110122 10.315971 8.910249 9.992717 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271140 0.000000 34 H 9.969285 2.631999 1.779506 0.000000 35 H 8.310308 3.063919 4.262852 4.761370 0.000000 36 H 10.038573 2.504685 4.730625 4.559516 1.776004 37 H 9.102762 2.483430 4.864426 4.903141 1.774367 38 H 8.700185 4.050710 2.602133 3.472970 3.491866 39 H 10.592188 4.314120 4.552821 4.598603 3.559435 40 H 13.975277 4.506071 6.160858 4.660337 6.484498 41 H 13.077560 5.801475 6.627302 6.136241 5.586596 42 H 11.776155 4.948295 3.598869 2.560376 6.873852 43 H 6.655949 5.164323 4.722177 5.433218 5.936488 44 H 10.955845 7.016595 4.777119 5.203771 7.172630 45 H 4.590950 6.867880 5.948220 7.113231 6.724901 46 H 4.608234 5.582582 4.415934 5.965876 3.871643 47 H 2.679506 8.980838 7.715726 9.136398 8.224888 48 H 2.681522 8.061396 6.627460 8.296590 6.131041 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830395 0.000000 39 H 3.164186 4.713445 2.454635 0.000000 40 H 4.993429 6.183436 6.090259 4.956631 0.000000 41 H 4.535134 6.302393 4.815642 2.503486 4.302640 42 H 6.467757 7.226496 4.536985 5.388230 4.703639 43 H 6.827653 5.588286 6.718540 8.400807 9.375073 44 H 7.335236 8.394378 3.709960 4.758052 7.204997 45 H 8.026190 6.748432 7.500484 9.376264 11.218909 46 H 5.569719 4.982354 4.337286 6.054058 9.507608 47 H 9.765348 8.558223 8.841818 10.813935 13.319388 48 H 7.888242 7.263560 6.398513 8.119475 11.935414 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531268 7.666835 0.000000 44 H 5.920338 4.170250 9.359245 0.000000 45 H 11.718158 9.245947 2.271315 10.118216 0.000000 46 H 8.531373 7.927078 4.798480 7.359656 4.300288 47 H 13.268178 11.104765 4.721836 11.244990 2.456555 48 H 10.575627 10.055159 6.354244 8.860120 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563614161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2180 1091. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1453 732. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000000253 -0.000000376 2 9 0.000000141 -0.000000878 -0.000000152 3 9 -0.000000079 -0.000000111 -0.000000164 4 8 -0.000000127 0.000000405 0.000000183 5 7 -0.000000149 -0.000000324 0.000000822 6 7 -0.000000166 0.000000261 -0.000000150 7 7 -0.000000400 -0.000000112 0.000000993 8 7 -0.000000303 -0.000000542 0.000001290 9 7 -0.000000224 0.000001186 0.000000154 10 6 -0.000000010 -0.000000095 0.000000084 11 6 0.000000209 -0.000000235 -0.000000507 12 6 -0.000000031 -0.000000429 0.000000263 13 6 -0.000000034 -0.000000087 0.000000005 14 6 0.000000093 0.000000331 -0.000000763 15 6 0.000000208 -0.000000648 -0.000000795 16 6 0.000000266 -0.000000381 -0.000000268 17 6 -0.000000041 0.000000301 0.000000061 18 6 0.000000273 0.000000028 -0.000000238 19 6 -0.000000143 -0.000000497 -0.000000303 20 6 -0.000000003 0.000000316 -0.000000004 21 6 -0.000000071 -0.000000774 0.000000989 22 6 0.000000162 -0.000000993 -0.000000628 23 6 0.000000198 -0.000000082 0.000000066 24 6 -0.000000008 0.000000152 -0.000000353 25 6 -0.000000140 0.000000026 0.000001334 26 6 0.000000099 0.000000025 -0.000000397 27 6 0.000000016 0.000000565 -0.000000054 28 6 -0.000000009 0.000000281 -0.000000389 29 6 -0.000000006 0.000000846 0.000000069 30 6 -0.000000085 0.000000672 -0.000000008 31 6 -0.000000001 0.000000987 -0.000000027 32 1 0.000000191 -0.000000490 -0.000000552 33 1 -0.000000063 -0.000000368 0.000000378 34 1 0.000000015 -0.000000786 0.000000234 35 1 0.000000107 0.000000539 -0.000000664 36 1 0.000000151 0.000000300 -0.000000829 37 1 0.000000265 0.000000147 -0.000001114 38 1 -0.000000068 0.000000344 0.000000450 39 1 -0.000000091 0.000000596 0.000000139 40 1 0.000000166 -0.000000786 -0.000000227 41 1 -0.000000070 0.000000604 0.000000089 42 1 -0.000000162 -0.000001019 0.000000932 43 1 0.000000240 -0.000000836 -0.000000551 44 1 -0.000000424 0.000000190 0.000001604 45 1 0.000000134 -0.000000412 -0.000000389 46 1 -0.000000068 0.000000726 -0.000000089 47 1 0.000000049 0.000000113 -0.000000269 48 1 -0.000000128 0.000001199 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001604 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000065 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 34 DE= 4.09D-12 DEPred=-2.13D-11 R=-1.92D-01 Trust test=-1.92D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00119 0.00240 0.00298 0.00453 0.00560 Eigenvalues --- 0.00658 0.00954 0.01218 0.01384 0.01455 Eigenvalues --- 0.01746 0.01836 0.01921 0.01995 0.02018 Eigenvalues --- 0.02082 0.02089 0.02109 0.02121 0.02130 Eigenvalues --- 0.02135 0.02148 0.02162 0.02173 0.02192 Eigenvalues --- 0.02201 0.02227 0.02234 0.02245 0.02370 Eigenvalues --- 0.02443 0.02498 0.02706 0.02861 0.03806 Eigenvalues --- 0.04735 0.04869 0.05192 0.05527 0.05614 Eigenvalues --- 0.05628 0.05812 0.05926 0.06410 0.07205 Eigenvalues --- 0.07760 0.08084 0.08240 0.09417 0.12373 Eigenvalues --- 0.14460 0.15122 0.15384 0.15979 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16030 0.16089 0.16100 0.16448 0.17362 Eigenvalues --- 0.17964 0.18643 0.19994 0.21065 0.21946 Eigenvalues --- 0.22437 0.22703 0.23010 0.23946 0.24080 Eigenvalues --- 0.24190 0.24436 0.24747 0.24980 0.25000 Eigenvalues --- 0.25166 0.25552 0.25760 0.25930 0.26496 Eigenvalues --- 0.26849 0.27289 0.28259 0.29144 0.30672 Eigenvalues --- 0.31498 0.31807 0.32938 0.34153 0.34427 Eigenvalues --- 0.34538 0.34637 0.34679 0.34835 0.35156 Eigenvalues --- 0.35250 0.35431 0.35470 0.35516 0.35538 Eigenvalues --- 0.35623 0.35674 0.35691 0.35945 0.36103 Eigenvalues --- 0.36141 0.40743 0.41117 0.41327 0.41916 Eigenvalues --- 0.42693 0.42743 0.43950 0.44416 0.45375 Eigenvalues --- 0.45593 0.46125 0.46540 0.46897 0.47136 Eigenvalues --- 0.47176 0.48021 0.48497 0.49367 0.50730 Eigenvalues --- 0.51602 0.53109 0.53506 0.54706 0.59374 Eigenvalues --- 0.62631 0.63959 1.25516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.77711500D-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: 0.45313 0.54687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 -0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 -0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 -0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 0.00000 2.64652 R26 2.06065 -0.00000 -0.00000 0.00000 -0.00000 2.06065 R27 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 -0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 -0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 -0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 -0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 -0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 -0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 -0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 -0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 -0.00000 0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R51 2.70682 0.00000 -0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 -0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 -0.00000 0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 -0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 -0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 -0.00000 0.00000 0.00000 1.90421 A11 1.93156 0.00000 0.00000 -0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 -0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 -0.00000 -0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 -0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 0.00000 1.87042 A21 1.95483 -0.00000 -0.00000 0.00000 -0.00000 1.95483 A22 1.89063 0.00000 -0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 0.00000 0.00000 -0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 -0.00000 -0.00000 0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 -0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 -0.00000 0.00000 2.10825 A29 2.02741 0.00000 -0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 -0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 0.00000 2.10745 A38 2.19657 0.00000 -0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 -0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 -0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 -0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 -0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 -0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 -0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 -0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 -0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 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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=-2.242646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801151 2.573664 2 9 0 -3.571808 -1.088438 1.762073 3 9 0 -7.055756 -1.114351 -1.388148 4 8 0 -0.881493 0.248945 -1.298830 5 7 0 -2.097697 2.061157 0.693434 6 7 0 1.545451 -1.031312 0.247030 7 7 0 -1.780922 2.763223 -0.430087 8 7 0 -3.429270 3.811261 0.714033 9 7 0 8.644193 1.043168 -1.642081 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252271 12 6 0 -1.417775 0.807713 0.993753 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813845 -2.555114 -0.943459 15 6 0 0.473757 -1.417740 0.869462 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549059 -0.283556 -1.777165 18 6 0 2.657254 -1.002420 1.071295 19 6 0 -5.327665 -1.107732 0.209038 20 6 0 -4.888879 -0.495665 -2.100925 21 6 0 -3.082339 2.703240 1.354403 22 6 0 2.414600 -1.387442 2.368535 23 6 0 -5.757331 -0.904314 -1.097021 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610170 3.797929 -0.369595 26 6 0 5.138488 -0.616793 1.258709 27 6 0 4.007944 -0.103751 -0.816665 28 6 0 6.344636 -0.202507 0.711603 29 6 0 5.210083 0.312390 -1.373802 30 6 0 6.390329 0.267277 -0.612928 31 6 0 7.633471 0.695266 -1.181395 32 1 0 -1.542248 -2.027670 1.017395 33 1 0 -0.355616 1.018408 1.134294 34 1 0 -1.835899 0.425652 1.924259 35 1 0 -0.157222 -2.147931 -1.712960 36 1 0 -1.803880 -2.721141 -1.375113 37 1 0 -0.415026 -3.519412 -0.617079 38 1 0 -1.049491 1.210161 -1.366277 39 1 0 -2.849504 0.027238 -2.543515 40 1 0 -6.008121 -1.427825 0.988356 41 1 0 -5.258938 -0.349805 -3.109119 42 1 0 -3.501926 2.336897 2.280673 43 1 0 3.102666 -1.446914 3.198618 44 1 0 -2.616098 4.564914 -1.131398 45 1 0 5.127371 -0.983322 2.279622 46 1 0 3.094395 -0.070022 -1.398062 47 1 0 7.254711 -0.241899 1.300140 48 1 0 5.242813 0.673991 -2.395834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.289000 6.323613 0.000000 5 N 5.154887 3.637986 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799497 7 N 6.022557 4.779973 6.616445 2.808074 1.362184 8 N 7.241515 5.012560 6.467783 4.820050 2.199176 9 N 9.388879 12.859343 15.849536 9.564900 11.039888 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742961 2.970785 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267838 10.020178 4.439160 5.669026 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039659 3.844814 6.154968 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195340 5.921117 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643282 11.181130 5.223400 6.599259 25 C 7.163515 5.417134 6.703072 4.055501 2.099770 26 C 4.730119 8.737567 12.488115 6.597779 7.736493 27 C 4.997736 8.066731 11.124449 4.925797 6.651773 28 C 6.107512 10.011205 13.594518 7.514159 8.740566 29 C 6.318623 9.429615 12.348547 6.092368 7.793286 30 C 6.798876 10.330671 13.539094 7.304122 8.773322 31 C 8.227313 11.721940 14.801718 8.527462 10.003813 32 H 2.781433 2.357078 6.084371 3.314283 4.139080 33 H 3.353845 3.895741 7.470158 2.605516 2.077626 34 H 3.475205 2.309146 6.371072 3.366068 2.063576 35 H 4.395668 4.985758 6.983091 2.537930 5.222317 36 H 4.792828 3.953887 5.492190 3.110952 5.218773 37 H 3.807225 4.640611 7.104799 3.857835 5.974243 38 H 5.275996 4.629494 6.440424 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248942 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941739 3.465076 6.164501 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243116 6.754724 44 H 8.099238 6.422301 7.213219 4.654512 3.141266 45 H 4.460954 8.715195 12.723927 7.101426 7.999154 46 H 4.925315 7.447274 10.203739 3.989896 5.989499 47 H 6.807331 10.869384 14.586896 8.555314 9.650891 48 H 7.140770 9.904135 12.468697 6.236281 8.083990 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958194 2.263724 0.000000 9 N 7.633109 10.635343 12.608811 0.000000 10 C 3.240264 3.009955 4.531471 10.396397 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566555 2.446062 3.625694 10.404146 1.555421 13 C 4.692808 3.474083 4.457983 11.854985 1.542537 14 C 3.050494 5.429872 7.079440 10.143480 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357269 4.733544 12.950512 2.585603 17 C 5.532678 3.771444 4.794575 12.265962 2.559821 18 C 1.384325 6.010959 7.768201 6.884059 4.467457 19 C 6.873645 5.288872 5.296736 14.257132 3.879799 20 C 6.870256 4.803275 5.348276 13.628008 3.857593 21 C 6.048933 2.209455 1.325951 12.216641 3.628888 22 C 2.320136 6.531670 7.994668 7.797482 4.856443 23 C 7.426521 5.450455 5.562053 14.542822 4.347263 24 C 2.461847 6.697407 8.586079 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656269 4.163058 26 C 3.755694 7.883830 9.659753 4.843555 6.864713 27 C 2.838255 6.471472 8.542981 4.846807 5.615136 28 C 4.892333 8.724889 10.565964 3.518451 7.959420 29 C 4.226365 7.468020 9.551941 3.521239 6.906414 30 C 5.089077 8.545906 10.523554 2.596356 7.985698 31 C 6.487330 9.668076 11.648447 1.163970 9.303089 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933027 2.742839 4.174207 9.418356 2.165306 34 H 4.045907 3.318163 3.932662 11.087490 2.198709 35 H 2.826215 5.329315 7.218626 9.362321 2.845344 36 H 4.087161 5.565236 7.048312 11.108714 2.785481 37 H 3.283412 6.432118 8.037182 10.194960 3.518417 38 H 3.789550 1.955362 4.093502 9.699045 1.947386 39 H 5.312560 3.618572 5.026587 11.573667 2.720136 40 H 7.600213 6.119321 5.845832 15.090239 4.741281 41 H 7.617604 5.381891 5.939583 14.049542 4.727916 42 H 6.399730 3.239110 2.152532 12.829261 4.032850 43 H 3.362963 7.398797 8.745729 7.767972 5.879041 44 H 7.108889 2.106050 2.152872 11.809219 5.000804 45 H 4.118724 8.312860 9.932533 5.643975 7.164551 46 H 2.455531 5.721273 7.879309 5.665598 4.826114 47 H 5.858999 9.678176 11.441988 3.498389 8.941527 48 H 4.854202 7.586956 9.732357 3.503402 7.224499 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459648 5.944433 4.303327 2.231791 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554168 24 C 4.957893 5.563966 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184582 26 C 6.194405 6.714463 8.378522 6.636031 4.748973 27 C 5.233977 5.791961 7.081823 5.410629 4.130384 28 C 7.386267 7.832955 9.479924 7.714780 5.997410 29 C 6.598499 7.055435 8.351333 6.685468 5.518910 30 C 7.568435 7.989993 9.476289 7.744370 6.327921 31 C 8.945428 9.309617 10.775921 9.054210 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771561 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647554 43 H 4.968836 5.511730 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384033 6.906534 8.651696 6.939513 4.881946 46 H 4.577292 5.181783 6.231817 4.653674 3.718299 47 H 8.327268 8.741143 10.466006 8.688285 6.895609 48 H 7.057958 7.474665 8.593903 7.015669 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352643 6.837763 4.569120 5.043399 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474387 9.298041 9.216260 25 C 4.952647 4.418290 7.270851 5.637828 5.159939 26 C 9.160854 9.208748 2.518006 10.530108 10.575912 27 C 8.135044 7.619920 2.489249 9.445297 8.997577 28 C 10.354923 10.202241 3.790253 11.718131 11.583959 29 C 9.456146 8.788653 3.771493 10.750175 10.157298 30 C 10.496202 10.022489 4.287725 11.826988 11.402489 31 C 11.842533 11.241085 5.720094 13.159602 12.612419 32 H 2.750737 3.857304 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902042 4.139859 4.791176 4.181588 5.135330 35 H 4.588928 3.870991 4.121352 5.613338 5.026836 36 H 3.402004 3.024750 5.370347 4.186846 3.872566 37 H 4.571191 4.651744 4.315641 5.534680 5.600018 38 H 4.050796 2.940724 4.957543 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830637 7.109791 4.414801 5.398653 43 H 7.612516 8.387924 2.218439 8.951151 9.636121 44 H 5.844303 4.979467 7.978428 6.428708 5.631605 45 H 9.289288 9.603522 2.749891 10.658826 10.943139 46 H 7.369389 6.657686 2.675478 8.636590 8.025450 47 H 11.288148 11.233565 4.665551 12.659239 12.613422 48 H 9.790294 8.865475 4.638583 11.031541 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804309 2.546449 9.844818 0.000000 25 C 2.096058 7.722289 5.704810 7.931758 0.000000 26 C 8.866441 3.040588 11.151278 1.406466 9.065475 27 C 7.928736 3.785777 9.802045 1.406135 7.695610 28 C 9.885566 4.426587 12.256478 2.431518 9.867169 29 C 9.051162 4.970839 11.038167 2.431243 8.620543 30 C 9.976761 5.237713 12.213624 2.813532 9.671282 31 C 11.193338 6.646524 13.486265 4.245917 10.733951 32 H 4.986679 4.229907 4.847640 5.704626 6.082910 33 H 3.212807 3.871119 6.152573 4.633061 3.882066 34 H 2.658149 4.642353 5.125873 6.040116 4.151326 35 H 6.441963 4.883770 5.769504 4.927685 6.570755 36 H 6.205532 5.795621 4.359813 6.424046 6.645257 37 H 7.051432 4.633138 5.967353 5.385285 7.643518 38 H 3.709967 5.718067 5.167907 5.629197 3.182080 39 H 4.733811 7.337598 3.378697 7.476989 4.359050 40 H 5.075420 8.535148 2.164661 10.006483 6.379546 41 H 5.829383 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991688 5.196260 8.194221 3.154959 43 H 7.673278 1.079819 9.861363 2.953570 8.536804 44 H 3.140449 8.543302 6.307217 8.497094 1.081039 45 H 9.046884 2.744148 11.396697 2.166607 9.473555 46 H 7.308836 4.047835 8.896050 2.148702 6.968561 47 H 10.748553 5.087279 13.247581 3.414328 10.790000 48 H 9.353624 5.911641 11.188437 3.414062 8.691028 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417274 33 H 5.733632 4.909800 6.823685 6.145406 7.008906 34 H 7.083200 6.476375 8.293749 7.780482 8.610065 35 H 6.262567 4.725529 7.206756 5.914066 7.064965 36 H 7.717627 6.398429 8.780444 7.641857 8.755377 37 H 6.541047 5.591890 7.645932 6.848152 7.787932 38 H 6.965587 5.254150 7.809374 6.323632 7.537074 39 H 8.870158 7.072748 9.756064 8.149017 9.442420 40 H 11.179345 10.263179 12.416465 11.595527 12.615825 41 H 11.280766 9.549398 12.217305 10.632508 11.929677 42 H 9.188332 8.482241 10.289088 9.661931 10.512514 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627892 8.110082 10.315993 8.910210 9.992709 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324202 3.271139 0.000000 34 H 9.969290 2.632000 1.779506 0.000000 35 H 8.310308 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102761 2.483430 4.864427 4.903142 1.774367 38 H 8.700180 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314122 4.552821 4.598601 3.559433 40 H 13.975277 4.506072 6.160858 4.660336 6.484495 41 H 13.077557 5.801477 6.627302 6.136239 5.586593 42 H 11.776159 4.948298 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722177 5.433224 5.936488 44 H 10.955836 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867874 5.948264 7.113271 6.724876 46 H 4.608234 5.582586 4.415890 5.965845 3.871676 47 H 2.679506 8.980835 7.715760 9.136429 8.224870 48 H 2.681522 8.061399 6.627430 8.296568 6.131063 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993425 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388226 4.703640 43 H 6.827654 5.588286 6.718536 8.400806 9.375077 44 H 7.335236 8.394377 3.709959 4.758052 7.205006 45 H 8.026166 6.748392 7.500505 9.376269 11.218919 46 H 5.569744 4.982395 4.337242 6.054044 9.507598 47 H 9.765330 8.558194 8.841834 10.813939 13.319397 48 H 7.888261 7.263590 6.398481 8.119463 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920342 4.170250 9.359241 0.000000 45 H 11.718161 9.246006 2.271322 10.118266 0.000000 46 H 8.531363 7.927029 4.798476 7.359584 4.300288 47 H 13.268181 11.104812 4.721838 11.245030 2.456555 48 H 10.575618 10.055120 6.354240 8.860055 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564197293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1379. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1280 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1379. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 821 242. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000153 -0.000000782 -0.000000508 2 9 0.000000133 -0.000000850 -0.000000214 3 9 0.000000065 -0.000000086 -0.000000112 4 8 -0.000000031 0.000000311 0.000000128 5 7 -0.000000212 -0.000000468 0.000000945 6 7 0.000000074 0.000000035 -0.000000295 7 7 -0.000000104 0.000000075 0.000000750 8 7 -0.000000125 -0.000000695 0.000001370 9 7 -0.000000081 0.000001218 0.000000088 10 6 0.000000026 -0.000000091 -0.000000036 11 6 0.000000125 -0.000000173 -0.000000466 12 6 -0.000000009 -0.000000522 0.000000330 13 6 0.000000030 -0.000000059 -0.000000012 14 6 0.000000173 0.000000253 -0.000000784 15 6 0.000000240 -0.000000232 -0.000000519 16 6 0.000000038 -0.000000480 -0.000000084 17 6 -0.000000073 0.000000308 -0.000000007 18 6 -0.000000009 -0.000000124 -0.000000492 19 6 0.000000088 -0.000000478 -0.000000169 20 6 -0.000000035 0.000000306 0.000000024 21 6 -0.000000344 -0.000000440 0.000000985 22 6 0.000000213 -0.000000608 -0.000000482 23 6 0.000000005 -0.000000087 -0.000000115 24 6 0.000000091 0.000000143 -0.000000247 25 6 -0.000000485 0.000000016 0.000001484 26 6 0.000000124 0.000000005 -0.000000337 27 6 0.000000001 0.000000581 -0.000000156 28 6 0.000000029 0.000000310 -0.000000350 29 6 0.000000066 0.000000841 0.000000041 30 6 0.000000026 0.000000715 -0.000000105 31 6 -0.000000389 0.000000874 0.000000162 32 1 0.000000161 -0.000000456 -0.000000571 33 1 -0.000000009 -0.000000385 0.000000375 34 1 0.000000001 -0.000000775 0.000000245 35 1 0.000000100 0.000000543 -0.000000654 36 1 0.000000154 0.000000308 -0.000000802 37 1 0.000000242 0.000000178 -0.000001102 38 1 -0.000000162 0.000000399 0.000000467 39 1 -0.000000074 0.000000613 0.000000120 40 1 0.000000135 -0.000000784 -0.000000257 41 1 -0.000000071 0.000000608 0.000000080 42 1 -0.000000078 -0.000001021 0.000000854 43 1 0.000000211 -0.000000812 -0.000000509 44 1 -0.000000368 0.000000125 0.000001606 45 1 0.000000128 -0.000000335 -0.000000442 46 1 -0.000000044 0.000000676 -0.000000081 47 1 0.000000012 0.000000145 -0.000000266 48 1 -0.000000145 0.000001156 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001606 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000041 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 35 DE= 9.09D-12 DEPred=-2.24D-11 R=-4.06D-01 Trust test=-4.06D-01 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00108 0.00240 0.00316 0.00475 0.00547 Eigenvalues --- 0.00674 0.00953 0.01224 0.01372 0.01451 Eigenvalues --- 0.01745 0.01853 0.01919 0.01995 0.02018 Eigenvalues --- 0.02082 0.02088 0.02109 0.02121 0.02130 Eigenvalues --- 0.02135 0.02148 0.02162 0.02174 0.02192 Eigenvalues --- 0.02201 0.02227 0.02234 0.02248 0.02365 Eigenvalues --- 0.02403 0.02447 0.02687 0.02870 0.03804 Eigenvalues --- 0.04746 0.04866 0.05193 0.05528 0.05618 Eigenvalues --- 0.05621 0.05804 0.05914 0.06415 0.07179 Eigenvalues --- 0.07769 0.08087 0.08257 0.09417 0.12384 Eigenvalues --- 0.14444 0.15070 0.15396 0.15980 0.15999 Eigenvalues --- 0.16001 0.16004 0.16004 0.16006 0.16010 Eigenvalues --- 0.16028 0.16087 0.16102 0.16429 0.17372 Eigenvalues --- 0.17991 0.18680 0.19814 0.20898 0.21948 Eigenvalues --- 0.22437 0.22699 0.23057 0.23916 0.24108 Eigenvalues --- 0.24188 0.24437 0.24734 0.24950 0.24999 Eigenvalues --- 0.25160 0.25577 0.25763 0.25910 0.26537 Eigenvalues --- 0.26875 0.27305 0.28238 0.29136 0.30677 Eigenvalues --- 0.31504 0.31806 0.32783 0.34231 0.34426 Eigenvalues --- 0.34539 0.34640 0.34678 0.34834 0.35162 Eigenvalues --- 0.35254 0.35430 0.35462 0.35516 0.35541 Eigenvalues --- 0.35626 0.35688 0.35694 0.35942 0.36101 Eigenvalues --- 0.36113 0.40630 0.41145 0.41263 0.41925 Eigenvalues --- 0.42708 0.42740 0.43957 0.44356 0.45389 Eigenvalues --- 0.45579 0.46154 0.46552 0.46932 0.47136 Eigenvalues --- 0.47188 0.48071 0.48477 0.49411 0.50992 Eigenvalues --- 0.51598 0.53108 0.53528 0.54730 0.59359 Eigenvalues --- 0.62969 0.63902 1.25471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.82470142D-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: 0.63662 0.36338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 -0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 -0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 -0.00000 0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 -0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 -0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 -0.00000 0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 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0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 -0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 -0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 -0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 -0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 -0.00000 0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.846440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801151 2.573663 2 9 0 -3.571808 -1.088440 1.762072 3 9 0 -7.055757 -1.114347 -1.388149 4 8 0 -0.881493 0.248947 -1.298830 5 7 0 -2.097697 2.061156 0.693438 6 7 0 1.545451 -1.031312 0.247028 7 7 0 -1.780923 2.763224 -0.430083 8 7 0 -3.429271 3.811259 0.714041 9 7 0 8.644194 1.043165 -1.642081 10 6 0 -1.567085 -0.226784 -0.158141 11 6 0 -0.895875 -1.588491 0.252268 12 6 0 -1.417775 0.807711 0.993754 13 6 0 -3.056457 -0.467852 -0.479200 14 6 0 -0.813845 -2.555113 -0.943463 15 6 0 0.473757 -1.417741 0.869459 16 6 0 -3.985248 -0.883655 0.479315 17 6 0 -3.549059 -0.283553 -1.777166 18 6 0 2.657254 -1.002420 1.071293 19 6 0 -5.327665 -1.107732 0.209037 20 6 0 -4.888880 -0.495662 -2.100925 21 6 0 -3.082339 2.703237 1.354409 22 6 0 2.414600 -1.387444 2.368533 23 6 0 -5.757331 -0.904312 -1.097022 24 6 0 3.950185 -0.573004 0.507600 25 6 0 -2.610171 3.797929 -0.369588 26 6 0 5.138485 -0.616775 1.258715 27 6 0 4.007948 -0.103769 -0.816672 28 6 0 6.344633 -0.202491 0.711608 29 6 0 5.210087 0.312371 -1.373809 30 6 0 6.390330 0.267275 -0.612929 31 6 0 7.633472 0.695263 -1.181395 32 1 0 -1.542248 -2.027671 1.017392 33 1 0 -0.355615 1.018406 1.134295 34 1 0 -1.835897 0.425649 1.924259 35 1 0 -0.157223 -2.147929 -1.712964 36 1 0 -1.803880 -2.721139 -1.375117 37 1 0 -0.415026 -3.519411 -0.617084 38 1 0 -1.049492 1.210164 -1.366275 39 1 0 -2.849504 0.027242 -2.543515 40 1 0 -6.008121 -1.427825 0.988355 41 1 0 -5.258938 -0.349800 -3.109119 42 1 0 -3.501924 2.336892 2.280679 43 1 0 3.102666 -1.446919 3.198616 44 1 0 -2.616100 4.564916 -1.131390 45 1 0 5.127365 -0.983288 2.279633 46 1 0 3.094401 -0.070052 -1.398074 47 1 0 7.254705 -0.241869 1.300151 48 1 0 5.242820 0.673958 -2.395846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456570 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676222 4.289000 6.323613 0.000000 5 N 5.154883 3.637985 6.244932 2.955061 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799496 7 N 6.022554 4.779972 6.616444 2.808075 1.362184 8 N 7.241510 5.012558 6.467782 4.820051 2.199176 9 N 9.388879 12.859343 15.849536 9.564901 11.039891 10 C 3.913954 2.906644 5.694401 1.413339 2.498280 11 C 2.854686 3.112904 6.392177 2.404640 3.867677 12 C 3.742957 2.970784 6.415186 2.419867 1.457261 13 C 5.059761 2.382019 4.151933 2.432295 2.947911 14 C 3.923030 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052217 4.329674 16 C 5.260095 1.363208 3.601203 3.752050 3.504369 17 C 6.303252 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267837 10.020178 4.439160 5.669024 19 C 6.559977 2.344210 2.353157 4.886991 4.550734 20 C 7.441397 4.124174 2.363510 4.154148 4.704942 21 C 6.039654 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195340 5.921116 23 C 7.526502 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643281 11.181130 5.223400 6.599258 25 C 7.163511 5.417132 6.703071 4.055501 2.099770 26 C 4.730119 8.737564 12.488114 6.597776 7.736484 27 C 4.997736 8.066734 11.124451 4.925802 6.651784 28 C 6.107512 10.011202 13.594517 7.514157 8.740558 29 C 6.318624 9.429618 12.348549 6.092372 7.793296 30 C 6.798877 10.330672 13.539095 7.304123 8.773323 31 C 8.227312 11.721940 14.801718 8.527463 10.003815 32 H 2.781433 2.357078 6.084371 3.314283 4.139079 33 H 3.353842 3.895741 7.470158 2.605516 2.077626 34 H 3.475200 2.309146 6.371073 3.366068 2.063576 35 H 4.395669 4.985758 6.983091 2.537930 5.222318 36 H 4.792829 3.953888 5.492190 3.110953 5.218773 37 H 3.807228 4.640611 7.104799 3.857835 5.974242 38 H 5.275994 4.629494 6.440423 0.978115 2.462791 39 H 6.519094 4.506057 4.508953 2.339115 3.896137 40 H 6.953442 2.578651 2.616024 5.858762 5.248941 41 H 8.398245 5.207735 2.602850 4.774691 5.501417 42 H 5.941734 3.465074 6.164501 4.902964 2.137105 43 H 2.458085 6.836721 11.150899 6.243117 6.754723 44 H 8.099234 6.422300 7.213218 4.654513 3.141266 45 H 4.460954 8.715190 12.723925 7.101421 7.999136 46 H 4.925316 7.447279 10.203742 3.989905 5.989520 47 H 6.807331 10.869380 14.586894 8.555310 9.650878 48 H 7.140771 9.904140 12.468700 6.236288 8.084008 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635347 12.608815 0.000000 10 C 3.240263 3.009955 4.531472 10.396397 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566554 2.446062 3.625694 10.404147 1.555421 13 C 4.692808 3.474083 4.457982 11.854986 1.542537 14 C 3.050494 5.429872 7.079440 10.143480 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733542 12.950513 2.585603 17 C 5.532678 3.771444 4.794575 12.265963 2.559821 18 C 1.384325 6.010958 7.768200 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257133 3.879800 20 C 6.870256 4.803275 5.348277 13.628008 3.857593 21 C 6.048933 2.209455 1.325951 12.216643 3.628888 22 C 2.320136 6.531669 7.994666 7.797482 4.856442 23 C 7.426521 5.450454 5.562052 14.542822 4.347264 24 C 2.461847 6.697407 8.586079 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656273 4.163059 26 C 3.755695 7.883821 9.659741 4.843554 6.864710 27 C 2.838254 6.471485 8.542994 4.846807 5.615139 28 C 4.892333 8.724882 10.565954 3.518451 7.959418 29 C 4.226365 7.468033 9.551955 3.521238 6.906418 30 C 5.089077 8.545909 10.523556 2.596356 7.985699 31 C 6.487330 9.668079 11.648450 1.163970 9.303089 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933026 2.742839 4.174207 9.418357 2.165306 34 H 4.045906 3.318163 3.932662 11.087490 2.198709 35 H 2.826216 5.329316 7.218627 9.362320 2.845344 36 H 4.087161 5.565236 7.048312 11.108713 2.785481 37 H 3.283412 6.432118 8.037182 10.194959 3.518417 38 H 3.789550 1.955363 4.093503 9.699046 1.947386 39 H 5.312560 3.618572 5.026589 11.573667 2.720136 40 H 7.600213 6.119319 5.845830 15.090239 4.741281 41 H 7.617604 5.381891 5.939584 14.049543 4.727916 42 H 6.399729 3.239110 2.152532 12.829262 4.032850 43 H 3.362963 7.398796 8.745727 7.767973 5.879040 44 H 7.108890 2.106050 2.152872 11.809224 5.000804 45 H 4.118726 8.312843 9.932511 5.643974 7.164545 46 H 2.455530 5.721297 7.879334 5.665598 4.826122 47 H 5.858999 9.678164 11.441971 3.498388 8.941522 48 H 4.854201 7.586977 9.732379 3.503402 7.224505 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947125 18 C 3.693103 4.459647 5.944433 4.303327 2.231791 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464746 22 C 3.934239 4.625561 6.235999 4.770286 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554168 24 C 4.957893 5.563965 7.076571 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194406 6.714455 8.378519 6.636036 4.748974 27 C 5.233977 5.791969 7.081826 5.410624 4.130384 28 C 7.386267 7.832948 9.479922 7.714784 5.997411 29 C 6.598498 7.055442 8.351336 6.685464 5.518910 30 C 7.568435 7.989993 9.476290 7.744370 6.327921 31 C 8.945428 9.309618 10.775921 9.054210 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587046 34 H 2.781358 1.089330 2.839846 4.260676 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346990 7.024443 45 H 6.384035 6.906520 8.651692 6.939522 4.881947 46 H 4.577290 5.181798 6.231823 4.653664 3.718299 47 H 8.327269 8.741132 10.466002 8.688291 6.895609 48 H 7.057957 7.474677 8.593908 7.015662 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352644 6.837761 4.569119 5.043400 22 C 6.691861 7.346469 1.374756 8.042656 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474387 9.298041 9.216260 25 C 4.952646 4.418290 7.270850 5.637826 5.159938 26 C 9.160851 9.208747 2.518006 10.530106 10.575911 27 C 8.135047 7.619923 2.489249 9.445299 8.997579 28 C 10.354921 10.202240 3.790253 11.718130 11.583958 29 C 9.456148 8.788655 3.771493 10.750177 10.157300 30 C 10.496202 10.022490 4.287725 11.826989 11.402490 31 C 11.842533 11.241086 5.720094 13.159603 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628373 5.486150 5.771442 34 H 2.902042 4.139859 4.791173 4.181588 5.135331 35 H 4.588928 3.870991 4.121353 5.613338 5.026836 36 H 3.402005 3.024750 5.370348 4.186847 3.872566 37 H 4.571191 4.651744 4.315642 5.534680 5.600019 38 H 4.050796 2.940724 4.957543 5.114393 4.265026 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109789 4.414800 5.398654 43 H 7.612515 8.387923 2.218439 8.951150 9.636121 44 H 5.844301 4.979467 7.978428 6.428706 5.631605 45 H 9.289284 9.603519 2.749891 10.658823 10.943136 46 H 7.369394 6.657691 2.675478 8.636595 8.025454 47 H 11.288145 11.233562 4.665551 12.659236 12.613420 48 H 9.790299 8.865479 4.638583 11.031544 10.203251 21 22 23 24 25 21 C 0.000000 22 C 6.926648 0.000000 23 C 5.116591 8.889541 0.000000 24 C 7.804308 2.546449 9.844818 0.000000 25 C 2.096058 7.722287 5.704809 7.931758 0.000000 26 C 8.866430 3.040588 11.151277 1.406466 9.065464 27 C 7.928748 3.785777 9.802048 1.406135 7.695624 28 C 9.885557 4.426587 12.256477 2.431518 9.867160 29 C 9.051173 4.970839 11.038170 2.431243 8.620557 30 C 9.976762 5.237713 12.213625 2.813532 9.671285 31 C 11.193340 6.646524 13.486265 4.245917 10.733955 32 H 4.986678 4.229907 4.847640 5.704626 6.082910 33 H 3.212807 3.871117 6.152573 4.633060 3.882066 34 H 2.658149 4.642350 5.125873 6.040114 4.151326 35 H 6.441963 4.883771 5.769505 4.927686 6.570756 36 H 6.205532 5.795621 4.359813 6.424046 6.645257 37 H 7.051432 4.633139 5.967353 5.385285 7.643519 38 H 3.709968 5.718067 5.167906 5.629197 3.182081 39 H 4.733813 7.337598 3.378697 7.476989 4.359051 40 H 5.075419 8.535148 2.164661 10.006483 6.379544 41 H 5.829383 9.484965 2.145790 9.896385 5.632465 42 H 1.080850 6.991685 5.196261 8.194220 3.154959 43 H 7.673276 1.079819 9.861362 2.953571 8.536803 44 H 3.140449 8.543301 6.307215 8.497094 1.081039 45 H 9.046864 2.744147 11.396695 2.166607 9.473535 46 H 7.308858 4.047836 8.896054 2.148702 6.968587 47 H 10.748537 5.087278 13.247579 3.414328 10.789985 48 H 9.353644 5.911642 11.188440 3.414062 8.691052 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101091 7.535759 8.417274 33 H 5.733623 4.909810 6.823677 6.145414 7.008906 34 H 7.083192 6.476381 8.293742 7.780487 8.610065 35 H 6.262573 4.725524 7.206761 5.914061 7.064965 36 H 7.717632 6.398424 8.780448 7.641853 8.755377 37 H 6.541055 5.591882 7.645938 6.848145 7.787932 38 H 6.965582 5.254158 7.809370 6.323639 7.537076 39 H 8.870156 7.072750 9.756062 8.149020 9.442421 40 H 11.179343 10.263181 12.416463 11.595529 12.615826 41 H 11.280765 9.549399 12.217304 10.632510 11.929677 42 H 9.188320 8.482251 10.289078 9.661941 10.512515 43 H 2.932049 4.329679 4.271318 5.333235 5.317431 44 H 9.627882 8.110097 10.315985 8.910225 9.992712 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324203 3.271139 0.000000 34 H 9.969290 2.631999 1.779506 0.000000 35 H 8.310308 3.063919 4.262853 4.761370 0.000000 36 H 10.038572 2.504685 4.730626 4.559516 1.776004 37 H 9.102760 2.483430 4.864426 4.903142 1.774367 38 H 8.700181 4.050710 2.602132 3.472969 3.491865 39 H 10.592186 4.314122 4.552821 4.598602 3.559433 40 H 13.975277 4.506072 6.160858 4.660336 6.484496 41 H 13.077558 5.801477 6.627302 6.136239 5.586593 42 H 11.776160 4.948297 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722177 5.433222 5.936489 44 H 10.955840 7.016597 4.777117 5.203772 7.172628 45 H 4.590950 6.867876 5.948248 7.113257 6.724886 46 H 4.608234 5.582585 4.415908 5.965858 3.871664 47 H 2.679506 8.980836 7.715748 9.136418 8.224876 48 H 2.681522 8.061398 6.627444 8.296578 6.131055 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703639 43 H 6.827654 5.588287 6.718536 8.400806 9.375076 44 H 7.335237 8.394378 3.709959 4.758053 7.205003 45 H 8.026175 6.748407 7.500496 9.376266 11.218915 46 H 5.569735 4.982379 4.337258 6.054049 9.507602 47 H 9.765337 8.558204 8.841827 10.813937 13.319394 48 H 7.888254 7.263577 6.398493 8.119467 11.935408 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531268 7.666840 0.000000 44 H 5.920342 4.170250 9.359241 0.000000 45 H 11.718160 9.245985 2.271319 10.118246 0.000000 46 H 8.531366 7.927049 4.798477 7.359611 4.300288 47 H 13.268179 11.104797 4.721837 11.245015 2.456555 48 H 10.575621 10.055137 6.354241 8.860081 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564898409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1644 1446. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3164 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000304 -0.000001005 -0.000000692 2 9 0.000000122 -0.000000840 -0.000000231 3 9 0.000000010 -0.000000094 -0.000000127 4 8 -0.000000061 0.000000372 0.000000142 5 7 -0.000000133 -0.000000315 0.000000666 6 7 0.000000110 -0.000000115 -0.000000442 7 7 -0.000000272 -0.000000028 0.000001112 8 7 -0.000000385 -0.000000360 0.000001404 9 7 -0.000000140 0.000001198 0.000000112 10 6 -0.000000047 -0.000000051 0.000000038 11 6 0.000000129 -0.000000142 -0.000000481 12 6 -0.000000068 -0.000000372 0.000000324 13 6 0.000000009 -0.000000090 -0.000000046 14 6 0.000000168 0.000000247 -0.000000764 15 6 0.000000009 -0.000000031 -0.000000313 16 6 0.000000090 -0.000000473 -0.000000151 17 6 -0.000000011 0.000000313 0.000000083 18 6 0.000000159 -0.000000227 -0.000000324 19 6 0.000000086 -0.000000477 -0.000000165 20 6 -0.000000049 0.000000304 0.000000011 21 6 -0.000000066 -0.000000842 0.000001015 22 6 0.000000116 -0.000000404 -0.000000424 23 6 0.000000067 -0.000000086 -0.000000078 24 6 0.000000045 0.000000118 -0.000000289 25 6 -0.000000217 -0.000000185 0.000001269 26 6 0.000000082 -0.000000022 -0.000000292 27 6 -0.000000037 0.000000571 -0.000000127 28 6 0.000000035 0.000000239 -0.000000198 29 6 -0.000000090 0.000000864 -0.000000038 30 6 -0.000000042 0.000000696 -0.000000085 31 6 -0.000000056 0.000000987 0.000000014 32 1 0.000000194 -0.000000462 -0.000000601 33 1 -0.000000075 -0.000000404 0.000000375 34 1 0.000000025 -0.000000764 0.000000219 35 1 0.000000108 0.000000543 -0.000000666 36 1 0.000000170 0.000000314 -0.000000795 37 1 0.000000245 0.000000170 -0.000001109 38 1 -0.000000136 0.000000347 0.000000459 39 1 -0.000000095 0.000000605 0.000000126 40 1 0.000000133 -0.000000786 -0.000000256 41 1 -0.000000075 0.000000608 0.000000071 42 1 -0.000000143 -0.000001006 0.000000930 43 1 0.000000182 -0.000000781 -0.000000549 44 1 -0.000000406 0.000000199 0.000001585 45 1 0.000000139 -0.000000359 -0.000000457 46 1 -0.000000053 0.000000707 -0.000000086 47 1 0.000000057 0.000000118 -0.000000264 48 1 -0.000000137 0.000001199 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001585 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000030 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 36 DE= -2.73D-12 DEPred=-4.85D-12 R= 5.63D-01 Trust test= 5.63D-01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00241 0.00301 0.00458 0.00575 Eigenvalues --- 0.00660 0.00955 0.01234 0.01387 0.01454 Eigenvalues --- 0.01746 0.01849 0.01922 0.01995 0.02018 Eigenvalues --- 0.02082 0.02090 0.02108 0.02121 0.02130 Eigenvalues --- 0.02136 0.02148 0.02162 0.02174 0.02192 Eigenvalues --- 0.02201 0.02227 0.02234 0.02246 0.02362 Eigenvalues --- 0.02398 0.02446 0.02682 0.02856 0.03805 Eigenvalues --- 0.04739 0.04871 0.05193 0.05527 0.05615 Eigenvalues --- 0.05623 0.05816 0.05932 0.06408 0.07198 Eigenvalues --- 0.07777 0.08084 0.08241 0.09422 0.12384 Eigenvalues --- 0.14453 0.15144 0.15387 0.15980 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16033 0.16089 0.16104 0.16424 0.17356 Eigenvalues --- 0.17957 0.18669 0.20026 0.21211 0.21948 Eigenvalues --- 0.22438 0.22706 0.23038 0.23957 0.24089 Eigenvalues --- 0.24190 0.24435 0.24744 0.24984 0.24999 Eigenvalues --- 0.25169 0.25626 0.25764 0.25933 0.26521 Eigenvalues --- 0.26872 0.27269 0.28268 0.29152 0.30685 Eigenvalues --- 0.31534 0.31806 0.32966 0.34179 0.34427 Eigenvalues --- 0.34537 0.34639 0.34681 0.34839 0.35160 Eigenvalues --- 0.35251 0.35430 0.35467 0.35517 0.35539 Eigenvalues --- 0.35622 0.35676 0.35695 0.35946 0.36107 Eigenvalues --- 0.36154 0.40753 0.41213 0.41255 0.41930 Eigenvalues --- 0.42632 0.42717 0.43919 0.44478 0.45373 Eigenvalues --- 0.45586 0.46131 0.46569 0.46881 0.47138 Eigenvalues --- 0.47177 0.48057 0.48570 0.49330 0.50769 Eigenvalues --- 0.51612 0.53084 0.53521 0.54717 0.59412 Eigenvalues --- 0.62752 0.63944 1.25491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.78125668D-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= 1.12510162D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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-3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.400478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801141 2.573671 2 9 0 -3.571810 -1.088430 1.762075 3 9 0 -7.055753 -1.114360 -1.388152 4 8 0 -0.881491 0.248944 -1.298828 5 7 0 -2.097700 2.061160 0.693430 6 7 0 1.545451 -1.031312 0.247032 7 7 0 -1.780925 2.763224 -0.430093 8 7 0 -3.429277 3.811261 0.714023 9 7 0 8.644193 1.043167 -1.642082 10 6 0 -1.567085 -0.226783 -0.158139 11 6 0 -0.895875 -1.588488 0.252277 12 6 0 -1.417776 0.807717 0.993752 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813844 -2.555115 -0.943450 15 6 0 0.473757 -1.417735 0.869467 16 6 0 -3.985249 -0.883652 0.479317 17 6 0 -3.549056 -0.283562 -1.777166 18 6 0 2.657255 -1.002418 1.071297 19 6 0 -5.327664 -1.107733 0.209037 20 6 0 -4.888876 -0.495674 -2.100928 21 6 0 -3.082344 2.703242 1.354397 22 6 0 2.414601 -1.387432 2.368539 23 6 0 -5.757328 -0.904320 -1.097024 24 6 0 3.950186 -0.573005 0.507601 25 6 0 -2.610175 3.797927 -0.369604 26 6 0 5.138496 -0.616828 1.258697 27 6 0 4.007938 -0.103720 -0.816653 28 6 0 6.344643 -0.202543 0.711590 29 6 0 5.210077 0.312421 -1.373791 30 6 0 6.390329 0.267275 -0.612929 31 6 0 7.633470 0.695264 -1.181396 32 1 0 -1.542248 -2.027665 1.017401 33 1 0 -0.355617 1.018414 1.134293 34 1 0 -1.835899 0.425659 1.924259 35 1 0 -0.157221 -2.147933 -1.712953 36 1 0 -1.803879 -2.721143 -1.375104 37 1 0 -0.415025 -3.519411 -0.617068 38 1 0 -1.049493 1.210160 -1.366279 39 1 0 -2.849500 0.027229 -2.543517 40 1 0 -6.008121 -1.427823 0.988355 41 1 0 -5.258932 -0.349819 -3.109123 42 1 0 -3.501930 2.336900 2.280668 43 1 0 3.102666 -1.446897 3.198623 44 1 0 -2.616105 4.564911 -1.131410 45 1 0 5.127384 -0.983386 2.279599 46 1 0 3.094384 -0.069966 -1.398042 47 1 0 7.254723 -0.241961 1.300118 48 1 0 5.242801 0.674048 -2.395814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676222 4.288999 6.323613 0.000000 5 N 5.154887 3.637983 6.244934 2.955060 0.000000 6 N 2.575969 5.337132 8.755652 3.149412 4.799500 7 N 6.022557 4.779970 6.616445 2.808074 1.362183 8 N 7.241515 5.012555 6.467782 4.820050 2.199176 9 N 9.388878 12.859343 15.849533 9.564898 11.039890 10 C 3.913956 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112905 6.392175 2.404639 3.867677 12 C 3.742961 2.970784 6.415187 2.419866 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421445 2.827299 5.063364 15 C 1.768805 4.155936 7.866537 3.052216 4.329675 16 C 5.260098 1.363208 3.601203 3.752051 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267841 10.020177 4.439159 5.669029 19 C 6.559980 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704944 21 C 6.039659 3.844810 6.154969 4.231658 1.348581 22 C 1.725638 6.024476 10.191904 5.195338 5.921118 23 C 7.526504 3.603448 1.347137 5.014432 5.039115 24 C 4.000754 7.643284 11.181129 5.223399 6.599263 25 C 7.163515 5.417129 6.703071 4.055501 2.099770 26 C 4.730119 8.737575 12.488116 6.597783 7.736515 27 C 4.997735 8.066727 11.124445 4.925788 6.651757 28 C 6.107512 10.011212 13.594519 7.514163 8.740585 29 C 6.318623 9.429612 12.348542 6.092360 7.793272 30 C 6.798876 10.330673 13.539092 7.304120 8.773325 31 C 8.227312 11.721941 14.801715 8.527460 10.003815 32 H 2.781434 2.357079 6.084369 3.314283 4.139079 33 H 3.353845 3.895741 7.470159 2.605515 2.077627 34 H 3.475205 2.309146 6.371075 3.366068 2.063576 35 H 4.395668 4.985758 6.983087 2.537930 5.222317 36 H 4.792828 3.953887 5.492186 3.110954 5.218772 37 H 3.807225 4.640612 7.104795 3.857835 5.974242 38 H 5.275996 4.629492 6.440422 0.978115 2.462791 39 H 6.519094 4.506057 4.508953 2.339116 3.896139 40 H 6.953446 2.578652 2.616023 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501420 42 H 5.941739 3.465070 6.164503 4.902963 2.137105 43 H 2.458085 6.836725 11.150900 6.243113 6.754721 44 H 8.099238 6.422297 7.213217 4.654512 3.141266 45 H 4.460954 8.715208 12.723930 7.101434 7.999189 46 H 4.925314 7.447264 10.203731 3.989878 5.989464 47 H 6.807331 10.869394 14.586898 8.555320 9.650920 48 H 7.140769 9.904128 12.468690 6.236269 8.083964 6 7 8 9 10 6 N 0.000000 7 N 5.091344 0.000000 8 N 6.958198 2.263724 0.000000 9 N 7.633109 10.635346 12.608816 0.000000 10 C 3.240264 3.009955 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982359 10.076065 1.572642 12 C 3.566558 2.446062 3.625694 10.404147 1.555421 13 C 4.692808 3.474082 4.457981 11.854984 1.542536 14 C 3.050491 5.429872 7.079439 10.143479 2.570061 15 C 1.298182 4.924720 6.526886 8.894939 2.576699 16 C 5.537545 4.357267 4.733540 12.950512 2.585603 17 C 5.532677 3.771445 4.794575 12.265959 2.559821 18 C 1.384324 6.010963 7.768206 6.884059 4.467457 19 C 6.873645 5.288870 5.296733 14.257131 3.879799 20 C 6.870254 4.803276 5.348277 13.628005 3.857593 21 C 6.048937 2.209455 1.325951 12.216644 3.628887 22 C 2.320137 6.531671 7.994670 7.797481 4.856442 23 C 7.426520 5.450455 5.562052 14.542820 4.347264 24 C 2.461847 6.697412 8.586086 5.409885 5.568066 25 C 6.400862 1.327376 1.358438 11.656273 4.163058 26 C 3.755693 7.883853 9.659781 4.843554 6.864719 27 C 2.838256 6.471455 8.542963 4.846807 5.615129 28 C 4.892332 8.724911 10.565990 3.518450 7.959426 29 C 4.226366 7.468005 9.551925 3.521239 6.906408 30 C 5.089077 8.545910 10.523559 2.596356 7.985698 31 C 6.487330 9.668079 11.648452 1.163970 9.303088 32 H 3.334678 5.010471 6.143775 10.966606 2.150741 33 H 2.933031 2.742840 4.174207 9.418357 2.165306 34 H 4.045910 3.318163 3.932662 11.087490 2.198709 35 H 2.826213 5.329316 7.218626 9.362320 2.845344 36 H 4.087159 5.565236 7.048310 11.108713 2.785482 37 H 3.283408 6.432118 8.037181 10.194959 3.518417 38 H 3.789552 1.955363 4.093502 9.699046 1.947385 39 H 5.312558 3.618574 5.026590 11.573663 2.720136 40 H 7.600213 6.119319 5.845828 15.090239 4.741281 41 H 7.617602 5.381893 5.939585 14.049538 4.727916 42 H 6.399733 3.239110 2.152532 12.829263 4.032849 43 H 3.362963 7.398794 8.745727 7.767970 5.879040 44 H 7.108893 2.106050 2.152872 11.809224 5.000803 45 H 4.118722 8.312897 9.932579 5.643974 7.164561 46 H 2.455534 5.721234 7.879270 5.665598 4.826100 47 H 5.858997 9.678208 11.442027 3.498388 8.941535 48 H 4.854203 7.586926 9.732324 3.503402 7.224489 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856924 4.507792 17 C 3.586201 3.662135 1.400478 3.651906 4.947124 18 C 3.693102 4.459651 5.944433 4.303324 2.231790 19 C 4.457998 4.424019 2.457947 4.878290 5.847115 20 C 4.761918 4.829534 2.447150 4.710301 6.199296 21 C 4.941079 2.548306 3.663139 6.170617 5.464747 22 C 3.934240 4.625563 6.236000 4.770285 2.452552 23 C 5.091407 5.112155 2.804804 5.214091 6.554167 24 C 4.957893 5.563969 7.076571 5.360065 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194403 6.714479 8.378526 6.636020 4.748973 27 C 5.233978 5.791948 7.081817 5.410637 4.130385 28 C 7.386265 7.832969 9.479927 7.714771 5.997410 29 C 6.598500 7.055425 8.351328 6.685475 5.518911 30 C 7.568435 7.989995 9.476288 7.744368 6.327921 31 C 8.945428 9.309618 10.775920 9.054209 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587048 34 H 2.781359 1.089329 2.839847 4.260677 3.137706 35 H 2.172721 4.201324 3.570767 1.090451 2.756849 36 H 2.180768 4.267717 2.729269 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796263 3.771562 39 H 3.774077 3.895031 2.132920 3.656858 4.977993 40 H 5.167465 5.105775 3.433306 5.655367 6.482976 41 H 5.645315 5.738289 3.432396 5.414082 7.059274 42 H 5.129772 2.887603 3.960044 6.446127 5.647553 43 H 4.968837 5.511728 7.240144 5.807235 3.512404 44 H 6.537438 4.479822 5.093918 7.346988 7.024444 45 H 6.384030 6.906561 8.651703 6.939494 4.881944 46 H 4.577294 5.181756 6.231806 4.653693 3.718301 47 H 8.327266 8.741163 10.466012 8.688271 6.895608 48 H 7.057960 7.474645 8.593894 7.015683 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800897 4.352644 6.837767 4.569118 5.043401 22 C 6.691863 7.346469 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941563 7.844907 1.474387 9.298041 9.216258 25 C 4.952644 4.418290 7.270856 5.637825 5.159939 26 C 9.160859 9.208750 2.518006 10.530112 10.575913 27 C 8.135040 7.619914 2.489249 9.445293 8.997571 28 C 10.354928 10.202242 3.790253 11.718135 11.583960 29 C 9.456141 8.788647 3.771493 10.750170 10.157292 30 C 10.496202 10.022487 4.287724 11.826988 11.402486 31 C 11.842533 11.241082 5.720094 13.159601 12.612415 32 H 2.750737 3.857302 4.323177 3.978580 4.823991 33 H 4.149828 4.513290 3.628378 5.486151 5.771443 34 H 2.902044 4.139861 4.791178 4.181590 5.135333 35 H 4.588926 3.870987 4.121350 5.613336 5.026832 36 H 3.402003 3.024747 5.370345 4.186843 3.872562 37 H 4.571190 4.651741 4.315638 5.534678 5.600015 38 H 4.050795 2.940723 4.957545 5.114391 4.265026 39 H 3.355168 1.083172 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415447 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721615 4.830638 7.109795 4.414799 5.398655 43 H 7.612517 8.387922 2.218439 8.951152 9.636120 44 H 5.844299 4.979467 7.978433 6.428704 5.631605 45 H 9.289297 9.603526 2.749890 10.658833 10.943141 46 H 7.369379 6.657676 2.675478 8.636582 8.025441 47 H 11.288155 11.233568 4.665551 12.659245 12.613424 48 H 9.790287 8.865466 4.638582 11.031533 10.203239 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804315 2.546449 9.844817 0.000000 25 C 2.096058 7.722290 5.704809 7.931764 0.000000 26 C 8.866466 3.040589 11.151280 1.406465 9.065502 27 C 7.928720 3.785775 9.802041 1.406135 7.695592 28 C 9.885589 4.426587 12.256479 2.431518 9.867194 29 C 9.051148 4.970837 11.038163 2.431243 8.620527 30 C 9.976765 5.237712 12.213622 2.813531 9.671287 31 C 11.193341 6.646523 13.486263 4.245916 10.733956 32 H 4.986677 4.229909 4.847639 5.704626 6.082909 33 H 3.212807 3.871119 6.152574 4.633065 3.882066 34 H 2.658149 4.642352 5.125876 6.040118 4.151326 35 H 6.441962 4.883770 5.769501 4.927682 6.570755 36 H 6.205530 5.795621 4.359809 6.424044 6.645256 37 H 7.051431 4.633138 5.967350 5.385281 7.643518 38 H 3.709967 5.718067 5.167905 5.629200 3.182079 39 H 4.733814 7.337596 3.378697 7.476987 4.359052 40 H 5.075418 8.535150 2.164661 10.006484 6.379542 41 H 5.829385 9.484964 2.145790 9.896382 5.632466 42 H 1.080850 6.991689 5.196261 8.194226 3.154959 43 H 7.673277 1.079819 9.861363 2.953570 8.536802 44 H 3.140449 8.543303 6.307215 8.497100 1.081039 45 H 9.046925 2.744149 11.396701 2.166607 9.473598 46 H 7.308800 4.047833 8.896042 2.148702 6.968520 47 H 10.748587 5.087279 13.247584 3.414328 10.790037 48 H 9.353596 5.911640 11.188430 3.414062 8.690995 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733652 4.909785 6.823701 6.145393 7.008908 34 H 7.083215 6.476363 8.293761 7.780472 8.610066 35 H 6.262556 4.725538 7.206746 5.914073 7.064963 36 H 7.717617 6.398436 8.780435 7.641864 8.755375 37 H 6.541030 5.591903 7.645918 6.848163 7.787930 38 H 6.965600 5.254139 7.809386 6.323622 7.537076 39 H 8.870159 7.072741 9.756064 8.149010 9.442417 40 H 11.179350 10.263175 12.416469 11.595523 12.615825 41 H 11.280765 9.549391 12.217304 10.632502 11.929673 42 H 9.188356 8.482225 10.289109 9.661917 10.512518 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627921 8.110064 10.316020 8.910193 9.992715 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324203 3.271139 0.000000 34 H 9.969290 2.631999 1.779506 0.000000 35 H 8.310307 3.063919 4.262854 4.761370 0.000000 36 H 10.038572 2.504685 4.730626 4.559516 1.776004 37 H 9.102759 2.483430 4.864427 4.903142 1.774367 38 H 8.700181 4.050710 2.602132 3.472970 3.491865 39 H 10.592182 4.314121 4.552822 4.598604 3.559429 40 H 13.975276 4.506071 6.160859 4.660338 6.484494 41 H 13.077553 5.801476 6.627303 6.136242 5.586588 42 H 11.776162 4.948295 3.598870 2.560377 6.873850 43 H 6.655946 5.164325 4.722175 5.433222 5.936489 44 H 10.955841 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948296 7.113297 6.724857 46 H 4.608234 5.582589 4.415857 5.965821 3.871699 47 H 2.679506 8.980833 7.715784 9.136448 8.224855 48 H 2.681522 8.061401 6.627408 8.296550 6.131078 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164184 4.713442 2.454637 0.000000 40 H 4.993423 6.183434 6.090259 4.956631 0.000000 41 H 4.535129 6.302388 4.815644 2.503486 4.302640 42 H 6.467754 7.226495 4.536982 5.388228 4.703638 43 H 6.827655 5.588288 6.718534 8.400804 9.375079 44 H 7.335235 8.394377 3.709958 4.758054 7.205001 45 H 8.026148 6.748363 7.500525 9.376272 11.218927 46 H 5.569761 4.982423 4.337216 6.054033 9.507590 47 H 9.765317 8.558172 8.841851 10.813941 13.319404 48 H 7.888274 7.263610 6.398463 8.119454 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531267 7.666841 0.000000 44 H 5.920343 4.170250 9.359239 0.000000 45 H 11.718162 9.246046 2.271328 10.118310 0.000000 46 H 8.531354 7.926996 4.798472 7.359542 4.300287 47 H 13.268181 11.104845 4.721840 11.245070 2.456556 48 H 10.575610 10.055093 6.354236 8.860019 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565017288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2850 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000072 -0.000000535 -0.000000436 2 9 0.000000122 -0.000000856 -0.000000173 3 9 -0.000000020 -0.000000096 -0.000000143 4 8 -0.000000084 0.000000275 0.000000077 5 7 -0.000000349 -0.000000415 0.000000963 6 7 0.000000000 0.000000102 -0.000000113 7 7 -0.000000047 0.000000107 0.000000700 8 7 -0.000000147 -0.000000729 0.000001330 9 7 -0.000000260 0.000001163 0.000000161 10 6 0.000000055 -0.000000169 0.000000072 11 6 0.000000106 -0.000000130 -0.000000450 12 6 0.000000033 -0.000000583 0.000000225 13 6 0.000000034 -0.000000053 -0.000000092 14 6 0.000000162 0.000000213 -0.000000821 15 6 0.000000343 -0.000000424 -0.000000698 16 6 0.000000100 -0.000000458 -0.000000061 17 6 -0.000000082 0.000000326 -0.000000005 18 6 0.000000068 0.000000043 -0.000000436 19 6 -0.000000057 -0.000000484 -0.000000262 20 6 -0.000000083 0.000000301 0.000000027 21 6 -0.000000234 -0.000000403 0.000000960 22 6 0.000000234 -0.000000840 -0.000000601 23 6 0.000000187 -0.000000065 -0.000000023 24 6 0.000000043 0.000000156 -0.000000249 25 6 -0.000000478 -0.000000044 0.000001583 26 6 0.000000026 -0.000000006 -0.000000397 27 6 -0.000000082 0.000000548 -0.000000080 28 6 -0.000000093 0.000000202 -0.000000081 29 6 -0.000000182 0.000000800 -0.000000041 30 6 -0.000000115 0.000000681 -0.000000060 31 6 0.000000282 0.000001093 -0.000000137 32 1 0.000000209 -0.000000460 -0.000000540 33 1 -0.000000009 -0.000000360 0.000000388 34 1 -0.000000043 -0.000000785 0.000000262 35 1 0.000000095 0.000000552 -0.000000648 36 1 0.000000151 0.000000295 -0.000000820 37 1 0.000000239 0.000000156 -0.000001109 38 1 -0.000000122 0.000000462 0.000000447 39 1 -0.000000047 0.000000620 0.000000128 40 1 0.000000165 -0.000000788 -0.000000236 41 1 -0.000000068 0.000000610 0.000000088 42 1 -0.000000115 -0.000000990 0.000000880 43 1 0.000000254 -0.000000837 -0.000000515 44 1 -0.000000380 0.000000120 0.000001624 45 1 0.000000141 -0.000000334 -0.000000393 46 1 -0.000000013 0.000000675 -0.000000093 47 1 0.000000102 0.000000160 -0.000000235 48 1 -0.000000113 0.000001184 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001624 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000059 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 37 DE= -6.82D-12 DEPred=-8.40D-12 R= 8.12D-01 Trust test= 8.12D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00240 0.00315 0.00475 0.00541 Eigenvalues --- 0.00676 0.00954 0.01219 0.01405 0.01456 Eigenvalues --- 0.01745 0.01843 0.01922 0.01997 0.02018 Eigenvalues --- 0.02082 0.02089 0.02111 0.02122 0.02130 Eigenvalues --- 0.02138 0.02148 0.02162 0.02178 0.02192 Eigenvalues --- 0.02201 0.02227 0.02234 0.02246 0.02370 Eigenvalues --- 0.02391 0.02446 0.02692 0.02862 0.03805 Eigenvalues --- 0.04745 0.04868 0.05194 0.05528 0.05618 Eigenvalues --- 0.05621 0.05809 0.05924 0.06414 0.07177 Eigenvalues --- 0.07767 0.08088 0.08251 0.09414 0.12361 Eigenvalues --- 0.14420 0.15085 0.15364 0.15982 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16010 Eigenvalues --- 0.16019 0.16086 0.16104 0.16446 0.17377 Eigenvalues --- 0.18010 0.18661 0.19778 0.20863 0.21947 Eigenvalues --- 0.22437 0.22698 0.23047 0.23920 0.24107 Eigenvalues --- 0.24197 0.24433 0.24743 0.24948 0.25000 Eigenvalues --- 0.25165 0.25568 0.25762 0.25931 0.26530 Eigenvalues --- 0.26923 0.27293 0.28208 0.29136 0.30680 Eigenvalues --- 0.31530 0.31807 0.32852 0.34178 0.34425 Eigenvalues --- 0.34539 0.34643 0.34680 0.34832 0.35165 Eigenvalues --- 0.35261 0.35431 0.35480 0.35514 0.35540 Eigenvalues --- 0.35624 0.35683 0.35695 0.35941 0.36107 Eigenvalues --- 0.36111 0.40835 0.41143 0.41358 0.41923 Eigenvalues --- 0.42671 0.42710 0.43943 0.44360 0.45317 Eigenvalues --- 0.45595 0.46123 0.46426 0.46879 0.47118 Eigenvalues --- 0.47157 0.48091 0.48521 0.49406 0.50939 Eigenvalues --- 0.51606 0.53113 0.53523 0.54714 0.59318 Eigenvalues --- 0.62823 0.63885 1.25524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.92925485D-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: 0.33313 0.66687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 -0.00000 0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 -0.00000 0.00000 -0.00000 2.97186 R17 2.93932 0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90972 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 -0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 -0.00000 0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 -0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 -0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 -0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 -0.00000 0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 -0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 -0.00000 0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 -0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 -0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 -0.00000 0.00000 1.79188 A9 1.87029 0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 -0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 -0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 -0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 -0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 -0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 -0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 -0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 -0.00000 -0.00000 0.00000 -0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 -0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 -0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 -0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 -0.00000 -0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 -0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 -0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 -0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 -0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 -0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 -0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 -0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 -0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 0.00000 -0.00000 0.00000 -0.00000 2.09263 A54 1.93071 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 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.645861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801150 2.573665 2 9 0 -3.571808 -1.088438 1.762073 3 9 0 -7.055756 -1.114351 -1.388149 4 8 0 -0.881493 0.248946 -1.298830 5 7 0 -2.097698 2.061157 0.693435 6 7 0 1.545451 -1.031313 0.247029 7 7 0 -1.780923 2.763224 -0.430087 8 7 0 -3.429272 3.811261 0.714034 9 7 0 8.644194 1.043166 -1.642081 10 6 0 -1.567085 -0.226784 -0.158140 11 6 0 -0.895875 -1.588490 0.252271 12 6 0 -1.417776 0.807713 0.993753 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813844 -2.555114 -0.943460 15 6 0 0.473757 -1.417739 0.869462 16 6 0 -3.985248 -0.883655 0.479316 17 6 0 -3.549058 -0.283556 -1.777165 18 6 0 2.657254 -1.002420 1.071294 19 6 0 -5.327664 -1.107733 0.209038 20 6 0 -4.888879 -0.495665 -2.100925 21 6 0 -3.082340 2.703239 1.354404 22 6 0 2.414600 -1.387440 2.368535 23 6 0 -5.757331 -0.904314 -1.097022 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610171 3.797929 -0.369594 26 6 0 5.138488 -0.616792 1.258710 27 6 0 4.007945 -0.103753 -0.816666 28 6 0 6.344636 -0.202507 0.711603 29 6 0 5.210084 0.312388 -1.373803 30 6 0 6.390330 0.267276 -0.612928 31 6 0 7.633471 0.695264 -1.181395 32 1 0 -1.542247 -2.027670 1.017394 33 1 0 -0.355616 1.018408 1.134295 34 1 0 -1.835899 0.425652 1.924259 35 1 0 -0.157222 -2.147930 -1.712961 36 1 0 -1.803879 -2.721140 -1.375114 37 1 0 -0.415026 -3.519411 -0.617080 38 1 0 -1.049492 1.210162 -1.366277 39 1 0 -2.849504 0.027238 -2.543516 40 1 0 -6.008121 -1.427826 0.988356 41 1 0 -5.258938 -0.349805 -3.109120 42 1 0 -3.501926 2.336896 2.280674 43 1 0 3.102666 -1.446911 3.198618 44 1 0 -2.616100 4.564914 -1.131397 45 1 0 5.127371 -0.983320 2.279623 46 1 0 3.094395 -0.070024 -1.398063 47 1 0 7.254711 -0.241898 1.300141 48 1 0 5.242814 0.673987 -2.395835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.289000 6.323613 0.000000 5 N 5.154886 3.637985 6.244932 2.955060 0.000000 6 N 2.575969 5.337130 8.755654 3.149413 4.799498 7 N 6.022556 4.779972 6.616444 2.808074 1.362184 8 N 7.241514 5.012559 6.467782 4.820050 2.199176 9 N 9.388879 12.859343 15.849536 9.564900 11.039890 10 C 3.913955 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742960 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752051 3.504370 17 C 6.303253 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267838 10.020178 4.439160 5.669026 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039658 3.844814 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195340 5.921116 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643282 11.181130 5.223400 6.599260 25 C 7.163514 5.417133 6.703071 4.055501 2.099770 26 C 4.730119 8.737567 12.488115 6.597779 7.736494 27 C 4.997736 8.066731 11.124450 4.925798 6.651775 28 C 6.107512 10.011205 13.594518 7.514160 8.740567 29 C 6.318623 9.429616 12.348547 6.092369 7.793288 30 C 6.798876 10.330672 13.539095 7.304123 8.773324 31 C 8.227312 11.721940 14.801718 8.527462 10.003815 32 H 2.781433 2.357078 6.084371 3.314283 4.139080 33 H 3.353844 3.895741 7.470158 2.605516 2.077626 34 H 3.475204 2.309146 6.371072 3.366068 2.063576 35 H 4.395668 4.985758 6.983092 2.537930 5.222317 36 H 4.792829 3.953888 5.492190 3.110952 5.218773 37 H 3.807226 4.640611 7.104799 3.857835 5.974243 38 H 5.275995 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941738 3.465075 6.164501 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243116 6.754722 44 H 8.099237 6.422300 7.213218 4.654512 3.141266 45 H 4.460954 8.715195 12.723926 7.101426 7.999153 46 H 4.925315 7.447274 10.203739 3.989897 5.989502 47 H 6.807331 10.869384 14.586896 8.555314 9.650891 48 H 7.140770 9.904136 12.468697 6.236283 8.083993 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958195 2.263725 0.000000 9 N 7.633109 10.635346 12.608814 0.000000 10 C 3.240264 3.009955 4.531471 10.396397 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566556 2.446062 3.625694 10.404148 1.555421 13 C 4.692808 3.474083 4.457982 11.854986 1.542537 14 C 3.050493 5.429872 7.079440 10.143480 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950513 2.585603 17 C 5.532679 3.771444 4.794575 12.265963 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467457 19 C 6.873645 5.288871 5.296736 14.257133 3.879799 20 C 6.870256 4.803275 5.348276 13.628008 3.857593 21 C 6.048935 2.209455 1.325951 12.216643 3.628888 22 C 2.320137 6.531670 7.994667 7.797482 4.856442 23 C 7.426522 5.450455 5.562052 14.542822 4.347263 24 C 2.461847 6.697408 8.586081 5.409885 5.568066 25 C 6.400859 1.327376 1.358438 11.656272 4.163058 26 C 3.755694 7.883831 9.659753 4.843555 6.864713 27 C 2.838255 6.471475 8.542983 4.846807 5.615136 28 C 4.892333 8.724891 10.565965 3.518451 7.959421 29 C 4.226365 7.468023 9.551944 3.521239 6.906415 30 C 5.089077 8.545909 10.523556 2.596356 7.985699 31 C 6.487330 9.668078 11.648450 1.163970 9.303089 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933028 2.742839 4.174207 9.418357 2.165306 34 H 4.045908 3.318163 3.932662 11.087491 2.198709 35 H 2.826215 5.329315 7.218626 9.362320 2.845344 36 H 4.087160 5.565236 7.048312 11.108713 2.785481 37 H 3.283411 6.432118 8.037182 10.194959 3.518417 38 H 3.789551 1.955363 4.093502 9.699046 1.947386 39 H 5.312560 3.618572 5.026588 11.573667 2.720136 40 H 7.600213 6.119320 5.845831 15.090239 4.741281 41 H 7.617604 5.381891 5.939583 14.049542 4.727916 42 H 6.399731 3.239110 2.152532 12.829262 4.032850 43 H 3.362963 7.398795 8.745727 7.767972 5.879040 44 H 7.108891 2.106050 2.152872 11.809222 5.000804 45 H 4.118724 8.312860 9.932533 5.643974 7.164550 46 H 2.455531 5.721276 7.879312 5.665598 4.826115 47 H 5.858999 9.678177 11.441988 3.498389 8.941527 48 H 4.854202 7.586959 9.732361 3.503402 7.224500 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459648 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625562 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554168 24 C 4.957893 5.563967 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714463 8.378522 6.636031 4.748973 27 C 5.233977 5.791962 7.081823 5.410628 4.130384 28 C 7.386267 7.832955 9.479924 7.714780 5.997410 29 C 6.598499 7.055437 8.351334 6.685467 5.518910 30 C 7.568435 7.989994 9.476290 7.744369 6.327921 31 C 8.945428 9.309618 10.775921 9.054210 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647554 43 H 4.968836 5.511728 7.240144 5.807235 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384033 6.906533 8.651696 6.939513 4.881946 46 H 4.577292 5.181785 6.231818 4.653673 3.718300 47 H 8.327268 8.741143 10.466006 8.688285 6.895609 48 H 7.057958 7.474667 8.593904 7.015668 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352643 6.837763 4.569120 5.043399 22 C 6.691861 7.346470 1.374756 8.042656 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474387 9.298041 9.216260 25 C 4.952646 4.418289 7.270852 5.637827 5.159938 26 C 9.160854 9.208749 2.518006 10.530108 10.575912 27 C 8.135045 7.619921 2.489249 9.445297 8.997577 28 C 10.354923 10.202241 3.790253 11.718131 11.583960 29 C 9.456146 8.788653 3.771493 10.750175 10.157299 30 C 10.496202 10.022490 4.287725 11.826989 11.402490 31 C 11.842533 11.241086 5.720094 13.159603 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902042 4.139859 4.791176 4.181588 5.135331 35 H 4.588928 3.870991 4.121352 5.613338 5.026836 36 H 3.402004 3.024750 5.370347 4.186846 3.872566 37 H 4.571191 4.651744 4.315641 5.534680 5.600018 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830637 7.109792 4.414800 5.398653 43 H 7.612515 8.387923 2.218439 8.951151 9.636121 44 H 5.844302 4.979467 7.978429 6.428707 5.631605 45 H 9.289288 9.603522 2.749891 10.658826 10.943138 46 H 7.369390 6.657687 2.675478 8.636591 8.025451 47 H 11.288148 11.233565 4.665551 12.659239 12.613422 48 H 9.790295 8.865476 4.638583 11.031541 10.203248 21 22 23 24 25 21 C 0.000000 22 C 6.926649 0.000000 23 C 5.116591 8.889541 0.000000 24 C 7.804310 2.546449 9.844818 0.000000 25 C 2.096058 7.722288 5.704809 7.931759 0.000000 26 C 8.866441 3.040588 11.151278 1.406466 9.065476 27 C 7.928738 3.785777 9.802046 1.406135 7.695613 28 C 9.885567 4.426587 12.256478 2.431518 9.867170 29 C 9.051165 4.970839 11.038168 2.431243 8.620547 30 C 9.976762 5.237713 12.213624 2.813532 9.671284 31 C 11.193340 6.646524 13.486265 4.245917 10.733954 32 H 4.986679 4.229907 4.847640 5.704626 6.082910 33 H 3.212807 3.871118 6.152573 4.633062 3.882066 34 H 2.658149 4.642351 5.125873 6.040116 4.151326 35 H 6.441963 4.883771 5.769505 4.927685 6.570756 36 H 6.205532 5.795621 4.359813 6.424045 6.645256 37 H 7.051432 4.633139 5.967353 5.385284 7.643518 38 H 3.709967 5.718067 5.167906 5.629198 3.182080 39 H 4.733812 7.337598 3.378697 7.476990 4.359050 40 H 5.075420 8.535148 2.164661 10.006483 6.379545 41 H 5.829383 9.484966 2.145790 9.896385 5.632464 42 H 1.080850 6.991687 5.196260 8.194222 3.154959 43 H 7.673276 1.079819 9.861362 2.953570 8.536802 44 H 3.140449 8.543301 6.307216 8.497095 1.081039 45 H 9.046884 2.744148 11.396697 2.166607 9.473555 46 H 7.308839 4.047835 8.896051 2.148702 6.968565 47 H 10.748553 5.087279 13.247581 3.414328 10.790001 48 H 9.353628 5.911641 11.188438 3.414062 8.691032 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417274 33 H 5.733632 4.909802 6.823685 6.145408 7.008907 34 H 7.083200 6.476376 8.293749 7.780483 8.610066 35 H 6.262567 4.725528 7.206756 5.914065 7.064964 36 H 7.717627 6.398428 8.780444 7.641857 8.755376 37 H 6.541047 5.591889 7.645932 6.848151 7.787931 38 H 6.965587 5.254152 7.809375 6.323634 7.537076 39 H 8.870158 7.072748 9.756064 8.149018 9.442420 40 H 11.179345 10.263179 12.416465 11.595527 12.615826 41 H 11.280766 9.549398 12.217305 10.632509 11.929677 42 H 9.188332 8.482243 10.289088 9.661933 10.512516 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627894 8.110085 10.315995 8.910213 9.992712 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324203 3.271140 0.000000 34 H 9.969290 2.632000 1.779506 0.000000 35 H 8.310308 3.063919 4.262854 4.761370 0.000000 36 H 10.038572 2.504685 4.730626 4.559516 1.776004 37 H 9.102760 2.483430 4.864427 4.903142 1.774367 38 H 8.700181 4.050710 2.602132 3.472969 3.491865 39 H 10.592186 4.314122 4.552821 4.598601 3.559433 40 H 13.975277 4.506072 6.160858 4.660336 6.484496 41 H 13.077557 5.801477 6.627302 6.136239 5.586593 42 H 11.776161 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722176 5.433222 5.936489 44 H 10.955839 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867874 5.948264 7.113270 6.724876 46 H 4.608234 5.582586 4.415892 5.965846 3.871675 47 H 2.679506 8.980835 7.715760 9.136429 8.224869 48 H 2.681522 8.061399 6.627432 8.296569 6.131062 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993425 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388226 4.703640 43 H 6.827655 5.588288 6.718535 8.400806 9.375076 44 H 7.335236 8.394377 3.709959 4.758052 7.205004 45 H 8.026167 6.748393 7.500505 9.376269 11.218919 46 H 5.569743 4.982393 4.337244 6.054045 9.507598 47 H 9.765330 8.558194 8.841834 10.813939 13.319397 48 H 7.888260 7.263588 6.398483 8.119464 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531268 7.666841 0.000000 44 H 5.920341 4.170250 9.359240 0.000000 45 H 11.718161 9.246005 2.271322 10.118266 0.000000 46 H 8.531364 7.927032 4.798476 7.359588 4.300288 47 H 13.268181 11.104812 4.721838 11.245031 2.456555 48 H 10.575619 10.055122 6.354239 8.860059 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564123941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2119. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3318 2890. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000233 -0.000000670 -0.000000609 2 9 0.000000126 -0.000000852 -0.000000224 3 9 0.000000012 -0.000000098 -0.000000126 4 8 -0.000000081 0.000000392 0.000000146 5 7 -0.000000110 -0.000000304 0.000000646 6 7 0.000000073 0.000000110 -0.000000402 7 7 -0.000000325 -0.000000060 0.000001146 8 7 -0.000000397 -0.000000373 0.000001405 9 7 -0.000000146 0.000001197 0.000000117 10 6 -0.000000018 -0.000000056 0.000000023 11 6 0.000000121 -0.000000152 -0.000000464 12 6 -0.000000069 -0.000000373 0.000000359 13 6 -0.000000015 -0.000000090 -0.000000063 14 6 0.000000151 0.000000239 -0.000000787 15 6 0.000000064 -0.000000373 -0.000000389 16 6 0.000000113 -0.000000446 -0.000000170 17 6 0.000000001 0.000000298 0.000000103 18 6 0.000000152 -0.000000145 -0.000000262 19 6 0.000000103 -0.000000485 -0.000000136 20 6 -0.000000009 0.000000316 0.000000004 21 6 -0.000000057 -0.000000875 0.000001036 22 6 0.000000161 -0.000000655 -0.000000518 23 6 0.000000025 -0.000000081 -0.000000102 24 6 0.000000046 0.000000147 -0.000000285 25 6 -0.000000172 -0.000000142 0.000001238 26 6 0.000000074 -0.000000025 -0.000000321 27 6 -0.000000013 0.000000583 -0.000000126 28 6 0.000000031 0.000000239 -0.000000194 29 6 -0.000000103 0.000000852 -0.000000038 30 6 -0.000000074 0.000000684 -0.000000066 31 6 -0.000000042 0.000000991 0.000000006 32 1 0.000000190 -0.000000445 -0.000000589 33 1 -0.000000074 -0.000000411 0.000000375 34 1 0.000000032 -0.000000768 0.000000211 35 1 0.000000108 0.000000545 -0.000000668 36 1 0.000000168 0.000000309 -0.000000801 37 1 0.000000246 0.000000167 -0.000001104 38 1 -0.000000129 0.000000334 0.000000447 39 1 -0.000000100 0.000000603 0.000000132 40 1 0.000000123 -0.000000788 -0.000000251 41 1 -0.000000079 0.000000607 0.000000070 42 1 -0.000000140 -0.000001002 0.000000914 43 1 0.000000187 -0.000000810 -0.000000560 44 1 -0.000000411 0.000000198 0.000001591 45 1 0.000000141 -0.000000359 -0.000000450 46 1 -0.000000048 0.000000706 -0.000000086 47 1 0.000000059 0.000000125 -0.000000270 48 1 -0.000000128 0.000001197 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001591 RMS 0.000000466 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 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 38 DE= -1.36D-11 DEPred=-1.65D-11 R= 8.29D-01 Trust test= 8.29D-01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00241 0.00302 0.00457 0.00577 Eigenvalues --- 0.00663 0.00955 0.01233 0.01392 0.01452 Eigenvalues --- 0.01746 0.01848 0.01923 0.01996 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02121 0.02130 Eigenvalues --- 0.02137 0.02148 0.02162 0.02176 0.02192 Eigenvalues --- 0.02201 0.02227 0.02234 0.02247 0.02390 Eigenvalues --- 0.02399 0.02448 0.02692 0.02862 0.03806 Eigenvalues --- 0.04740 0.04877 0.05191 0.05527 0.05613 Eigenvalues --- 0.05623 0.05816 0.05940 0.06408 0.07200 Eigenvalues --- 0.07784 0.08083 0.08238 0.09422 0.12394 Eigenvalues --- 0.14430 0.15137 0.15413 0.15981 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16010 Eigenvalues --- 0.16036 0.16092 0.16102 0.16437 0.17360 Eigenvalues --- 0.17970 0.18682 0.20014 0.21203 0.21947 Eigenvalues --- 0.22437 0.22704 0.23050 0.23955 0.24100 Eigenvalues --- 0.24197 0.24434 0.24750 0.24990 0.25007 Eigenvalues --- 0.25175 0.25624 0.25763 0.25940 0.26520 Eigenvalues --- 0.26916 0.27268 0.28246 0.29171 0.30699 Eigenvalues --- 0.31543 0.31808 0.33005 0.34154 0.34427 Eigenvalues --- 0.34537 0.34643 0.34682 0.34838 0.35159 Eigenvalues --- 0.35249 0.35432 0.35479 0.35521 0.35539 Eigenvalues --- 0.35623 0.35675 0.35698 0.35946 0.36104 Eigenvalues --- 0.36161 0.40764 0.41111 0.41389 0.41937 Eigenvalues --- 0.42572 0.42711 0.43889 0.44486 0.45398 Eigenvalues --- 0.45610 0.46128 0.46567 0.46888 0.47140 Eigenvalues --- 0.47190 0.48077 0.48647 0.49335 0.50734 Eigenvalues --- 0.51610 0.53081 0.53545 0.54732 0.59456 Eigenvalues --- 0.62719 0.63925 1.25547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-9.84551983D-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: 0.71672 0.28328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 -0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 0.00000 -0.00000 2.57609 R4 2.54572 0.00000 -0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 -0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 -0.00000 0.00000 2.45321 R11 2.61599 0.00000 -0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 -0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 -0.00000 0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 0.00000 2.06065 R27 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 -0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 -0.00000 0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.492619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801146 2.573667 2 9 0 -3.571808 -1.088436 1.762074 3 9 0 -7.055756 -1.114353 -1.388149 4 8 0 -0.881493 0.248944 -1.298830 5 7 0 -2.097698 2.061158 0.693433 6 7 0 1.545451 -1.031312 0.247031 7 7 0 -1.780923 2.763223 -0.430089 8 7 0 -3.429272 3.811261 0.714030 9 7 0 8.644193 1.043168 -1.642081 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252273 12 6 0 -1.417775 0.807714 0.993752 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813845 -2.555115 -0.943457 15 6 0 0.473757 -1.417739 0.869463 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549058 -0.283558 -1.777166 18 6 0 2.657254 -1.002419 1.071295 19 6 0 -5.327664 -1.107732 0.209038 20 6 0 -4.888878 -0.495668 -2.100926 21 6 0 -3.082340 2.703241 1.354402 22 6 0 2.414600 -1.387440 2.368536 23 6 0 -5.757330 -0.904315 -1.097022 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610171 3.797928 -0.369598 26 6 0 5.138490 -0.616803 1.258706 27 6 0 4.007942 -0.103741 -0.816661 28 6 0 6.344638 -0.202518 0.711599 29 6 0 5.210081 0.312400 -1.373799 30 6 0 6.390329 0.267277 -0.612928 31 6 0 7.633471 0.695265 -1.181395 32 1 0 -1.542248 -2.027669 1.017397 33 1 0 -0.355616 1.018409 1.134294 34 1 0 -1.835899 0.425654 1.924258 35 1 0 -0.157222 -2.147932 -1.712958 36 1 0 -1.803880 -2.721142 -1.375110 37 1 0 -0.415026 -3.519412 -0.617076 38 1 0 -1.049491 1.210161 -1.366278 39 1 0 -2.849503 0.027235 -2.543516 40 1 0 -6.008121 -1.427824 0.988356 41 1 0 -5.258937 -0.349809 -3.109120 42 1 0 -3.501926 2.336898 2.280672 43 1 0 3.102666 -1.446910 3.198619 44 1 0 -2.616100 4.564913 -1.131402 45 1 0 5.127375 -0.983341 2.279615 46 1 0 3.094391 -0.070004 -1.398056 47 1 0 7.254714 -0.241918 1.300134 48 1 0 5.242809 0.674008 -2.395828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676222 4.288999 6.323613 0.000000 5 N 5.154885 3.637985 6.244932 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799497 7 N 6.022555 4.779971 6.616444 2.808074 1.362184 8 N 7.241512 5.012558 6.467782 4.820050 2.199176 9 N 9.388879 12.859343 15.849535 9.564900 11.039889 10 C 3.913955 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742959 2.970784 6.415186 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923030 4.132482 6.421448 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020178 4.439159 5.669026 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441397 4.124174 2.363510 4.154148 4.704942 21 C 6.039656 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195340 5.921117 23 C 7.526503 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643282 11.181129 5.223400 6.599260 25 C 7.163513 5.417132 6.703071 4.055501 2.099770 26 C 4.730119 8.737569 12.488115 6.597780 7.736499 27 C 4.997736 8.066729 11.124448 4.925794 6.651768 28 C 6.107512 10.011206 13.594518 7.514160 8.740571 29 C 6.318623 9.429614 12.348546 6.092366 7.793281 30 C 6.798876 10.330672 13.539094 7.304122 8.773323 31 C 8.227312 11.721940 14.801717 8.527461 10.003814 32 H 2.781433 2.357079 6.084371 3.314283 4.139080 33 H 3.353843 3.895741 7.470158 2.605516 2.077626 34 H 3.475203 2.309146 6.371073 3.366068 2.063576 35 H 4.395669 4.985758 6.983091 2.537930 5.222317 36 H 4.792829 3.953888 5.492189 3.110953 5.218773 37 H 3.807227 4.640611 7.104798 3.857835 5.974242 38 H 5.275995 4.629494 6.440423 0.978115 2.462791 39 H 6.519094 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398245 5.207735 2.602850 4.774691 5.501418 42 H 5.941736 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243116 6.754723 44 H 8.099236 6.422299 7.213218 4.654512 3.141266 45 H 4.460954 8.715199 12.723927 7.101429 7.999164 46 H 4.925315 7.447271 10.203737 3.989891 5.989488 47 H 6.807331 10.869387 14.586897 8.555316 9.650899 48 H 7.140770 9.904133 12.468695 6.236278 8.083982 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635344 12.608813 0.000000 10 C 3.240264 3.009955 4.531471 10.396397 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566555 2.446062 3.625694 10.404147 1.555421 13 C 4.692808 3.474083 4.457982 11.854985 1.542536 14 C 3.050494 5.429872 7.079440 10.143480 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357267 4.733542 12.950512 2.585603 17 C 5.532678 3.771444 4.794575 12.265962 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257132 3.879799 20 C 6.870255 4.803275 5.348277 13.628007 3.857593 21 C 6.048934 2.209455 1.325951 12.216641 3.628888 22 C 2.320137 6.531671 7.994668 7.797482 4.856443 23 C 7.426521 5.450454 5.562052 14.542821 4.347263 24 C 2.461847 6.697408 8.586080 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656270 4.163058 26 C 3.755694 7.883837 9.659760 4.843555 6.864715 27 C 2.838255 6.471467 8.542975 4.846807 5.615133 28 C 4.892333 8.724896 10.565971 3.518451 7.959422 29 C 4.226365 7.468016 9.551936 3.521239 6.906412 30 C 5.089077 8.545908 10.523555 2.596356 7.985698 31 C 6.487331 9.668077 11.648448 1.163970 9.303089 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933027 2.742839 4.174207 9.418356 2.165306 34 H 4.045907 3.318163 3.932662 11.087489 2.198709 35 H 2.826215 5.329315 7.218626 9.362321 2.845344 36 H 4.087160 5.565236 7.048312 11.108714 2.785481 37 H 3.283411 6.432118 8.037182 10.194960 3.518417 38 H 3.789550 1.955363 4.093502 9.699045 1.947386 39 H 5.312559 3.618572 5.026589 11.573666 2.720136 40 H 7.600213 6.119319 5.845830 15.090239 4.741281 41 H 7.617603 5.381891 5.939584 14.049541 4.727916 42 H 6.399730 3.239110 2.152532 12.829261 4.032850 43 H 3.362963 7.398796 8.745728 7.767972 5.879041 44 H 7.108890 2.106050 2.152872 11.809221 5.000804 45 H 4.118724 8.312871 9.932546 5.643975 7.164554 46 H 2.455532 5.721261 7.879296 5.665598 4.826110 47 H 5.858998 9.678186 11.441999 3.498389 8.941529 48 H 4.854202 7.586947 9.732346 3.503402 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693103 4.459648 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710303 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563967 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290462 6.627010 6.184583 26 C 6.194404 6.714467 8.378523 6.636028 4.748973 27 C 5.233978 5.791956 7.081821 5.410632 4.130384 28 C 7.386266 7.832958 9.479925 7.714778 5.997410 29 C 6.598499 7.055432 8.351332 6.685471 5.518910 30 C 7.568435 7.989993 9.476289 7.744370 6.327922 31 C 8.945428 9.309617 10.775921 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895030 2.132920 3.656860 4.977994 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384032 6.906541 8.651698 6.939507 4.881946 46 H 4.577293 5.181774 6.231814 4.653681 3.718300 47 H 8.327267 8.741148 10.466007 8.688281 6.895609 48 H 7.057959 7.474659 8.593900 7.015674 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800898 4.352644 6.837763 4.569119 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216259 25 C 4.952646 4.418290 7.270852 5.637826 5.159938 26 C 9.160855 9.208749 2.518006 10.530109 10.575912 27 C 8.135043 7.619918 2.489249 9.445296 8.997575 28 C 10.354924 10.202241 3.790253 11.718132 11.583960 29 C 9.456144 8.788651 3.771493 10.750173 10.157296 30 C 10.496202 10.022489 4.287725 11.826988 11.402489 31 C 11.842533 11.241085 5.720094 13.159602 12.612418 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902042 4.139859 4.791176 4.181588 5.135331 35 H 4.588927 3.870990 4.121352 5.613338 5.026835 36 H 3.402004 3.024750 5.370347 4.186846 3.872565 37 H 4.571191 4.651743 4.315641 5.534680 5.600018 38 H 4.050796 2.940724 4.957544 5.114393 4.265026 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109791 4.414800 5.398654 43 H 7.612516 8.387923 2.218439 8.951151 9.636121 44 H 5.844301 4.979467 7.978429 6.428706 5.631605 45 H 9.289291 9.603523 2.749890 10.658828 10.943139 46 H 7.369386 6.657683 2.675478 8.636588 8.025448 47 H 11.288150 11.233566 4.665551 12.659241 12.613423 48 H 9.790292 8.865473 4.638583 11.031539 10.203245 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804310 2.546449 9.844818 0.000000 25 C 2.096058 7.722289 5.704809 7.931759 0.000000 26 C 8.866448 3.040589 11.151279 1.406465 9.065483 27 C 7.928730 3.785776 9.802044 1.406135 7.695604 28 C 9.885572 4.426587 12.256478 2.431518 9.867176 29 C 9.051157 4.970838 11.038166 2.431243 8.620538 30 C 9.976761 5.237713 12.213624 2.813532 9.671283 31 C 11.193339 6.646524 13.486265 4.245917 10.733953 32 H 4.986678 4.229908 4.847640 5.704626 6.082910 33 H 3.212807 3.871119 6.152573 4.633062 3.882066 34 H 2.658149 4.642352 5.125873 6.040116 4.151326 35 H 6.441963 4.883770 5.769504 4.927685 6.570756 36 H 6.205532 5.795621 4.359812 6.424045 6.645257 37 H 7.051432 4.633138 5.967352 5.385284 7.643518 38 H 3.709967 5.718067 5.167906 5.629198 3.182080 39 H 4.733812 7.337598 3.378697 7.476989 4.359051 40 H 5.075419 8.535149 2.164661 10.006483 6.379544 41 H 5.829384 9.484965 2.145790 9.896384 5.632465 42 H 1.080850 6.991688 5.196261 8.194222 3.154959 43 H 7.673278 1.079819 9.861363 2.953570 8.536803 44 H 3.140449 8.543303 6.307215 8.497095 1.081039 45 H 9.046896 2.744148 11.396698 2.166607 9.473568 46 H 7.308825 4.047835 8.896048 2.148702 6.968548 47 H 10.748562 5.087279 13.247582 3.414328 10.790011 48 H 9.353615 5.911641 11.188435 3.414062 8.691018 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733638 4.909795 6.823689 6.145402 7.008906 34 H 7.083204 6.476371 8.293752 7.780478 8.610065 35 H 6.262564 4.725533 7.206753 5.914068 7.064965 36 H 7.717624 6.398431 8.780442 7.641860 8.755377 37 H 6.541042 5.591895 7.645928 6.848156 7.787932 38 H 6.965591 5.254146 7.809378 6.323629 7.537075 39 H 8.870158 7.072746 9.756064 8.149015 9.442419 40 H 11.179346 10.263177 12.416466 11.595526 12.615825 41 H 11.280766 9.549396 12.217305 10.632507 11.929676 42 H 9.188338 8.482235 10.289093 9.661926 10.512515 43 H 2.932051 4.329677 4.271318 5.333233 5.317430 44 H 9.627901 8.110076 10.316001 8.910204 9.992711 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324202 3.271139 0.000000 34 H 9.969290 2.631999 1.779506 0.000000 35 H 8.310308 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102761 2.483430 4.864427 4.903142 1.774367 38 H 8.700180 4.050710 2.602132 3.472970 3.491865 39 H 10.592184 4.314122 4.552821 4.598602 3.559432 40 H 13.975277 4.506072 6.160858 4.660336 6.484495 41 H 13.077556 5.801477 6.627302 6.136239 5.586592 42 H 11.776159 4.948297 3.598870 2.560377 6.873851 43 H 6.655947 5.164324 4.722177 5.433223 5.936488 44 H 10.955838 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867873 5.948273 7.113278 6.724870 46 H 4.608234 5.582587 4.415879 5.965837 3.871684 47 H 2.679506 8.980834 7.715767 9.136434 8.224866 48 H 2.681522 8.061400 6.627423 8.296562 6.131068 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993425 6.183435 6.090261 4.956631 0.000000 41 H 4.535133 6.302392 4.815645 2.503486 4.302640 42 H 6.467756 7.226497 4.536983 5.388227 4.703639 43 H 6.827654 5.588287 6.718536 8.400806 9.375077 44 H 7.335236 8.394377 3.709959 4.758053 7.205003 45 H 8.026161 6.748384 7.500511 9.376270 11.218921 46 H 5.569750 4.982404 4.337234 6.054041 9.507595 47 H 9.765327 8.558187 8.841839 10.813939 13.319399 48 H 7.888266 7.263596 6.398475 8.119461 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666842 0.000000 44 H 5.920342 4.170250 9.359241 0.000000 45 H 11.718161 9.246017 2.271323 10.118279 0.000000 46 H 8.531361 7.927018 4.798475 7.359570 4.300288 47 H 13.268181 11.104821 4.721838 11.245042 2.456556 48 H 10.575616 10.055111 6.354239 8.860044 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565074632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2236. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1644 1446. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2428 667. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000251 -0.000000958 -0.000000633 2 9 0.000000128 -0.000000850 -0.000000210 3 9 0.000000038 -0.000000089 -0.000000120 4 8 -0.000000067 0.000000353 0.000000133 5 7 -0.000000148 -0.000000375 0.000000738 6 7 0.000000094 -0.000000063 -0.000000382 7 7 -0.000000230 0.000000015 0.000001004 8 7 -0.000000282 -0.000000477 0.000001374 9 7 -0.000000106 0.000001212 0.000000099 10 6 0.000000010 -0.000000068 0.000000007 11 6 0.000000125 -0.000000129 -0.000000457 12 6 -0.000000032 -0.000000425 0.000000331 13 6 0.000000019 -0.000000083 -0.000000033 14 6 0.000000167 0.000000238 -0.000000771 15 6 0.000000092 -0.000000079 -0.000000395 16 6 0.000000066 -0.000000473 -0.000000136 17 6 -0.000000045 0.000000311 0.000000037 18 6 0.000000120 -0.000000197 -0.000000368 19 6 0.000000073 -0.000000478 -0.000000179 20 6 -0.000000045 0.000000303 0.000000020 21 6 -0.000000163 -0.000000696 0.000001014 22 6 0.000000132 -0.000000458 -0.000000459 23 6 0.000000044 -0.000000087 -0.000000085 24 6 0.000000055 0.000000125 -0.000000294 25 6 -0.000000309 -0.000000107 0.000001341 26 6 0.000000118 0.000000002 -0.000000336 27 6 0.000000006 0.000000584 -0.000000143 28 6 0.000000038 0.000000293 -0.000000326 29 6 0.000000022 0.000000849 0.000000036 30 6 -0.000000014 0.000000701 -0.000000089 31 6 -0.000000283 0.000000906 0.000000115 32 1 0.000000179 -0.000000458 -0.000000587 33 1 -0.000000061 -0.000000397 0.000000373 34 1 0.000000013 -0.000000770 0.000000225 35 1 0.000000109 0.000000550 -0.000000664 36 1 0.000000159 0.000000310 -0.000000802 37 1 0.000000245 0.000000165 -0.000001105 38 1 -0.000000142 0.000000360 0.000000471 39 1 -0.000000084 0.000000610 0.000000126 40 1 0.000000137 -0.000000785 -0.000000256 41 1 -0.000000074 0.000000609 0.000000078 42 1 -0.000000127 -0.000001012 0.000000907 43 1 0.000000201 -0.000000792 -0.000000529 44 1 -0.000000396 0.000000165 0.000001605 45 1 0.000000131 -0.000000347 -0.000000433 46 1 -0.000000049 0.000000686 -0.000000085 47 1 0.000000022 0.000000135 -0.000000271 48 1 -0.000000140 0.000001170 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001605 RMS 0.000000465 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 0.000000022 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 39 DE= 1.41D-11 DEPred=-2.49D-12 R=-5.66D+00 Trust test=-5.66D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00240 0.00312 0.00473 0.00570 Eigenvalues --- 0.00666 0.00953 0.01220 0.01395 0.01455 Eigenvalues --- 0.01746 0.01851 0.01924 0.01996 0.02018 Eigenvalues --- 0.02082 0.02090 0.02109 0.02122 0.02130 Eigenvalues --- 0.02137 0.02148 0.02162 0.02176 0.02192 Eigenvalues --- 0.02201 0.02227 0.02234 0.02249 0.02382 Eigenvalues --- 0.02395 0.02447 0.02685 0.02866 0.03805 Eigenvalues --- 0.04743 0.04869 0.05191 0.05528 0.05615 Eigenvalues --- 0.05623 0.05817 0.05937 0.06413 0.07181 Eigenvalues --- 0.07783 0.08086 0.08230 0.09417 0.12385 Eigenvalues --- 0.14386 0.15113 0.15403 0.15981 0.16000 Eigenvalues --- 0.16003 0.16003 0.16005 0.16008 0.16010 Eigenvalues --- 0.16033 0.16091 0.16102 0.16433 0.17355 Eigenvalues --- 0.17981 0.18689 0.19986 0.20974 0.21945 Eigenvalues --- 0.22435 0.22699 0.23036 0.23930 0.24091 Eigenvalues --- 0.24183 0.24435 0.24750 0.24978 0.25004 Eigenvalues --- 0.25179 0.25602 0.25765 0.25935 0.26527 Eigenvalues --- 0.26939 0.27301 0.28220 0.29146 0.30693 Eigenvalues --- 0.31522 0.31810 0.32865 0.34200 0.34427 Eigenvalues --- 0.34538 0.34647 0.34686 0.34835 0.35165 Eigenvalues --- 0.35257 0.35431 0.35468 0.35515 0.35539 Eigenvalues --- 0.35627 0.35688 0.35700 0.35950 0.36098 Eigenvalues --- 0.36128 0.40691 0.41111 0.41279 0.41916 Eigenvalues --- 0.42603 0.42706 0.44000 0.44375 0.45384 Eigenvalues --- 0.45614 0.46149 0.46590 0.46932 0.47140 Eigenvalues --- 0.47218 0.48068 0.48637 0.49417 0.50788 Eigenvalues --- 0.51605 0.53119 0.53541 0.54747 0.59412 Eigenvalues --- 0.62762 0.63857 1.25475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.94281370D-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= 1.05732106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 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-0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.079699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801155 2.573662 2 9 0 -3.571808 -1.088439 1.762073 3 9 0 -7.055757 -1.114349 -1.388148 4 8 0 -0.881494 0.248947 -1.298830 5 7 0 -2.097697 2.061157 0.693436 6 7 0 1.545451 -1.031313 0.247028 7 7 0 -1.780923 2.763224 -0.430085 8 7 0 -3.429271 3.811260 0.714038 9 7 0 8.644194 1.043166 -1.642081 10 6 0 -1.567085 -0.226784 -0.158141 11 6 0 -0.895875 -1.588490 0.252269 12 6 0 -1.417775 0.807712 0.993753 13 6 0 -3.056457 -0.467852 -0.479200 14 6 0 -0.813845 -2.555113 -0.943462 15 6 0 0.473757 -1.417740 0.869460 16 6 0 -3.985248 -0.883655 0.479316 17 6 0 -3.549059 -0.283554 -1.777165 18 6 0 2.657254 -1.002421 1.071294 19 6 0 -5.327664 -1.107732 0.209038 20 6 0 -4.888880 -0.495663 -2.100925 21 6 0 -3.082339 2.703239 1.354407 22 6 0 2.414600 -1.387443 2.368534 23 6 0 -5.757331 -0.904313 -1.097021 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610171 3.797929 -0.369591 26 6 0 5.138486 -0.616782 1.258713 27 6 0 4.007947 -0.103763 -0.816669 28 6 0 6.344634 -0.202497 0.711607 29 6 0 5.210086 0.312378 -1.373806 30 6 0 6.390330 0.267276 -0.612928 31 6 0 7.633471 0.695264 -1.181395 32 1 0 -1.542248 -2.027671 1.017392 33 1 0 -0.355616 1.018407 1.134295 34 1 0 -1.835898 0.425651 1.924259 35 1 0 -0.157222 -2.147929 -1.712963 36 1 0 -1.803879 -2.721139 -1.375116 37 1 0 -0.415026 -3.519411 -0.617083 38 1 0 -1.049492 1.210163 -1.366276 39 1 0 -2.849504 0.027241 -2.543515 40 1 0 -6.008121 -1.427826 0.988356 41 1 0 -5.258939 -0.349802 -3.109119 42 1 0 -3.501924 2.336895 2.280677 43 1 0 3.102665 -1.446916 3.198617 44 1 0 -2.616100 4.564915 -1.131394 45 1 0 5.127367 -0.983300 2.279630 46 1 0 3.094399 -0.070042 -1.398070 47 1 0 7.254707 -0.241879 1.300147 48 1 0 5.242818 0.673970 -2.395841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676224 4.289000 6.323613 0.000000 5 N 5.154888 3.637986 6.244932 2.955060 0.000000 6 N 2.575969 5.337130 8.755654 3.149413 4.799498 7 N 6.022558 4.779972 6.616444 2.808074 1.362184 8 N 7.241515 5.012559 6.467783 4.820051 2.199176 9 N 9.388879 12.859343 15.849536 9.564901 11.039890 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742961 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752051 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267838 10.020178 4.439160 5.669026 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039659 3.844814 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195340 5.921116 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643281 11.181130 5.223401 6.599259 25 C 7.163516 5.417133 6.703071 4.055501 2.099770 26 C 4.730119 8.737565 12.488114 6.597777 7.736488 27 C 4.997736 8.066733 11.124451 4.925800 6.651781 28 C 6.107512 10.011203 13.594518 7.514158 8.740561 29 C 6.318624 9.429617 12.348548 6.092371 7.793293 30 C 6.798877 10.330671 13.539095 7.304123 8.773323 31 C 8.227312 11.721940 14.801718 8.527463 10.003814 32 H 2.781433 2.357078 6.084370 3.314283 4.139080 33 H 3.353846 3.895741 7.470158 2.605516 2.077626 34 H 3.475205 2.309146 6.371072 3.366068 2.063575 35 H 4.395668 4.985758 6.983092 2.537930 5.222318 36 H 4.792828 3.953888 5.492191 3.110952 5.218773 37 H 3.807225 4.640611 7.104799 3.857835 5.974243 38 H 5.275996 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941739 3.465075 6.164502 4.902964 2.137105 43 H 2.458085 6.836721 11.150899 6.243117 6.754723 44 H 8.099239 6.422300 7.213218 4.654512 3.141266 45 H 4.460954 8.715192 12.723925 7.101424 7.999143 46 H 4.925316 7.447277 10.203741 3.989903 5.989513 47 H 6.807331 10.869382 14.586895 8.555311 9.650883 48 H 7.140770 9.904138 12.468699 6.236286 8.084002 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958195 2.263725 0.000000 9 N 7.633108 10.635346 12.608814 0.000000 10 C 3.240264 3.009955 4.531472 10.396397 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566556 2.446062 3.625694 10.404147 1.555421 13 C 4.692808 3.474083 4.457983 11.854986 1.542537 14 C 3.050493 5.429872 7.079440 10.143479 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950512 2.585603 17 C 5.532679 3.771444 4.794575 12.265963 2.559821 18 C 1.384325 6.010960 7.768201 6.884059 4.467457 19 C 6.873645 5.288871 5.296736 14.257132 3.879799 20 C 6.870256 4.803275 5.348276 13.628009 3.857593 21 C 6.048934 2.209455 1.325951 12.216642 3.628888 22 C 2.320136 6.531670 7.994667 7.797482 4.856442 23 C 7.426522 5.450454 5.562053 14.542822 4.347263 24 C 2.461847 6.697408 8.586080 5.409885 5.568066 25 C 6.400859 1.327376 1.358438 11.656272 4.163058 26 C 3.755695 7.883825 9.659746 4.843554 6.864711 27 C 2.838254 6.471481 8.542990 4.846807 5.615138 28 C 4.892333 8.724885 10.565958 3.518451 7.959419 29 C 4.226365 7.468029 9.551951 3.521238 6.906417 30 C 5.089077 8.545909 10.523556 2.596356 7.985699 31 C 6.487330 9.668078 11.648449 1.163970 9.303089 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933027 2.742840 4.174207 9.418357 2.165306 34 H 4.045908 3.318163 3.932661 11.087490 2.198709 35 H 2.826215 5.329315 7.218627 9.362319 2.845344 36 H 4.087160 5.565236 7.048312 11.108713 2.785481 37 H 3.283411 6.432118 8.037182 10.194959 3.518417 38 H 3.789551 1.955363 4.093502 9.699046 1.947386 39 H 5.312561 3.618572 5.026588 11.573668 2.720136 40 H 7.600213 6.119320 5.845831 15.090239 4.741281 41 H 7.617605 5.381891 5.939583 14.049543 4.727916 42 H 6.399730 3.239110 2.152532 12.829261 4.032851 43 H 3.362963 7.398796 8.745727 7.767973 5.879041 44 H 7.108891 2.106050 2.152872 11.809223 5.000804 45 H 4.118725 8.312850 9.932520 5.643974 7.164547 46 H 2.455530 5.721289 7.879326 5.665598 4.826119 47 H 5.858999 9.678169 11.441978 3.498388 8.941524 48 H 4.854201 7.586970 9.732372 3.503402 7.224503 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947126 18 C 3.693103 4.459648 5.944433 4.303327 2.231791 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663141 6.170618 5.464747 22 C 3.934239 4.625562 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554168 24 C 4.957893 5.563966 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194406 6.714458 8.378521 6.636034 4.748974 27 C 5.233977 5.791966 7.081825 5.410625 4.130384 28 C 7.386267 7.832951 9.479923 7.714783 5.997411 29 C 6.598498 7.055440 8.351336 6.685465 5.518910 30 C 7.568435 7.989994 9.476290 7.744369 6.327921 31 C 8.945428 9.309617 10.775921 9.054210 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960046 6.446129 5.647553 43 H 4.968836 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384034 6.906525 8.651694 6.939518 4.881947 46 H 4.577291 5.181793 6.231821 4.653667 3.718299 47 H 8.327268 8.741136 10.466004 8.688289 6.895609 48 H 7.057957 7.474673 8.593906 7.015664 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352644 6.837762 4.569120 5.043400 22 C 6.691861 7.346470 1.374756 8.042656 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474387 9.298041 9.216261 25 C 4.952646 4.418289 7.270851 5.637827 5.159938 26 C 9.160852 9.208748 2.518006 10.530107 10.575912 27 C 8.135046 7.619922 2.489249 9.445299 8.997579 28 C 10.354922 10.202241 3.790253 11.718130 11.583959 29 C 9.456148 8.788655 3.771493 10.750176 10.157300 30 C 10.496202 10.022490 4.287725 11.826989 11.402490 31 C 11.842533 11.241086 5.720094 13.159603 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791175 4.181588 5.135331 35 H 4.588928 3.870991 4.121353 5.613339 5.026837 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571191 4.651744 4.315641 5.534680 5.600018 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830638 7.109790 4.414801 5.398654 43 H 7.612515 8.387923 2.218439 8.951150 9.636121 44 H 5.844302 4.979467 7.978429 6.428706 5.631605 45 H 9.289286 9.603520 2.749891 10.658824 10.943138 46 H 7.369393 6.657690 2.675478 8.636593 8.025453 47 H 11.288146 11.233564 4.665551 12.659237 12.613422 48 H 9.790297 8.865478 4.638583 11.031543 10.203250 21 22 23 24 25 21 C 0.000000 22 C 6.926649 0.000000 23 C 5.116592 8.889541 0.000000 24 C 7.804309 2.546449 9.844818 0.000000 25 C 2.096058 7.722288 5.704809 7.931759 0.000000 26 C 8.866434 3.040588 11.151277 1.406466 9.065469 27 C 7.928744 3.785777 9.802047 1.406135 7.695620 28 C 9.885560 4.426587 12.256477 2.431518 9.867164 29 C 9.051169 4.970839 11.038169 2.431243 8.620553 30 C 9.976761 5.237713 12.213625 2.813532 9.671284 31 C 11.193339 6.646524 13.486265 4.245917 10.733954 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871118 6.152573 4.633061 3.882066 34 H 2.658149 4.642351 5.125873 6.040115 4.151326 35 H 6.441963 4.883771 5.769505 4.927685 6.570756 36 H 6.205532 5.795621 4.359814 6.424046 6.645256 37 H 7.051432 4.633139 5.967353 5.385285 7.643518 38 H 3.709967 5.718067 5.167906 5.629198 3.182080 39 H 4.733812 7.337598 3.378697 7.476990 4.359050 40 H 5.075420 8.535148 2.164661 10.006483 6.379545 41 H 5.829383 9.484966 2.145790 9.896385 5.632464 42 H 1.080850 6.991686 5.196261 8.194220 3.154959 43 H 7.673276 1.079819 9.861362 2.953571 8.536803 44 H 3.140449 8.543302 6.307215 8.497095 1.081039 45 H 9.046871 2.744147 11.396696 2.166607 9.473543 46 H 7.308851 4.047836 8.896053 2.148702 6.968579 47 H 10.748543 5.087279 13.247580 3.414328 10.789991 48 H 9.353637 5.911642 11.188439 3.414062 8.691044 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101090 7.535759 8.417274 33 H 5.733627 4.909807 6.823680 6.145411 7.008906 34 H 7.083195 6.476379 8.293745 7.780486 8.610065 35 H 6.262570 4.725525 7.206758 5.914062 7.064964 36 H 7.717630 6.398425 8.780446 7.641854 8.755376 37 H 6.541052 5.591885 7.645936 6.848147 7.787932 38 H 6.965584 5.254156 7.809373 6.323637 7.537076 39 H 8.870158 7.072750 9.756064 8.149019 9.442421 40 H 11.179344 10.263180 12.416464 11.595528 12.615825 41 H 11.280766 9.549399 12.217305 10.632510 11.929678 42 H 9.188324 8.482248 10.289082 9.661938 10.512515 43 H 2.932050 4.329679 4.271318 5.333235 5.317430 44 H 9.627887 8.110093 10.315989 8.910221 9.992712 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820532 0.000000 33 H 8.324203 3.271140 0.000000 34 H 9.969290 2.632000 1.779506 0.000000 35 H 8.310307 3.063919 4.262853 4.761370 0.000000 36 H 10.038572 2.504685 4.730625 4.559516 1.776004 37 H 9.102760 2.483430 4.864427 4.903142 1.774367 38 H 8.700181 4.050710 2.602132 3.472969 3.491865 39 H 10.592186 4.314122 4.552821 4.598601 3.559433 40 H 13.975277 4.506071 6.160858 4.660336 6.484496 41 H 13.077558 5.801477 6.627302 6.136239 5.586594 42 H 11.776159 4.948298 3.598869 2.560377 6.873852 43 H 6.655948 5.164323 4.722177 5.433222 5.936489 44 H 10.955840 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867876 5.948254 7.113262 6.724882 46 H 4.608234 5.582585 4.415902 5.965853 3.871667 47 H 2.679506 8.980836 7.715753 9.136422 8.224873 48 H 2.681522 8.061398 6.627439 8.296574 6.131057 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703640 43 H 6.827654 5.588287 6.718536 8.400806 9.375076 44 H 7.335236 8.394377 3.709959 4.758052 7.205004 45 H 8.026172 6.748402 7.500500 9.376268 11.218916 46 H 5.569737 4.982384 4.337253 6.054048 9.507600 47 H 9.765334 8.558200 8.841830 10.813938 13.319395 48 H 7.888256 7.263581 6.398489 8.119467 11.935407 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666840 0.000000 44 H 5.920341 4.170250 9.359241 0.000000 45 H 11.718161 9.245992 2.271320 10.118254 0.000000 46 H 8.531366 7.927042 4.798477 7.359602 4.300288 47 H 13.268180 11.104802 4.721837 11.245021 2.456555 48 H 10.575621 10.055131 6.354240 8.860072 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563781695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3278 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3551. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1453 732. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 -0.000000561 -0.000000504 2 9 0.000000132 -0.000000855 -0.000000215 3 9 0.000000028 -0.000000095 -0.000000124 4 8 -0.000000067 0.000000354 0.000000152 5 7 -0.000000139 -0.000000391 0.000000820 6 7 0.000000034 0.000000152 -0.000000299 7 7 -0.000000248 -0.000000018 0.000000940 8 7 -0.000000266 -0.000000548 0.000001380 9 7 -0.000000170 0.000001189 0.000000128 10 6 0.000000003 -0.000000079 0.000000003 11 6 0.000000140 -0.000000187 -0.000000475 12 6 -0.000000051 -0.000000451 0.000000330 13 6 0.000000010 -0.000000074 -0.000000018 14 6 0.000000153 0.000000261 -0.000000784 15 6 0.000000194 -0.000000444 -0.000000528 16 6 0.000000092 -0.000000450 -0.000000144 17 6 -0.000000036 0.000000300 0.000000045 18 6 0.000000091 -0.000000077 -0.000000394 19 6 0.000000072 -0.000000482 -0.000000178 20 6 -0.000000024 0.000000310 0.000000013 21 6 -0.000000204 -0.000000656 0.000000995 22 6 0.000000211 -0.000000753 -0.000000533 23 6 0.000000033 -0.000000085 -0.000000081 24 6 0.000000050 0.000000150 -0.000000262 25 6 -0.000000299 -0.000000035 0.000001362 26 6 0.000000042 -0.000000029 -0.000000316 27 6 -0.000000056 0.000000564 -0.000000099 28 6 0.000000017 0.000000223 -0.000000159 29 6 -0.000000142 0.000000852 -0.000000060 30 6 -0.000000067 0.000000686 -0.000000057 31 6 0.000000068 0.000001029 -0.000000047 32 1 0.000000173 -0.000000452 -0.000000574 33 1 -0.000000029 -0.000000392 0.000000377 34 1 0.000000019 -0.000000775 0.000000233 35 1 0.000000101 0.000000540 -0.000000659 36 1 0.000000160 0.000000307 -0.000000805 37 1 0.000000246 0.000000174 -0.000001104 38 1 -0.000000136 0.000000369 0.000000449 39 1 -0.000000086 0.000000608 0.000000126 40 1 0.000000132 -0.000000786 -0.000000251 41 1 -0.000000072 0.000000607 0.000000075 42 1 -0.000000112 -0.000001016 0.000000888 43 1 0.000000209 -0.000000821 -0.000000532 44 1 -0.000000393 0.000000167 0.000001597 45 1 0.000000140 -0.000000371 -0.000000451 46 1 -0.000000045 0.000000713 -0.000000077 47 1 0.000000078 0.000000119 -0.000000261 48 1 -0.000000127 0.000001209 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001597 RMS 0.000000466 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 0.000000029 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 40 DE= 3.14D-11 DEPred=-2.08D-12 R=-1.51D+01 Trust test=-1.51D+01 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00111 0.00241 0.00300 0.00459 0.00575 Eigenvalues --- 0.00664 0.00954 0.01226 0.01396 0.01455 Eigenvalues --- 0.01746 0.01843 0.01924 0.01996 0.02018 Eigenvalues --- 0.02082 0.02090 0.02110 0.02122 0.02130 Eigenvalues --- 0.02137 0.02148 0.02162 0.02176 0.02192 Eigenvalues --- 0.02201 0.02227 0.02234 0.02248 0.02383 Eigenvalues --- 0.02440 0.02470 0.02703 0.02865 0.03805 Eigenvalues --- 0.04744 0.04872 0.05191 0.05528 0.05613 Eigenvalues --- 0.05624 0.05819 0.05939 0.06408 0.07196 Eigenvalues --- 0.07785 0.08084 0.08232 0.09421 0.12387 Eigenvalues --- 0.14402 0.15148 0.15413 0.15981 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16027 0.16091 0.16102 0.16442 0.17354 Eigenvalues --- 0.17985 0.18687 0.20071 0.21133 0.21948 Eigenvalues --- 0.22437 0.22708 0.23039 0.23944 0.24102 Eigenvalues --- 0.24189 0.24438 0.24749 0.24973 0.25001 Eigenvalues --- 0.25177 0.25619 0.25763 0.25954 0.26513 Eigenvalues --- 0.26938 0.27294 0.28221 0.29144 0.30708 Eigenvalues --- 0.31539 0.31825 0.32990 0.34229 0.34426 Eigenvalues --- 0.34537 0.34645 0.34684 0.34841 0.35167 Eigenvalues --- 0.35258 0.35431 0.35479 0.35518 0.35540 Eigenvalues --- 0.35626 0.35683 0.35701 0.35945 0.36105 Eigenvalues --- 0.36142 0.40799 0.41153 0.41308 0.41927 Eigenvalues --- 0.42548 0.42709 0.43975 0.44438 0.45357 Eigenvalues --- 0.45620 0.46138 0.46555 0.46892 0.47142 Eigenvalues --- 0.47181 0.48042 0.48635 0.49407 0.50852 Eigenvalues --- 0.51604 0.53080 0.53534 0.54748 0.59435 Eigenvalues --- 0.62767 0.63880 1.25519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.32217995D-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= 1.10569809D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 -0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25021 A60 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09655 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 0.00000 0.00000 -0.00001 -0.00001 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00001 -0.00001 -2.78353 D6 -0.70597 0.00000 0.00000 -0.00001 -0.00001 -0.70597 D7 1.42038 0.00000 0.00000 -0.00001 -0.00001 1.42037 D8 3.11851 0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99645 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13250 D84 -0.00825 -0.00000 0.00000 -0.00000 -0.00000 -0.00825 D85 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D86 -3.13631 -0.00000 0.00000 0.00001 0.00001 -3.13630 D87 3.13825 -0.00000 0.00000 -0.00001 -0.00001 3.13824 D88 0.00084 0.00000 0.00000 0.00001 0.00001 0.00085 D89 -3.05556 0.00000 0.00000 0.00006 0.00006 -3.05550 D90 0.08701 0.00000 0.00000 0.00006 0.00006 0.08708 D91 0.09065 0.00000 0.00000 0.00007 0.00007 0.09071 D92 -3.04997 0.00000 0.00000 0.00007 0.00007 -3.04990 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00401 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.294988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801132 2.573676 2 9 0 -3.571811 -1.088422 1.762077 3 9 0 -7.055751 -1.114363 -1.388153 4 8 0 -0.881490 0.248941 -1.298829 5 7 0 -2.097699 2.061161 0.693427 6 7 0 1.545451 -1.031311 0.247035 7 7 0 -1.780926 2.763222 -0.430098 8 7 0 -3.429279 3.811260 0.714017 9 7 0 8.644191 1.043170 -1.642082 10 6 0 -1.567084 -0.226783 -0.158138 11 6 0 -0.895875 -1.588487 0.252281 12 6 0 -1.417775 0.807719 0.993750 13 6 0 -3.056455 -0.467853 -0.479199 14 6 0 -0.813844 -2.555118 -0.943444 15 6 0 0.473757 -1.417734 0.869471 16 6 0 -3.985249 -0.883649 0.479318 17 6 0 -3.549053 -0.283568 -1.777168 18 6 0 2.657255 -1.002417 1.071298 19 6 0 -5.327664 -1.107730 0.209038 20 6 0 -4.888873 -0.495681 -2.100929 21 6 0 -3.082344 2.703243 1.354392 22 6 0 2.414602 -1.387430 2.368541 23 6 0 -5.757327 -0.904322 -1.097025 24 6 0 3.950186 -0.573005 0.507602 25 6 0 -2.610178 3.797925 -0.369611 26 6 0 5.138500 -0.616852 1.258689 27 6 0 4.007933 -0.103696 -0.816645 28 6 0 6.344647 -0.202566 0.711582 29 6 0 5.210071 0.312447 -1.373782 30 6 0 6.390328 0.267277 -0.612929 31 6 0 7.633469 0.695267 -1.181396 32 1 0 -1.542249 -2.027662 1.017406 33 1 0 -0.355615 1.018416 1.134290 34 1 0 -1.835897 0.425662 1.924259 35 1 0 -0.157222 -2.147939 -1.712947 36 1 0 -1.803879 -2.721147 -1.375097 37 1 0 -0.415025 -3.519413 -0.617058 38 1 0 -1.049493 1.210156 -1.366283 39 1 0 -2.849497 0.027221 -2.543519 40 1 0 -6.008122 -1.427817 0.988356 41 1 0 -5.258929 -0.349829 -3.109126 42 1 0 -3.501929 2.336902 2.280664 43 1 0 3.102667 -1.446892 3.198625 44 1 0 -2.616109 4.564907 -1.131418 45 1 0 5.127392 -0.983432 2.279584 46 1 0 3.094375 -0.069924 -1.398026 47 1 0 7.254731 -0.242004 1.300102 48 1 0 5.242792 0.674092 -2.395799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456576 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676220 4.288999 6.323613 0.000000 5 N 5.154883 3.637979 6.244934 2.955061 0.000000 6 N 2.575969 5.337132 8.755650 3.149409 4.799498 7 N 6.022555 4.779965 6.616443 2.808075 1.362183 8 N 7.241511 5.012548 6.467780 4.820051 2.199176 9 N 9.388878 12.859343 15.849531 9.564895 11.039887 10 C 3.913955 2.906644 5.694401 1.413340 2.498280 11 C 2.854687 3.112906 6.392174 2.404640 3.867677 12 C 3.742957 2.970783 6.415188 2.419866 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947910 14 C 3.923030 4.132484 6.421444 2.827300 5.063364 15 C 1.768805 4.155937 7.866536 3.052216 4.329675 16 C 5.260098 1.363208 3.601203 3.752051 3.504367 17 C 6.303252 3.629678 3.624705 2.761932 3.702434 18 C 2.554503 6.267841 10.020176 4.439157 5.669028 19 C 6.559980 2.344210 2.353157 4.886991 4.550733 20 C 7.441397 4.124174 2.363510 4.154148 4.704946 21 C 6.039654 3.844803 6.154968 4.231659 1.348581 22 C 1.725638 6.024479 10.191904 5.195338 5.921119 23 C 7.526504 3.603448 1.347137 5.014432 5.039115 24 C 4.000753 7.643285 11.181127 5.223397 6.599263 25 C 7.163512 5.417123 6.703068 4.055502 2.099770 26 C 4.730118 8.737579 12.488116 6.597785 7.736527 27 C 4.997735 8.066723 11.124441 4.925780 6.651741 28 C 6.107511 10.011215 13.594519 7.514164 8.740595 29 C 6.318622 9.429608 12.348538 6.092353 7.793257 30 C 6.798875 10.330672 13.539090 7.304117 8.773323 31 C 8.227311 11.721940 14.801713 8.527457 10.003812 32 H 2.781435 2.357081 6.084369 3.314283 4.139077 33 H 3.353842 3.895741 7.470159 2.605513 2.077627 34 H 3.475200 2.309146 6.371078 3.366068 2.063576 35 H 4.395669 4.985759 6.983085 2.537931 5.222318 36 H 4.792829 3.953888 5.492184 3.110956 5.218773 37 H 3.807227 4.640614 7.104794 3.857836 5.974242 38 H 5.275995 4.629491 6.440420 0.978115 2.462792 39 H 6.519093 4.506057 4.508953 2.339116 3.896143 40 H 6.953447 2.578652 2.616023 5.858762 5.248939 41 H 8.398244 5.207735 2.602850 4.774691 5.501422 42 H 5.941733 3.465063 6.164503 4.902963 2.137105 43 H 2.458085 6.836727 11.150901 6.243112 6.754722 44 H 8.099235 6.422291 7.213213 4.654513 3.141266 45 H 4.460954 8.715215 12.723931 7.101439 7.999211 46 H 4.925314 7.447256 10.203725 3.989864 5.989435 47 H 6.807331 10.869400 14.586899 8.555323 9.650936 48 H 7.140769 9.904121 12.468684 6.236259 8.083940 6 7 8 9 10 6 N 0.000000 7 N 5.091343 0.000000 8 N 6.958196 2.263724 0.000000 9 N 7.633109 10.635345 12.608814 0.000000 10 C 3.240263 3.009954 4.531470 10.396394 0.000000 11 C 2.504105 4.492921 5.982358 10.076066 1.572642 12 C 3.566556 2.446062 3.625694 10.404144 1.555421 13 C 4.692806 3.474080 4.457979 11.854982 1.542536 14 C 3.050492 5.429873 7.079438 10.143481 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576698 16 C 5.537544 4.357263 4.733535 12.950510 2.585603 17 C 5.532674 3.771445 4.794576 12.265957 2.559821 18 C 1.384324 6.010964 7.768206 6.884059 4.467456 19 C 6.873644 5.288867 5.296728 14.257130 3.879799 20 C 6.870251 4.803276 5.348278 13.628002 3.857593 21 C 6.048935 2.209455 1.325951 12.216641 3.628886 22 C 2.320137 6.531673 7.994671 7.797480 4.856442 23 C 7.426519 5.450453 5.562049 14.542817 4.347264 24 C 2.461847 6.697413 8.586086 5.409885 5.568065 25 C 6.400861 1.327376 1.358438 11.656272 4.163057 26 C 3.755692 7.883867 9.659797 4.843554 6.864722 27 C 2.838257 6.471439 8.542946 4.846807 5.615122 28 C 4.892332 8.724923 10.566004 3.518450 7.959428 29 C 4.226367 7.467991 9.551909 3.521239 6.906402 30 C 5.089077 8.545910 10.523558 2.596356 7.985696 31 C 6.487330 9.668078 11.648450 1.163970 9.303086 32 H 3.334678 5.010470 6.143773 10.966606 2.150741 33 H 2.933028 2.742840 4.174208 9.418353 2.165306 34 H 4.045906 3.318163 3.932661 11.087486 2.198709 35 H 2.826213 5.329317 7.218626 9.362322 2.845344 36 H 4.087159 5.565237 7.048309 11.108715 2.785482 37 H 3.283409 6.432118 8.037180 10.194962 3.518417 38 H 3.789551 1.955364 4.093503 9.699044 1.947385 39 H 5.312555 3.618576 5.026593 11.573660 2.720136 40 H 7.600213 6.119315 5.845821 15.090238 4.741282 41 H 7.617599 5.381894 5.939587 14.049534 4.727916 42 H 6.399730 3.239110 2.152532 12.829260 4.032848 43 H 3.362963 7.398796 8.745729 7.767969 5.879040 44 H 7.108893 2.106050 2.152872 11.809224 5.000802 45 H 4.118720 8.312921 9.932607 5.643975 7.164567 46 H 2.455536 5.721203 7.879237 5.665598 4.826088 47 H 5.858997 9.678227 11.442050 3.498388 8.941539 48 H 4.854205 7.586901 9.732296 3.503402 7.224481 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098628 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856924 4.507793 17 C 3.586200 3.662136 1.400478 3.651904 4.947123 18 C 3.693102 4.459650 5.944432 4.303324 2.231790 19 C 4.457998 4.424019 2.457947 4.878290 5.847115 20 C 4.761917 4.829536 2.447150 4.710299 6.199295 21 C 4.941077 2.548306 3.663138 6.170616 5.464746 22 C 3.934240 4.625564 6.236001 4.770284 2.452552 23 C 5.091407 5.112156 2.804804 5.214090 6.554167 24 C 4.957893 5.563968 7.076570 5.360064 3.595841 25 C 5.686741 3.495985 4.290459 6.627010 6.184584 26 C 6.194402 6.714487 8.378528 6.636013 4.748972 27 C 5.233980 5.791935 7.081811 5.410646 4.130385 28 C 7.386264 7.832975 9.479929 7.714766 5.997409 29 C 6.598501 7.055413 8.351323 6.685483 5.518912 30 C 7.568435 7.989992 9.476287 7.744369 6.327921 31 C 8.945428 9.309615 10.775918 9.054211 7.741596 32 H 1.093659 2.838211 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781357 1.089329 2.839849 4.260676 3.137704 35 H 2.172721 4.201324 3.570767 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723372 38 H 3.236627 2.422260 2.762341 3.796263 3.771563 39 H 3.774075 3.895032 2.132920 3.656855 4.977992 40 H 5.167465 5.105775 3.433306 5.655368 6.482977 41 H 5.645314 5.738290 3.432396 5.414079 7.059273 42 H 5.129770 2.887602 3.960043 6.446125 5.647551 43 H 4.968837 5.511728 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093915 7.346989 7.024444 45 H 6.384027 6.906576 8.651708 6.939481 4.881942 46 H 4.577296 5.181732 6.231797 4.653710 3.718303 47 H 8.327264 8.741174 10.466015 8.688263 6.895607 48 H 7.057962 7.474627 8.593887 7.015695 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866496 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201455 2.429627 0.000000 21 C 3.800893 4.352646 6.837767 4.569115 5.043402 22 C 6.691864 7.346468 1.374756 8.042659 8.608840 23 C 2.371823 2.392572 8.690019 1.389886 1.388893 24 C 7.941563 7.844905 1.474387 9.298041 9.216256 25 C 4.952639 4.418290 7.270857 5.637820 5.159938 26 C 9.160862 9.208750 2.518006 10.530114 10.575912 27 C 8.135035 7.619908 2.489249 9.445288 8.997566 28 C 10.354930 10.202242 3.790253 11.718136 11.583959 29 C 9.456137 8.788641 3.771493 10.750166 10.157287 30 C 10.496201 10.022484 4.287724 11.826986 11.402484 31 C 11.842531 11.241080 5.720094 13.159600 12.612413 32 H 2.750737 3.857301 4.323177 3.978580 4.823990 33 H 4.149828 4.513291 3.628377 5.486151 5.771443 34 H 2.902045 4.139864 4.791175 4.181592 5.135336 35 H 4.588926 3.870985 4.121350 5.613335 5.026829 36 H 3.402003 3.024746 5.370344 4.186843 3.872560 37 H 4.571191 4.651739 4.315637 5.534679 5.600013 38 H 4.050793 2.940721 4.957546 5.114389 4.265023 39 H 3.355168 1.083172 6.667186 3.873756 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415447 41 H 3.845016 2.168451 8.975956 3.404313 1.083824 42 H 3.721612 4.830640 7.109794 4.414797 5.398657 43 H 7.612518 8.387921 2.218439 8.951153 9.636120 44 H 5.844294 4.979467 7.978435 6.428698 5.631603 45 H 9.289302 9.603528 2.749889 10.658837 10.943142 46 H 7.369372 6.657667 2.675478 8.636575 8.025434 47 H 11.288159 11.233569 4.665551 12.659248 12.613425 48 H 9.790280 8.865459 4.638583 11.031528 10.203233 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116591 8.889542 0.000000 24 C 7.804314 2.546449 9.844816 0.000000 25 C 2.096058 7.722292 5.704806 7.931765 0.000000 26 C 8.866480 3.040589 11.151281 1.406465 9.065519 27 C 7.928703 3.785774 9.802036 1.406135 7.695575 28 C 9.885600 4.426587 12.256480 2.431518 9.867208 29 C 9.051132 4.970837 11.038158 2.431243 8.620511 30 C 9.976763 5.237711 12.213620 2.813531 9.671287 31 C 11.193339 6.646522 13.486261 4.245916 10.733955 32 H 4.986674 4.229909 4.847638 5.704627 6.082907 33 H 3.212808 3.871121 6.152575 4.633064 3.882067 34 H 2.658148 4.642351 5.125878 6.040116 4.151326 35 H 6.441962 4.883769 5.769499 4.927682 6.570757 36 H 6.205529 5.795620 4.359808 6.424043 6.645256 37 H 7.051429 4.633136 5.967349 5.385281 7.643518 38 H 3.709968 5.718069 5.167903 5.629200 3.182081 39 H 4.733817 7.337595 3.378697 7.476984 4.359055 40 H 5.075413 8.535152 2.164661 10.006484 6.379536 41 H 5.829388 9.484963 2.145790 9.896379 5.632467 42 H 1.080850 6.991688 5.196262 8.194225 3.154959 43 H 7.673277 1.079819 9.861364 2.953570 8.536804 44 H 3.140449 8.543306 6.307210 8.497102 1.081039 45 H 9.046950 2.744150 11.396703 2.166607 9.473626 46 H 7.308770 4.047832 8.896035 2.148702 6.968487 47 H 10.748607 5.087280 13.247586 3.414329 10.790060 48 H 9.353570 5.911639 11.188424 3.414062 8.690967 26 27 28 29 30 26 C 0.000000 27 C 2.418372 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153853 8.101088 7.535763 8.417275 33 H 5.733662 4.909769 6.823708 6.145379 7.008904 34 H 7.083221 6.476350 8.293766 7.780460 8.610063 35 H 6.262549 4.725548 7.206741 5.914082 7.064964 36 H 7.717611 6.398444 8.780431 7.641871 8.755376 37 H 6.541019 5.591916 7.645909 6.848174 7.787931 38 H 6.965608 5.254129 7.809393 6.323613 7.537075 39 H 8.870158 7.072735 9.756063 8.149004 9.442413 40 H 11.179353 10.263172 12.416471 11.595520 12.615825 41 H 11.280764 9.549386 12.217302 10.632497 11.929669 42 H 9.188368 8.482209 10.289119 9.661902 10.512515 43 H 2.932053 4.329674 4.271319 5.333229 5.317427 44 H 9.627938 8.110047 10.316036 8.910177 9.992715 45 H 1.084772 3.407896 2.133094 3.877270 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411409 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271139 0.000000 34 H 9.969286 2.631997 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504684 4.730626 4.559516 1.776005 37 H 9.102762 2.483431 4.864426 4.903140 1.774367 38 H 8.700180 4.050710 2.602132 3.472970 3.491866 39 H 10.592178 4.314120 4.552822 4.598606 3.559426 40 H 13.975276 4.506072 6.160859 4.660340 6.484493 41 H 13.077549 5.801474 6.627304 6.136245 5.586585 42 H 11.776159 4.948292 3.598870 2.560376 6.873849 43 H 6.655944 5.164325 4.722176 5.433220 5.936488 44 H 10.955842 7.016594 4.777119 5.203772 7.172629 45 H 4.590951 6.867868 5.948316 7.113311 6.724844 46 H 4.608234 5.582592 4.415828 5.965799 3.871718 47 H 2.679506 8.980832 7.715797 9.136458 8.224847 48 H 2.681522 8.061404 6.627387 8.296532 6.131093 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830395 0.000000 39 H 3.164183 4.713440 2.454636 0.000000 40 H 4.993423 6.183435 6.090257 4.956631 0.000000 41 H 4.535127 6.302386 4.815642 2.503486 4.302640 42 H 6.467753 7.226493 4.536983 5.388231 4.703635 43 H 6.827654 5.588286 6.718536 8.400803 9.375081 44 H 7.335236 8.394377 3.709959 4.758056 7.204994 45 H 8.026136 6.748342 7.500538 9.376273 11.218932 46 H 5.569776 4.982447 4.337194 6.054023 9.507584 47 H 9.765309 8.558159 8.841861 10.813941 13.319408 48 H 7.888286 7.263629 6.398447 8.119446 11.935393 41 42 43 44 45 41 H 0.000000 42 H 6.273389 0.000000 43 H 10.531266 7.666841 0.000000 44 H 5.920342 4.170250 9.359242 0.000000 45 H 11.718161 9.246069 2.271331 10.118340 0.000000 46 H 8.531348 7.926966 4.798470 7.359508 4.300287 47 H 13.268180 11.104863 4.721841 11.245095 2.456557 48 H 10.575604 10.055068 6.354234 8.859990 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567880714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3277 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3163 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000267 -0.000001080 -0.000000571 2 9 0.000000110 -0.000000839 -0.000000182 3 9 -0.000000110 -0.000000100 -0.000000176 4 8 -0.000000150 0.000000313 0.000000083 5 7 -0.000000456 -0.000000226 0.000000783 6 7 -0.000000094 -0.000000288 -0.000000165 7 7 -0.000000113 0.000000077 0.000000890 8 7 -0.000000332 -0.000000581 0.000001406 9 7 -0.000000272 0.000001165 0.000000165 10 6 0.000000024 -0.000000156 0.000000125 11 6 0.000000125 -0.000000079 -0.000000466 12 6 0.000000018 -0.000000500 0.000000170 13 6 0.000000005 -0.000000092 -0.000000063 14 6 0.000000173 0.000000221 -0.000000770 15 6 0.000000229 0.000000163 -0.000000700 16 6 0.000000223 -0.000000454 -0.000000109 17 6 -0.000000065 0.000000353 0.000000019 18 6 0.000000230 -0.000000094 -0.000000334 19 6 -0.000000191 -0.000000481 -0.000000359 20 6 -0.000000105 0.000000294 0.000000006 21 6 -0.000000002 -0.000000635 0.000001024 22 6 0.000000080 -0.000000461 -0.000000450 23 6 0.000000333 -0.000000078 0.000000116 24 6 0.000000081 0.000000101 -0.000000265 25 6 -0.000000224 -0.000000250 0.000001401 26 6 0.000000117 0.000000036 -0.000000426 27 6 -0.000000052 0.000000554 -0.000000102 28 6 -0.000000130 0.000000270 -0.000000317 29 6 0.000000056 0.000000821 0.000000076 30 6 -0.000000052 0.000000694 -0.000000055 31 6 0.000000044 0.000001002 -0.000000037 32 1 0.000000226 -0.000000493 -0.000000544 33 1 -0.000000058 -0.000000350 0.000000388 34 1 -0.000000051 -0.000000786 0.000000251 35 1 0.000000095 0.000000554 -0.000000642 36 1 0.000000148 0.000000299 -0.000000825 37 1 0.000000243 0.000000138 -0.000001125 38 1 -0.000000080 0.000000447 0.000000461 39 1 -0.000000051 0.000000616 0.000000132 40 1 0.000000195 -0.000000785 -0.000000229 41 1 -0.000000069 0.000000609 0.000000089 42 1 -0.000000172 -0.000000974 0.000000925 43 1 0.000000241 -0.000000784 -0.000000536 44 1 -0.000000421 0.000000184 0.000001608 45 1 0.000000131 -0.000000345 -0.000000384 46 1 -0.000000059 0.000000680 -0.000000111 47 1 0.000000053 0.000000144 -0.000000248 48 1 -0.000000138 0.000001177 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001608 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000051 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 41 DE= -4.91D-11 DEPred=-1.29D-11 R= 3.79D+00 Trust test= 3.79D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00103 0.00240 0.00309 0.00470 0.00566 Eigenvalues --- 0.00668 0.00953 0.01215 0.01395 0.01454 Eigenvalues --- 0.01746 0.01846 0.01923 0.01996 0.02018 Eigenvalues --- 0.02082 0.02090 0.02108 0.02122 0.02130 Eigenvalues --- 0.02137 0.02148 0.02162 0.02176 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02250 0.02380 Eigenvalues --- 0.02443 0.02481 0.02698 0.02874 0.03806 Eigenvalues --- 0.04744 0.04866 0.05191 0.05528 0.05615 Eigenvalues --- 0.05620 0.05818 0.05928 0.06411 0.07173 Eigenvalues --- 0.07790 0.08086 0.08248 0.09415 0.12372 Eigenvalues --- 0.14363 0.15077 0.15381 0.15981 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16025 0.16089 0.16104 0.16433 0.17351 Eigenvalues --- 0.17991 0.18680 0.19919 0.20895 0.21947 Eigenvalues --- 0.22435 0.22706 0.23045 0.23928 0.24099 Eigenvalues --- 0.24187 0.24441 0.24744 0.24962 0.25001 Eigenvalues --- 0.25170 0.25625 0.25766 0.25932 0.26529 Eigenvalues --- 0.26975 0.27303 0.28200 0.29140 0.30712 Eigenvalues --- 0.31538 0.31824 0.32866 0.34208 0.34425 Eigenvalues --- 0.34538 0.34648 0.34683 0.34837 0.35167 Eigenvalues --- 0.35253 0.35431 0.35476 0.35512 0.35539 Eigenvalues --- 0.35628 0.35689 0.35704 0.35945 0.36101 Eigenvalues --- 0.36130 0.40723 0.41086 0.41313 0.41927 Eigenvalues --- 0.42584 0.42715 0.43979 0.44402 0.45387 Eigenvalues --- 0.45620 0.46148 0.46575 0.46905 0.47140 Eigenvalues --- 0.47186 0.48052 0.48671 0.49415 0.50862 Eigenvalues --- 0.51601 0.53105 0.53511 0.54750 0.59428 Eigenvalues --- 0.62791 0.63833 1.25514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.33552758D-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: 0.46319 0.53681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 -0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 -0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 -0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 -0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 0.00000 2.65783 R41 2.65721 -0.00000 -0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 -0.00000 0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 -0.00000 0.00000 -0.00000 2.65718 R48 2.04943 0.00000 -0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 -0.00000 0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 -0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 -0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 -0.00000 0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 -0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 -0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 -0.00000 -0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.389819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801146 2.573668 2 9 0 -3.571808 -1.088434 1.762075 3 9 0 -7.055756 -1.114354 -1.388148 4 8 0 -0.881493 0.248943 -1.298831 5 7 0 -2.097698 2.061158 0.693430 6 7 0 1.545451 -1.031312 0.247031 7 7 0 -1.780922 2.763223 -0.430093 8 7 0 -3.429272 3.811262 0.714026 9 7 0 8.644192 1.043171 -1.642080 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252274 12 6 0 -1.417775 0.807715 0.993751 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813845 -2.555116 -0.943454 15 6 0 0.473757 -1.417738 0.869464 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549058 -0.283560 -1.777166 18 6 0 2.657255 -1.002419 1.071296 19 6 0 -5.327664 -1.107732 0.209039 20 6 0 -4.888879 -0.495670 -2.100925 21 6 0 -3.082340 2.703242 1.354398 22 6 0 2.414601 -1.387438 2.368537 23 6 0 -5.757330 -0.904317 -1.097021 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610171 3.797927 -0.369602 26 6 0 5.138492 -0.616814 1.258702 27 6 0 4.007940 -0.103730 -0.816657 28 6 0 6.344640 -0.202528 0.711596 29 6 0 5.210079 0.312412 -1.373794 30 6 0 6.390329 0.267278 -0.612927 31 6 0 7.633470 0.695267 -1.181394 32 1 0 -1.542248 -2.027668 1.017399 33 1 0 -0.355616 1.018410 1.134292 34 1 0 -1.835899 0.425656 1.924258 35 1 0 -0.157222 -2.147934 -1.712956 36 1 0 -1.803880 -2.721143 -1.375108 37 1 0 -0.415026 -3.519413 -0.617072 38 1 0 -1.049491 1.210159 -1.366279 39 1 0 -2.849503 0.027232 -2.543516 40 1 0 -6.008121 -1.427823 0.988358 41 1 0 -5.258937 -0.349813 -3.109120 42 1 0 -3.501926 2.336900 2.280669 43 1 0 3.102666 -1.446907 3.198620 44 1 0 -2.616100 4.564912 -1.131407 45 1 0 5.127379 -0.983362 2.279608 46 1 0 3.094387 -0.069985 -1.398049 47 1 0 7.254718 -0.241937 1.300127 48 1 0 5.242805 0.674030 -2.395820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154887 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799497 7 N 6.022557 4.779971 6.616444 2.808074 1.362184 8 N 7.241514 5.012558 6.467783 4.820050 2.199176 9 N 9.388879 12.859342 15.849535 9.564899 11.039887 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742961 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421448 2.827298 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752051 3.504370 17 C 6.303253 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267839 10.020178 4.439160 5.669027 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039658 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195340 5.921118 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643282 11.181129 5.223400 6.599260 25 C 7.163515 5.417132 6.703072 4.055501 2.099770 26 C 4.730119 8.737571 12.488116 6.597782 7.736505 27 C 4.997736 8.066727 11.124447 4.925792 6.651760 28 C 6.107512 10.011208 13.594519 7.514162 8.740576 29 C 6.318623 9.429612 12.348545 6.092363 7.793274 30 C 6.798876 10.330671 13.539094 7.304121 8.773322 31 C 8.227312 11.721940 14.801717 8.527461 10.003812 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353845 3.895741 7.470158 2.605516 2.077627 34 H 3.475205 2.309145 6.371073 3.366068 2.063576 35 H 4.395668 4.985758 6.983091 2.537930 5.222317 36 H 4.792828 3.953888 5.492189 3.110953 5.218773 37 H 3.807226 4.640612 7.104798 3.857835 5.974242 38 H 5.275996 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896138 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941738 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243116 6.754723 44 H 8.099238 6.422299 7.213219 4.654512 3.141266 45 H 4.460954 8.715202 12.723928 7.101432 7.999175 46 H 4.925315 7.447267 10.203735 3.989885 5.989474 47 H 6.807331 10.869389 14.586898 8.555318 9.650907 48 H 7.140770 9.904130 12.468694 6.236274 8.083970 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635342 12.608810 0.000000 10 C 3.240264 3.009955 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566556 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474083 4.457982 11.854985 1.542537 14 C 3.050493 5.429872 7.079440 10.143481 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733542 12.950512 2.585603 17 C 5.532678 3.771445 4.794575 12.265961 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467457 19 C 6.873645 5.288871 5.296735 14.257132 3.879799 20 C 6.870255 4.803275 5.348277 13.628007 3.857593 21 C 6.048934 2.209455 1.325951 12.216639 3.628888 22 C 2.320137 6.531671 7.994669 7.797482 4.856443 23 C 7.426521 5.450455 5.562052 14.542821 4.347263 24 C 2.461847 6.697408 8.586081 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656268 4.163058 26 C 3.755693 7.883843 9.659768 4.843555 6.864717 27 C 2.838256 6.471459 8.542966 4.846807 5.615131 28 C 4.892333 8.724901 10.565977 3.518451 7.959423 29 C 4.226366 7.468008 9.551927 3.521239 6.906410 30 C 5.089077 8.545906 10.523554 2.596356 7.985698 31 C 6.487331 9.668075 11.648446 1.163970 9.303088 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933027 2.742839 4.174207 9.418354 2.165306 34 H 4.045908 3.318163 3.932662 11.087488 2.198709 35 H 2.826215 5.329315 7.218626 9.362321 2.845344 36 H 4.087160 5.565236 7.048312 11.108714 2.785481 37 H 3.283411 6.432118 8.037182 10.194962 3.518417 38 H 3.789550 1.955363 4.093502 9.699044 1.947386 39 H 5.312559 3.618573 5.026589 11.573666 2.720136 40 H 7.600213 6.119320 5.845830 15.090238 4.741281 41 H 7.617604 5.381892 5.939584 14.049541 4.727916 42 H 6.399730 3.239110 2.152532 12.829259 4.032850 43 H 3.362963 7.398796 8.745728 7.767971 5.879041 44 H 7.108890 2.106050 2.152872 11.809218 5.000804 45 H 4.118723 8.312882 9.932559 5.643975 7.164557 46 H 2.455533 5.721245 7.879281 5.665598 4.826105 47 H 5.858998 9.678194 11.442009 3.498389 8.941531 48 H 4.854203 7.586934 9.732332 3.503402 7.224492 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710303 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563967 7.076571 5.360066 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194404 6.714471 8.378524 6.636025 4.748973 27 C 5.233978 5.791951 7.081819 5.410636 4.130384 28 C 7.386266 7.832962 9.479926 7.714775 5.997410 29 C 6.598500 7.055427 8.351330 6.685474 5.518911 30 C 7.568435 7.989992 9.476289 7.744370 6.327921 31 C 8.945428 9.309616 10.775920 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895030 2.132920 3.656860 4.977994 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647554 43 H 4.968837 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384031 6.906550 8.651701 6.939501 4.881945 46 H 4.577294 5.181764 6.231810 4.653688 3.718301 47 H 8.327266 8.741154 10.466009 8.688277 6.895608 48 H 7.057960 7.474650 8.593898 7.015680 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352644 6.837764 4.569119 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216260 25 C 4.952646 4.418290 7.270852 5.637827 5.159939 26 C 9.160856 9.208750 2.518006 10.530110 10.575913 27 C 8.135041 7.619917 2.489249 9.445294 8.997574 28 C 10.354925 10.202242 3.790253 11.718133 11.583960 29 C 9.456143 8.788650 3.771493 10.750172 10.157296 30 C 10.496201 10.022489 4.287725 11.826988 11.402489 31 C 11.842533 11.241084 5.720094 13.159602 12.612418 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628376 5.486150 5.771442 34 H 2.902042 4.139859 4.791176 4.181588 5.135331 35 H 4.588928 3.870990 4.121352 5.613338 5.026835 36 H 3.402004 3.024749 5.370346 4.186846 3.872565 37 H 4.571191 4.651743 4.315640 5.534680 5.600017 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109792 4.414800 5.398654 43 H 7.612516 8.387923 2.218439 8.951151 9.636121 44 H 5.844301 4.979467 7.978430 6.428706 5.631605 45 H 9.289293 9.603525 2.749890 10.658830 10.943141 46 H 7.369383 6.657680 2.675478 8.636585 8.025446 47 H 11.288152 11.233567 4.665551 12.659242 12.613424 48 H 9.790289 8.865471 4.638583 11.031536 10.203243 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804310 2.546449 9.844818 0.000000 25 C 2.096058 7.722290 5.704809 7.931759 0.000000 26 C 8.866454 3.040589 11.151280 1.406465 9.065490 27 C 7.928723 3.785776 9.802043 1.406135 7.695595 28 C 9.885577 4.426587 12.256479 2.431518 9.867182 29 C 9.051149 4.970838 11.038165 2.431243 8.620529 30 C 9.976760 5.237712 12.213623 2.813532 9.671282 31 C 11.193337 6.646523 13.486264 4.245917 10.733950 32 H 4.986679 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871120 6.152573 4.633062 3.882066 34 H 2.658149 4.642353 5.125873 6.040116 4.151326 35 H 6.441963 4.883770 5.769504 4.927684 6.570756 36 H 6.205532 5.795621 4.359812 6.424045 6.645256 37 H 7.051432 4.633138 5.967352 5.385284 7.643518 38 H 3.709967 5.718068 5.167906 5.629198 3.182080 39 H 4.733813 7.337598 3.378697 7.476989 4.359051 40 H 5.075419 8.535149 2.164661 10.006483 6.379544 41 H 5.829384 9.484966 2.145790 9.896384 5.632465 42 H 1.080850 6.991688 5.196261 8.194222 3.154959 43 H 7.673278 1.079819 9.861363 2.953570 8.536803 44 H 3.140449 8.543303 6.307216 8.497095 1.081039 45 H 9.046908 2.744149 11.396700 2.166607 9.473580 46 H 7.308810 4.047834 8.896046 2.148702 6.968532 47 H 10.748571 5.087279 13.247583 3.414328 10.790020 48 H 9.353603 5.911640 11.188433 3.414062 8.691003 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733643 4.909788 6.823693 6.145396 7.008905 34 H 7.083208 6.476366 8.293755 7.780474 8.610065 35 H 6.262561 4.725536 7.206751 5.914072 7.064965 36 H 7.717621 6.398435 8.780440 7.641863 8.755377 37 H 6.541038 5.591900 7.645924 6.848161 7.787933 38 H 6.965594 5.254141 7.809381 6.323624 7.537074 39 H 8.870159 7.072745 9.756065 8.149014 9.442419 40 H 11.179347 10.263176 12.416467 11.595524 12.615825 41 H 11.280766 9.549395 12.217305 10.632506 11.929676 42 H 9.188344 8.482228 10.289098 9.661919 10.512514 43 H 2.932051 4.329676 4.271318 5.333232 5.317429 44 H 9.627908 8.110067 10.316007 8.910195 9.992709 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271140 0.000000 34 H 9.969288 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102762 2.483430 4.864427 4.903142 1.774367 38 H 8.700179 4.050710 2.602132 3.472969 3.491865 39 H 10.592184 4.314122 4.552821 4.598602 3.559432 40 H 13.975276 4.506072 6.160858 4.660336 6.484495 41 H 13.077556 5.801477 6.627303 6.136239 5.586592 42 H 11.776158 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722177 5.433223 5.936488 44 H 10.955836 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867872 5.948283 7.113286 6.724864 46 H 4.608234 5.582588 4.415867 5.965828 3.871692 47 H 2.679506 8.980834 7.715773 9.136440 8.224861 48 H 2.681522 8.061401 6.627414 8.296554 6.131075 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993425 6.183435 6.090261 4.956631 0.000000 41 H 4.535133 6.302392 4.815645 2.503486 4.302640 42 H 6.467756 7.226497 4.536983 5.388227 4.703639 43 H 6.827654 5.588287 6.718536 8.400806 9.375077 44 H 7.335236 8.394377 3.709959 4.758053 7.205004 45 H 8.026156 6.748375 7.500517 9.376272 11.218923 46 H 5.569756 4.982415 4.337224 6.054038 9.507593 47 H 9.765323 8.558181 8.841844 10.813941 13.319400 48 H 7.888271 7.263605 6.398467 8.119459 11.935401 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666842 0.000000 44 H 5.920342 4.170250 9.359241 0.000000 45 H 11.718162 9.246029 2.271325 10.118292 0.000000 46 H 8.531359 7.927005 4.798474 7.359554 4.300287 47 H 13.268182 11.104830 4.721839 11.245052 2.456556 48 H 10.575615 10.055099 6.354237 8.860028 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564935547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1643 1445. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2509 995. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000249 -0.000000768 -0.000000682 2 9 0.000000120 -0.000000850 -0.000000225 3 9 -0.000000014 -0.000000101 -0.000000130 4 8 -0.000000080 0.000000381 0.000000150 5 7 -0.000000138 -0.000000398 0.000000761 6 7 0.000000030 0.000000042 -0.000000414 7 7 -0.000000250 -0.000000042 0.000001063 8 7 -0.000000300 -0.000000457 0.000001362 9 7 -0.000000068 0.000001225 0.000000081 10 6 -0.000000020 -0.000000071 0.000000007 11 6 0.000000138 -0.000000124 -0.000000425 12 6 -0.000000035 -0.000000418 0.000000351 13 6 -0.000000049 -0.000000090 -0.000000078 14 6 0.000000152 0.000000239 -0.000000775 15 6 0.000000005 -0.000000284 -0.000000369 16 6 0.000000157 -0.000000434 -0.000000197 17 6 0.000000015 0.000000295 0.000000135 18 6 0.000000212 -0.000000170 -0.000000251 19 6 0.000000106 -0.000000490 -0.000000102 20 6 0.000000022 0.000000325 -0.000000012 21 6 -0.000000105 -0.000000732 0.000000976 22 6 0.000000131 -0.000000585 -0.000000475 23 6 0.000000017 -0.000000082 -0.000000115 24 6 0.000000018 0.000000151 -0.000000345 25 6 -0.000000328 -0.000000055 0.000001335 26 6 0.000000142 -0.000000018 -0.000000307 27 6 0.000000050 0.000000614 -0.000000173 28 6 0.000000079 0.000000303 -0.000000362 29 6 0.000000024 0.000000849 0.000000057 30 6 -0.000000007 0.000000716 -0.000000124 31 6 -0.000000374 0.000000874 0.000000161 32 1 0.000000200 -0.000000441 -0.000000603 33 1 -0.000000078 -0.000000401 0.000000374 34 1 0.000000031 -0.000000755 0.000000202 35 1 0.000000107 0.000000544 -0.000000671 36 1 0.000000174 0.000000309 -0.000000800 37 1 0.000000246 0.000000164 -0.000001108 38 1 -0.000000133 0.000000333 0.000000450 39 1 -0.000000108 0.000000600 0.000000139 40 1 0.000000116 -0.000000790 -0.000000247 41 1 -0.000000085 0.000000605 0.000000071 42 1 -0.000000124 -0.000001012 0.000000903 43 1 0.000000199 -0.000000801 -0.000000547 44 1 -0.000000395 0.000000171 0.000001597 45 1 0.000000133 -0.000000370 -0.000000427 46 1 -0.000000054 0.000000703 -0.000000078 47 1 0.000000016 0.000000115 -0.000000272 48 1 -0.000000148 0.000001179 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001597 RMS 0.000000467 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 0.000000032 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 42 DE= 1.14D-11 DEPred=-1.39D-11 R=-8.18D-01 Trust test=-8.18D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00100 0.00241 0.00295 0.00454 0.00584 Eigenvalues --- 0.00667 0.00954 0.01232 0.01398 0.01457 Eigenvalues --- 0.01746 0.01854 0.01927 0.01996 0.02018 Eigenvalues --- 0.02082 0.02091 0.02109 0.02122 0.02130 Eigenvalues --- 0.02137 0.02149 0.02162 0.02176 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02249 0.02383 Eigenvalues --- 0.02443 0.02489 0.02707 0.02865 0.03806 Eigenvalues --- 0.04749 0.04879 0.05189 0.05528 0.05611 Eigenvalues --- 0.05624 0.05823 0.05958 0.06407 0.07201 Eigenvalues --- 0.07811 0.08084 0.08242 0.09428 0.12408 Eigenvalues --- 0.14395 0.15165 0.15440 0.15980 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16032 0.16095 0.16105 0.16440 0.17345 Eigenvalues --- 0.17981 0.18705 0.20143 0.21221 0.21949 Eigenvalues --- 0.22437 0.22708 0.23073 0.23960 0.24108 Eigenvalues --- 0.24192 0.24448 0.24764 0.24989 0.25017 Eigenvalues --- 0.25188 0.25616 0.25762 0.25966 0.26510 Eigenvalues --- 0.26972 0.27282 0.28234 0.29192 0.30729 Eigenvalues --- 0.31555 0.31822 0.33034 0.34213 0.34428 Eigenvalues --- 0.34537 0.34647 0.34688 0.34843 0.35167 Eigenvalues --- 0.35256 0.35430 0.35470 0.35527 0.35542 Eigenvalues --- 0.35628 0.35679 0.35708 0.35953 0.36110 Eigenvalues --- 0.36150 0.40651 0.41132 0.41290 0.41929 Eigenvalues --- 0.42500 0.42699 0.43948 0.44470 0.45412 Eigenvalues --- 0.45606 0.46149 0.46699 0.46912 0.47135 Eigenvalues --- 0.47277 0.48022 0.48736 0.49376 0.50854 Eigenvalues --- 0.51606 0.53075 0.53594 0.54749 0.59453 Eigenvalues --- 0.62828 0.63875 1.25477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.18336866D-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: 0.63141 0.36859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 -0.00000 0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 -0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 -0.00000 0.00000 2.45321 R11 2.61599 0.00000 -0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 0.00000 2.50838 R13 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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=-3.532165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801146 2.573669 2 9 0 -3.571808 -1.088429 1.762076 3 9 0 -7.055755 -1.114356 -1.388147 4 8 0 -0.881492 0.248941 -1.298831 5 7 0 -2.097697 2.061159 0.693427 6 7 0 1.545451 -1.031312 0.247033 7 7 0 -1.780922 2.763222 -0.430097 8 7 0 -3.429271 3.811263 0.714020 9 7 0 8.644191 1.043175 -1.642078 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252276 12 6 0 -1.417775 0.807716 0.993749 13 6 0 -3.056456 -0.467854 -0.479198 14 6 0 -0.813845 -2.555118 -0.943451 15 6 0 0.473756 -1.417738 0.869466 16 6 0 -3.985248 -0.883652 0.479318 17 6 0 -3.549057 -0.283563 -1.777166 18 6 0 2.657255 -1.002420 1.071297 19 6 0 -5.327664 -1.107731 0.209041 20 6 0 -4.888878 -0.495674 -2.100925 21 6 0 -3.082339 2.703244 1.354394 22 6 0 2.414601 -1.387438 2.368538 23 6 0 -5.757330 -0.904318 -1.097020 24 6 0 3.950185 -0.573005 0.507602 25 6 0 -2.610171 3.797927 -0.369609 26 6 0 5.138495 -0.616829 1.258698 27 6 0 4.007937 -0.103715 -0.816651 28 6 0 6.344642 -0.202542 0.711591 29 6 0 5.210075 0.312428 -1.373788 30 6 0 6.390328 0.267280 -0.612926 31 6 0 7.633469 0.695270 -1.181393 32 1 0 -1.542248 -2.027667 1.017401 33 1 0 -0.355615 1.018412 1.134290 34 1 0 -1.835898 0.425659 1.924257 35 1 0 -0.157222 -2.147937 -1.712953 36 1 0 -1.803880 -2.721145 -1.375105 37 1 0 -0.415027 -3.519414 -0.617068 38 1 0 -1.049491 1.210157 -1.366282 39 1 0 -2.849502 0.027227 -2.543517 40 1 0 -6.008121 -1.427820 0.988360 41 1 0 -5.258936 -0.349818 -3.109120 42 1 0 -3.501925 2.336904 2.280666 43 1 0 3.102667 -1.446905 3.198622 44 1 0 -2.616100 4.564910 -1.131415 45 1 0 5.127384 -0.983391 2.279599 46 1 0 3.094382 -0.069960 -1.398039 47 1 0 7.254723 -0.241963 1.300118 48 1 0 5.242799 0.674058 -2.395810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676224 4.288999 6.323613 0.000000 5 N 5.154890 3.637984 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755652 3.149412 4.799497 7 N 6.022560 4.779970 6.616444 2.808074 1.362184 8 N 7.241518 5.012556 6.467783 4.820050 2.199176 9 N 9.388878 12.859341 15.849534 9.564897 11.039883 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392176 2.404639 3.867677 12 C 3.742963 2.970784 6.415186 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267839 10.020177 4.439160 5.669027 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039661 3.844811 6.154969 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195341 5.921119 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643282 11.181129 5.223400 6.599260 25 C 7.163518 5.417131 6.703071 4.055501 2.099770 26 C 4.730119 8.737573 12.488117 6.597784 7.736513 27 C 4.997735 8.066724 11.124446 4.925788 6.651750 28 C 6.107512 10.011209 13.594519 7.514164 8.740582 29 C 6.318623 9.429609 12.348543 6.092360 7.793265 30 C 6.798876 10.330670 13.539093 7.304120 8.773319 31 C 8.227312 11.721938 14.801716 8.527460 10.003809 32 H 2.781434 2.357079 6.084370 3.314283 4.139080 33 H 3.353848 3.895741 7.470158 2.605516 2.077627 34 H 3.475207 2.309145 6.371073 3.366068 2.063575 35 H 4.395667 4.985759 6.983090 2.537930 5.222317 36 H 4.792827 3.953889 5.492189 3.110952 5.218772 37 H 3.807223 4.640612 7.104797 3.857835 5.974242 38 H 5.275998 4.629493 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896138 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501419 42 H 5.941741 3.465072 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243116 6.754724 44 H 8.099241 6.422298 7.213218 4.654512 3.141266 45 H 4.460954 8.715206 12.723930 7.101436 7.999189 46 H 4.925315 7.447262 10.203732 3.989877 5.989456 47 H 6.807331 10.869392 14.586899 8.555321 9.650917 48 H 7.140769 9.904125 12.468691 6.236268 8.083955 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635339 12.608806 0.000000 10 C 3.240263 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566555 2.446062 3.625694 10.404142 1.555421 13 C 4.692807 3.474082 4.457982 11.854983 1.542536 14 C 3.050493 5.429871 7.079439 10.143482 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357267 4.733541 12.950510 2.585603 17 C 5.532677 3.771445 4.794575 12.265960 2.559821 18 C 1.384325 6.010961 7.768203 6.884059 4.467457 19 C 6.873645 5.288870 5.296734 14.257130 3.879799 20 C 6.870255 4.803276 5.348277 13.628006 3.857593 21 C 6.048934 2.209455 1.325951 12.216635 3.628888 22 C 2.320137 6.531673 7.994671 7.797481 4.856443 23 C 7.426521 5.450455 5.562052 14.542820 4.347263 24 C 2.461847 6.697408 8.586081 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656264 4.163058 26 C 3.755693 7.883851 9.659777 4.843554 6.864719 27 C 2.838256 6.471448 8.542955 4.846807 5.615127 28 C 4.892332 8.724907 10.565984 3.518451 7.959425 29 C 4.226366 7.467997 9.551916 3.521238 6.906407 30 C 5.089077 8.545904 10.523551 2.596356 7.985697 31 C 6.487330 9.668072 11.648443 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933027 2.742840 4.174207 9.418351 2.165306 34 H 4.045907 3.318163 3.932662 11.087485 2.198709 35 H 2.826214 5.329315 7.218626 9.362322 2.845344 36 H 4.087160 5.565235 7.048311 11.108715 2.785481 37 H 3.283411 6.432118 8.037181 10.194963 3.518417 38 H 3.789550 1.955363 4.093502 9.699042 1.947386 39 H 5.312559 3.618573 5.026589 11.573665 2.720136 40 H 7.600212 6.119319 5.845829 15.090237 4.741281 41 H 7.617603 5.381892 5.939585 14.049540 4.727916 42 H 6.399730 3.239110 2.152532 12.829255 4.032850 43 H 3.362963 7.398798 8.745730 7.767970 5.879041 44 H 7.108890 2.106050 2.152872 11.809214 5.000803 45 H 4.118722 8.312897 9.932577 5.643975 7.164561 46 H 2.455534 5.721225 7.879260 5.665598 4.826098 47 H 5.858997 9.678205 11.442022 3.498388 8.941534 48 H 4.854204 7.586916 9.732313 3.503401 7.224487 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457999 4.424019 2.457947 4.878292 5.847115 20 C 4.761919 4.829533 2.447150 4.710302 6.199296 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563966 7.076571 5.360066 3.595841 25 C 5.686742 3.495985 4.290462 6.627009 6.184583 26 C 6.194403 6.714477 8.378526 6.636021 4.748973 27 C 5.233979 5.791943 7.081816 5.410641 4.130385 28 C 7.386265 7.832966 9.479927 7.714772 5.997410 29 C 6.598500 7.055419 8.351327 6.685478 5.518911 30 C 7.568435 7.989990 9.476288 7.744371 6.327921 31 C 8.945428 9.309613 10.775919 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656859 4.977994 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968837 5.511730 7.240145 5.807234 3.512405 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384030 6.906560 8.651704 6.939494 4.881944 46 H 4.577295 5.181749 6.231805 4.653697 3.718301 47 H 8.327266 8.741161 10.466012 8.688272 6.895608 48 H 7.057961 7.474639 8.593893 7.015687 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800898 4.352644 6.837765 4.569119 5.043401 22 C 6.691863 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216259 25 C 4.952645 4.418290 7.270853 5.637826 5.159939 26 C 9.160858 9.208751 2.518006 10.530112 10.575914 27 C 8.135038 7.619914 2.489249 9.445292 8.997572 28 C 10.354926 10.202243 3.790253 11.718134 11.583961 29 C 9.456140 8.788647 3.771493 10.750170 10.157294 30 C 10.496200 10.022488 4.287724 11.826987 11.402488 31 C 11.842531 11.241083 5.720094 13.159601 12.612417 32 H 2.750737 3.857302 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628376 5.486150 5.771442 34 H 2.902042 4.139860 4.791176 4.181589 5.135332 35 H 4.588928 3.870989 4.121351 5.613338 5.026835 36 H 3.402005 3.024748 5.370346 4.186846 3.872564 37 H 4.571191 4.651742 4.315640 5.534680 5.600016 38 H 4.050795 2.940724 4.957545 5.114392 4.265026 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830638 7.109793 4.414800 5.398655 43 H 7.612516 8.387923 2.218439 8.951152 9.636121 44 H 5.844300 4.979467 7.978431 6.428705 5.631605 45 H 9.289296 9.603527 2.749890 10.658832 10.943142 46 H 7.369378 6.657676 2.675478 8.636581 8.025442 47 H 11.288154 11.233569 4.665551 12.659244 12.613425 48 H 9.790285 8.865467 4.638582 11.031533 10.203241 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804310 2.546449 9.844817 0.000000 25 C 2.096058 7.722292 5.704809 7.931760 0.000000 26 C 8.866462 3.040589 11.151280 1.406465 9.065499 27 C 7.928712 3.785775 9.802041 1.406135 7.695584 28 C 9.885584 4.426587 12.256480 2.431518 9.867189 29 C 9.051139 4.970838 11.038163 2.431243 8.620518 30 C 9.976758 5.237712 12.213623 2.813531 9.671280 31 C 11.193333 6.646523 13.486263 4.245916 10.733947 32 H 4.986678 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871121 6.152573 4.633062 3.882066 34 H 2.658149 4.642353 5.125874 6.040115 4.151326 35 H 6.441963 4.883769 5.769504 4.927684 6.570755 36 H 6.205531 5.795620 4.359812 6.424045 6.645256 37 H 7.051432 4.633137 5.967352 5.385284 7.643518 38 H 3.709967 5.718069 5.167906 5.629198 3.182080 39 H 4.733813 7.337598 3.378697 7.476988 4.359052 40 H 5.075418 8.535149 2.164661 10.006483 6.379543 41 H 5.829385 9.484965 2.145790 9.896384 5.632466 42 H 1.080850 6.991690 5.196261 8.194221 3.154959 43 H 7.673279 1.079819 9.861363 2.953570 8.536805 44 H 3.140449 8.543305 6.307215 8.497096 1.081039 45 H 9.046924 2.744149 11.396701 2.166607 9.473598 46 H 7.308791 4.047834 8.896043 2.148702 6.968511 47 H 10.748583 5.087279 13.247585 3.414328 10.790033 48 H 9.353585 5.911640 11.188430 3.414062 8.690983 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733650 4.909779 6.823698 6.145387 7.008902 34 H 7.083213 6.476358 8.293758 7.780466 8.610062 35 H 6.262556 4.725542 7.206747 5.914077 7.064965 36 H 7.717618 6.398439 8.780437 7.641867 8.755378 37 H 6.541031 5.591908 7.645920 6.848168 7.787934 38 H 6.965599 5.254135 7.809384 6.323618 7.537073 39 H 8.870160 7.072742 9.756065 8.149012 9.442418 40 H 11.179349 10.263174 12.416468 11.595522 12.615824 41 H 11.280767 9.549394 12.217306 10.632504 11.929675 42 H 9.188352 8.482218 10.289104 9.661909 10.512511 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627918 8.110056 10.316015 8.910183 9.992707 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271140 0.000000 34 H 9.969286 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102764 2.483430 4.864427 4.903142 1.774367 38 H 8.700178 4.050710 2.602132 3.472969 3.491864 39 H 10.592183 4.314121 4.552822 4.598602 3.559431 40 H 13.975275 4.506072 6.160858 4.660336 6.484496 41 H 13.077555 5.801476 6.627303 6.136240 5.586591 42 H 11.776154 4.948297 3.598870 2.560377 6.873851 43 H 6.655945 5.164324 4.722178 5.433224 5.936488 44 H 10.955833 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948296 7.113296 6.724857 46 H 4.608234 5.582590 4.415849 5.965815 3.871703 47 H 2.679506 8.980833 7.715781 9.136446 8.224856 48 H 2.681522 8.061402 6.627400 8.296543 6.131083 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164185 4.713443 2.454637 0.000000 40 H 4.993426 6.183435 6.090260 4.956631 0.000000 41 H 4.535131 6.302390 4.815645 2.503486 4.302640 42 H 6.467756 7.226497 4.536983 5.388228 4.703639 43 H 6.827654 5.588287 6.718537 8.400806 9.375077 44 H 7.335235 8.394377 3.709959 4.758053 7.205002 45 H 8.026149 6.748363 7.500525 9.376273 11.218925 46 H 5.569765 4.982429 4.337210 6.054034 9.507589 47 H 9.765318 8.558174 8.841850 10.813942 13.319402 48 H 7.888278 7.263616 6.398457 8.119455 11.935397 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666843 0.000000 44 H 5.920342 4.170250 9.359243 0.000000 45 H 11.718163 9.246044 2.271327 10.118310 0.000000 46 H 8.531357 7.926987 4.798472 7.359532 4.300287 47 H 13.268183 11.104841 4.721840 11.245066 2.456556 48 H 10.575613 10.055083 6.354236 8.860007 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565501482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3496 3254. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3349 3014. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000148 -0.000000701 -0.000000481 2 9 0.000000133 -0.000000858 -0.000000199 3 9 0.000000069 -0.000000085 -0.000000116 4 8 -0.000000065 0.000000339 0.000000123 5 7 -0.000000166 -0.000000377 0.000000768 6 7 0.000000101 0.000000105 -0.000000275 7 7 -0.000000224 0.000000036 0.000000932 8 7 -0.000000269 -0.000000529 0.000001380 9 7 -0.000000165 0.000001191 0.000000126 10 6 0.000000052 -0.000000077 0.000000010 11 6 0.000000098 -0.000000152 -0.000000462 12 6 -0.000000016 -0.000000454 0.000000332 13 6 0.000000055 -0.000000078 -0.000000005 14 6 0.000000160 0.000000228 -0.000000789 15 6 0.000000259 -0.000000316 -0.000000541 16 6 0.000000018 -0.000000478 -0.000000100 17 6 -0.000000081 0.000000311 -0.000000022 18 6 0.000000028 -0.000000097 -0.000000439 19 6 0.000000050 -0.000000474 -0.000000228 20 6 -0.000000074 0.000000297 0.000000037 21 6 -0.000000206 -0.000000642 0.000001027 22 6 0.000000201 -0.000000670 -0.000000549 23 6 0.000000054 -0.000000085 -0.000000063 24 6 0.000000056 0.000000134 -0.000000230 25 6 -0.000000292 -0.000000102 0.000001368 26 6 0.000000067 -0.000000013 -0.000000342 27 6 -0.000000068 0.000000563 -0.000000113 28 6 -0.000000008 0.000000238 -0.000000185 29 6 -0.000000096 0.000000843 -0.000000043 30 6 -0.000000037 0.000000685 -0.000000050 31 6 -0.000000002 0.000001005 -0.000000018 32 1 0.000000168 -0.000000450 -0.000000564 33 1 -0.000000045 -0.000000400 0.000000373 34 1 0.000000003 -0.000000782 0.000000241 35 1 0.000000108 0.000000553 -0.000000664 36 1 0.000000151 0.000000305 -0.000000809 37 1 0.000000245 0.000000164 -0.000001101 38 1 -0.000000144 0.000000385 0.000000462 39 1 -0.000000067 0.000000618 0.000000119 40 1 0.000000148 -0.000000783 -0.000000257 41 1 -0.000000066 0.000000611 0.000000082 42 1 -0.000000122 -0.000001016 0.000000903 43 1 0.000000211 -0.000000820 -0.000000525 44 1 -0.000000393 0.000000162 0.000001605 45 1 0.000000133 -0.000000341 -0.000000442 46 1 -0.000000037 0.000000684 -0.000000083 47 1 0.000000055 0.000000143 -0.000000260 48 1 -0.000000129 0.000001183 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001605 RMS 0.000000465 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 0.000000021 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 43 DE= -5.32D-11 DEPred=-3.53D-12 R= 1.51D+01 Trust test= 1.51D+01 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00099 0.00240 0.00307 0.00472 0.00572 Eigenvalues --- 0.00669 0.00952 0.01217 0.01399 0.01456 Eigenvalues --- 0.01746 0.01848 0.01924 0.01996 0.02018 Eigenvalues --- 0.02082 0.02090 0.02109 0.02122 0.02130 Eigenvalues --- 0.02137 0.02148 0.02162 0.02177 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02250 0.02381 Eigenvalues --- 0.02440 0.02475 0.02706 0.02870 0.03806 Eigenvalues --- 0.04747 0.04867 0.05189 0.05528 0.05614 Eigenvalues --- 0.05621 0.05821 0.05935 0.06411 0.07176 Eigenvalues --- 0.07796 0.08085 0.08246 0.09417 0.12385 Eigenvalues --- 0.14336 0.15077 0.15425 0.15980 0.16000 Eigenvalues --- 0.16003 0.16004 0.16005 0.16007 0.16011 Eigenvalues --- 0.16027 0.16090 0.16108 0.16448 0.17357 Eigenvalues --- 0.18000 0.18689 0.19951 0.20890 0.21948 Eigenvalues --- 0.22434 0.22704 0.23064 0.23921 0.24110 Eigenvalues --- 0.24183 0.24450 0.24749 0.24962 0.25003 Eigenvalues --- 0.25174 0.25626 0.25767 0.25949 0.26518 Eigenvalues --- 0.26988 0.27307 0.28171 0.29137 0.30726 Eigenvalues --- 0.31530 0.31824 0.32857 0.34233 0.34427 Eigenvalues --- 0.34538 0.34651 0.34689 0.34836 0.35171 Eigenvalues --- 0.35265 0.35431 0.35476 0.35516 0.35540 Eigenvalues --- 0.35628 0.35693 0.35707 0.35950 0.36102 Eigenvalues --- 0.36131 0.40768 0.41043 0.41340 0.41923 Eigenvalues --- 0.42555 0.42722 0.44032 0.44374 0.45379 Eigenvalues --- 0.45607 0.46145 0.46565 0.46938 0.47145 Eigenvalues --- 0.47199 0.48034 0.48696 0.49459 0.50842 Eigenvalues --- 0.51613 0.53094 0.53532 0.54760 0.59455 Eigenvalues --- 0.62805 0.63820 1.25496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.15111609D-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= 9.86062535D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 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1.87876 A3 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 -0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 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2.10526 A59 2.25020 -0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 -0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 -0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 -0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 0.00000 0.00000 0.00001 0.00001 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 -0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 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0.00000 0.00000 0.00000 3.13882 D30 -0.90671 -0.00000 0.00000 0.00000 0.00000 -0.90671 D31 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D32 -2.97089 -0.00000 0.00000 0.00000 0.00000 -2.97088 D33 -2.97440 -0.00000 0.00000 -0.00000 -0.00000 -2.97440 D34 -0.80319 0.00000 0.00000 0.00000 0.00000 -0.80319 D35 1.24461 -0.00000 0.00000 -0.00000 -0.00000 1.24461 D36 1.18753 -0.00000 0.00000 0.00000 0.00000 1.18753 D37 -2.92445 0.00000 0.00000 0.00000 0.00000 -2.92445 D38 -0.87665 -0.00000 0.00000 0.00000 0.00000 -0.87665 D39 1.15717 0.00000 0.00000 -0.00000 -0.00000 1.15717 D40 -0.92874 -0.00000 0.00000 -0.00000 -0.00000 -0.92874 D41 -3.02844 -0.00000 0.00000 -0.00000 -0.00000 -3.02844 D42 -3.07933 -0.00000 0.00000 -0.00000 -0.00000 -3.07933 D43 1.11795 -0.00000 0.00000 -0.00000 -0.00000 1.11795 D44 -0.98175 -0.00000 0.00000 -0.00000 -0.00000 -0.98176 D45 -0.97061 0.00000 0.00000 -0.00000 -0.00000 -0.97061 D46 -3.05652 0.00000 0.00000 -0.00000 -0.00000 -3.05652 D47 1.12697 0.00000 0.00000 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0.00000 -2.13186 D66 0.97406 0.00000 0.00000 0.00000 0.00000 0.97407 D67 -0.07107 -0.00000 0.00000 -0.00000 -0.00000 -0.07107 D68 3.03486 0.00000 0.00000 0.00000 0.00000 3.03486 D69 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D70 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D71 3.13616 -0.00000 0.00000 0.00000 0.00000 3.13616 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D74 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D75 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00426 D76 -3.12930 -0.00000 0.00000 -0.00000 -0.00000 -3.12930 D77 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D78 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D79 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D80 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D81 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D82 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D83 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00825 0.00000 0.00000 0.00000 0.00000 -0.00825 D85 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D86 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13631 D87 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D88 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D89 -3.05552 -0.00000 0.00000 -0.00004 -0.00004 -3.05556 D90 0.08706 -0.00000 0.00000 -0.00004 -0.00004 0.08702 D91 0.09069 -0.00000 0.00000 -0.00004 -0.00004 0.09065 D92 -3.04992 -0.00000 0.00000 -0.00004 -0.00004 -3.04996 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 -0.00001 -0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.241099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801156 2.573662 2 9 0 -3.571807 -1.088437 1.762074 3 9 0 -7.055757 -1.114348 -1.388146 4 8 0 -0.881494 0.248944 -1.298832 5 7 0 -2.097695 2.061156 0.693434 6 7 0 1.545450 -1.031312 0.247029 7 7 0 -1.780920 2.763223 -0.430088 8 7 0 -3.429267 3.811262 0.714035 9 7 0 8.644192 1.043172 -1.642079 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588492 0.252270 12 6 0 -1.417774 0.807711 0.993751 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813846 -2.555116 -0.943460 15 6 0 0.473756 -1.417742 0.869460 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549059 -0.283556 -1.777165 18 6 0 2.657254 -1.002422 1.071294 19 6 0 -5.327665 -1.107730 0.209039 20 6 0 -4.888881 -0.495664 -2.100924 21 6 0 -3.082335 2.703240 1.354404 22 6 0 2.414600 -1.387448 2.368533 23 6 0 -5.757332 -0.904312 -1.097020 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610167 3.797929 -0.369594 26 6 0 5.138486 -0.616786 1.258712 27 6 0 4.007945 -0.103756 -0.816667 28 6 0 6.344634 -0.202499 0.711606 29 6 0 5.210083 0.312386 -1.373803 30 6 0 6.390328 0.267279 -0.612927 31 6 0 7.633470 0.695269 -1.181393 32 1 0 -1.542248 -2.027671 1.017394 33 1 0 -0.355614 1.018406 1.134293 34 1 0 -1.835897 0.425651 1.924258 35 1 0 -0.157223 -2.147933 -1.712962 36 1 0 -1.803881 -2.721142 -1.375114 37 1 0 -0.415028 -3.519413 -0.617080 38 1 0 -1.049491 1.210160 -1.366278 39 1 0 -2.849505 0.027238 -2.543516 40 1 0 -6.008121 -1.427823 0.988358 41 1 0 -5.258940 -0.349803 -3.109118 42 1 0 -3.501921 2.336897 2.280675 43 1 0 3.102666 -1.446923 3.198616 44 1 0 -2.616096 4.564914 -1.131398 45 1 0 5.127368 -0.983309 2.279627 46 1 0 3.094396 -0.070032 -1.398066 47 1 0 7.254707 -0.241886 1.300145 48 1 0 5.242814 0.673982 -2.395837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676224 4.289000 6.323612 0.000000 5 N 5.154889 3.637985 6.244932 2.955061 0.000000 6 N 2.575969 5.337129 8.755653 3.149412 4.799494 7 N 6.022559 4.779972 6.616444 2.808075 1.362184 8 N 7.241516 5.012559 6.467784 4.820051 2.199176 9 N 9.388879 12.859341 15.849536 9.564899 11.039884 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392177 2.404640 3.867677 12 C 3.742962 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132482 6.421450 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761931 3.702430 18 C 2.554503 6.267837 10.020178 4.439160 5.669024 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039660 3.844814 6.154969 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195342 5.921118 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643280 11.181130 5.223400 6.599256 25 C 7.163516 5.417133 6.703072 4.055501 2.099770 26 C 4.730119 8.737565 12.488114 6.597778 7.736487 27 C 4.997736 8.066730 11.124450 4.925798 6.651773 28 C 6.107512 10.011202 13.594517 7.514158 8.740560 29 C 6.318624 9.429615 12.348547 6.092369 7.793285 30 C 6.798877 10.330670 13.539094 7.304122 8.773318 31 C 8.227312 11.721938 14.801718 8.527461 10.003809 32 H 2.781433 2.357078 6.084371 3.314283 4.139080 33 H 3.353847 3.895741 7.470158 2.605517 2.077627 34 H 3.475206 2.309145 6.371072 3.366068 2.063576 35 H 4.395667 4.985758 6.983092 2.537930 5.222318 36 H 4.792827 3.953888 5.492191 3.110952 5.218773 37 H 3.807224 4.640611 7.104799 3.857835 5.974243 38 H 5.275997 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774690 5.501417 42 H 5.941739 3.465075 6.164502 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243118 6.754725 44 H 8.099239 6.422300 7.213219 4.654512 3.141266 45 H 4.460954 8.715192 12.723926 7.101425 7.999145 46 H 4.925316 7.447274 10.203740 3.989898 5.989503 47 H 6.807331 10.869381 14.586895 8.555312 9.650883 48 H 7.140770 9.904135 12.468698 6.236283 8.083992 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633109 10.635340 12.608806 0.000000 10 C 3.240263 3.009955 4.531472 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566553 2.446062 3.625694 10.404143 1.555421 13 C 4.692807 3.474083 4.457983 11.854985 1.542537 14 C 3.050495 5.429872 7.079441 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733544 12.950511 2.585603 17 C 5.532678 3.771444 4.794576 12.265962 2.559821 18 C 1.384325 6.010958 7.768199 6.884059 4.467456 19 C 6.873645 5.288871 5.296737 14.257131 3.879800 20 C 6.870256 4.803275 5.348277 13.628008 3.857593 21 C 6.048931 2.209455 1.325951 12.216635 3.628888 22 C 2.320136 6.531672 7.994669 7.797482 4.856443 23 C 7.426521 5.450455 5.562053 14.542822 4.347263 24 C 2.461847 6.697404 8.586076 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656264 4.163059 26 C 3.755695 7.883824 9.659745 4.843554 6.864711 27 C 2.838254 6.471473 8.542981 4.846807 5.615136 28 C 4.892333 8.724884 10.565955 3.518451 7.959419 29 C 4.226365 7.468021 9.551941 3.521238 6.906414 30 C 5.089077 8.545903 10.523549 2.596356 7.985697 31 C 6.487330 9.668073 11.648442 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933023 2.742840 4.174207 9.418352 2.165306 34 H 4.045905 3.318163 3.932661 11.087486 2.198709 35 H 2.826217 5.329316 7.218627 9.362322 2.845344 36 H 4.087162 5.565236 7.048313 11.108715 2.785481 37 H 3.283414 6.432118 8.037182 10.194963 3.518417 38 H 3.789549 1.955363 4.093503 9.699043 1.947386 39 H 5.312560 3.618572 5.026589 11.573667 2.720136 40 H 7.600212 6.119320 5.845832 15.090238 4.741281 41 H 7.617605 5.381891 5.939584 14.049543 4.727916 42 H 6.399727 3.239110 2.152532 12.829255 4.032851 43 H 3.362963 7.398799 8.745730 7.767973 5.879042 44 H 7.108887 2.106050 2.152872 11.809215 5.000804 45 H 4.118725 8.312852 9.932522 5.643974 7.164548 46 H 2.455531 5.721278 7.879313 5.665598 4.826115 47 H 5.858999 9.678169 11.441977 3.498389 8.941524 48 H 4.854201 7.586958 9.732359 3.503402 7.224499 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947126 18 C 3.693103 4.459646 5.944433 4.303328 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663141 6.170619 5.464746 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563963 7.076570 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714457 8.378520 6.636034 4.748974 27 C 5.233977 5.791960 7.081823 5.410629 4.130384 28 C 7.386267 7.832950 9.479922 7.714783 5.997410 29 C 6.598499 7.055434 8.351334 6.685468 5.518910 30 C 7.568435 7.989990 9.476289 7.744372 6.327921 31 C 8.945428 9.309614 10.775920 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587046 34 H 2.781358 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414087 7.059276 42 H 5.129774 2.887603 3.960046 6.446130 5.647553 43 H 4.968836 5.511731 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346990 7.024443 45 H 6.384034 6.906527 8.651694 6.939517 4.881947 46 H 4.577291 5.181785 6.231819 4.653672 3.718299 47 H 8.327268 8.741136 10.466004 8.688288 6.895609 48 H 7.057958 7.474665 8.593904 7.015669 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800900 4.352644 6.837760 4.569121 5.043400 22 C 6.691861 7.346470 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216260 25 C 4.952647 4.418290 7.270849 5.637827 5.159939 26 C 9.160852 9.208748 2.518006 10.530107 10.575912 27 C 8.135044 7.619921 2.489249 9.445297 8.997578 28 C 10.354921 10.202240 3.790253 11.718130 11.583959 29 C 9.456146 8.788653 3.771493 10.750175 10.157299 30 C 10.496201 10.022489 4.287725 11.826988 11.402489 31 C 11.842532 11.241085 5.720094 13.159601 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628372 5.486150 5.771442 34 H 2.902041 4.139859 4.791173 4.181588 5.135330 35 H 4.588928 3.870992 4.121354 5.613339 5.026837 36 H 3.402005 3.024751 5.370348 4.186847 3.872567 37 H 4.571191 4.651744 4.315642 5.534681 5.600019 38 H 4.050796 2.940724 4.957543 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830638 7.109788 4.414802 5.398654 43 H 7.612516 8.387924 2.218439 8.951151 9.636121 44 H 5.844302 4.979468 7.978427 6.428707 5.631606 45 H 9.289286 9.603521 2.749891 10.658824 10.943138 46 H 7.369390 6.657688 2.675478 8.636591 8.025452 47 H 11.288146 11.233564 4.665551 12.659237 12.613422 48 H 9.790295 8.865476 4.638583 11.031541 10.203248 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116593 8.889541 0.000000 24 C 7.804305 2.546449 9.844818 0.000000 25 C 2.096058 7.722290 5.704810 7.931755 0.000000 26 C 8.866433 3.040588 11.151277 1.406466 9.065468 27 C 7.928736 3.785777 9.802046 1.406135 7.695611 28 C 9.885558 4.426587 12.256477 2.431518 9.867162 29 C 9.051161 4.970839 11.038168 2.431243 8.620543 30 C 9.976756 5.237713 12.213624 2.813532 9.671278 31 C 11.193333 6.646524 13.486265 4.245917 10.733947 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212806 3.871120 6.152573 4.633058 3.882065 34 H 2.658149 4.642352 5.125873 6.040113 4.151326 35 H 6.441964 4.883770 5.769505 4.927687 6.570756 36 H 6.205533 5.795621 4.359814 6.424047 6.645257 37 H 7.051432 4.633137 5.967353 5.385287 7.643519 38 H 3.709968 5.718069 5.167906 5.629196 3.182080 39 H 4.733813 7.337599 3.378697 7.476990 4.359051 40 H 5.075420 8.535148 2.164661 10.006482 6.379545 41 H 5.829384 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991687 5.196262 8.194217 3.154959 43 H 7.673279 1.079819 9.861363 2.953571 8.536806 44 H 3.140449 8.543304 6.307216 8.497091 1.081039 45 H 9.046874 2.744147 11.396696 2.166607 9.473546 46 H 7.308840 4.047836 8.896051 2.148702 6.968566 47 H 10.748543 5.087278 13.247580 3.414328 10.789990 48 H 9.353625 5.911642 11.188438 3.414062 8.691031 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535759 8.417274 33 H 5.733626 4.909800 6.823679 6.145405 7.008902 34 H 7.083194 6.476374 8.293743 7.780480 8.610062 35 H 6.262571 4.725529 7.206759 5.914066 7.064967 36 H 7.717630 6.398429 8.780447 7.641858 8.755378 37 H 6.541052 5.591890 7.645937 6.848152 7.787935 38 H 6.965584 5.254151 7.809372 6.323632 7.537073 39 H 8.870158 7.072749 9.756063 8.149018 9.442420 40 H 11.179343 10.263179 12.416463 11.595527 12.615824 41 H 11.280766 9.549399 12.217305 10.632509 11.929677 42 H 9.188323 8.482240 10.289079 9.661929 10.512509 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627886 8.110084 10.315986 8.910210 9.992705 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271139 0.000000 34 H 9.969286 2.631999 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102764 2.483430 4.864426 4.903142 1.774367 38 H 8.700178 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314122 4.552821 4.598601 3.559433 40 H 13.975276 4.506071 6.160858 4.660335 6.484496 41 H 13.077558 5.801477 6.627302 6.136239 5.586594 42 H 11.776153 4.948298 3.598869 2.560377 6.873852 43 H 6.655948 5.164323 4.722179 5.433224 5.936488 44 H 10.955832 7.016597 4.777118 5.203772 7.172628 45 H 4.590950 6.867875 5.948256 7.113264 6.724880 46 H 4.608234 5.582586 4.415892 5.965846 3.871674 47 H 2.679506 8.980835 7.715752 9.136422 8.224873 48 H 2.681522 8.061398 6.627431 8.296567 6.131062 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467758 7.226498 4.536984 5.388227 4.703641 43 H 6.827653 5.588285 6.718538 8.400807 9.375076 44 H 7.335237 8.394378 3.709959 4.758053 7.205005 45 H 8.026170 6.748399 7.500502 9.376269 11.218917 46 H 5.569742 4.982392 4.337246 6.054046 9.507598 47 H 9.765334 8.558199 8.841830 10.813938 13.319395 48 H 7.888260 7.263589 6.398483 8.119465 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920342 4.170250 9.359244 0.000000 45 H 11.718161 9.245994 2.271321 10.118257 0.000000 46 H 8.531365 7.927032 4.798476 7.359590 4.300288 47 H 13.268180 11.104802 4.721837 11.245021 2.456555 48 H 10.575620 10.055120 6.354240 8.860058 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564661103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1628 969. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000312 -0.000000821 -0.000000787 2 9 0.000000116 -0.000000844 -0.000000269 3 9 -0.000000067 -0.000000111 -0.000000140 4 8 -0.000000067 0.000000399 0.000000164 5 7 -0.000000092 -0.000000327 0.000000737 6 7 0.000000003 -0.000000003 -0.000000494 7 7 -0.000000321 -0.000000107 0.000001140 8 7 -0.000000361 -0.000000376 0.000001389 9 7 -0.000000166 0.000001193 0.000000125 10 6 -0.000000094 -0.000000087 0.000000039 11 6 0.000000164 -0.000000136 -0.000000448 12 6 -0.000000069 -0.000000374 0.000000358 13 6 -0.000000083 -0.000000089 -0.000000102 14 6 0.000000141 0.000000265 -0.000000752 15 6 -0.000000115 -0.000000235 -0.000000262 16 6 0.000000219 -0.000000427 -0.000000201 17 6 0.000000066 0.000000291 0.000000206 18 6 0.000000287 -0.000000226 -0.000000198 19 6 0.000000123 -0.000000493 -0.000000075 20 6 0.000000032 0.000000329 -0.000000031 21 6 -0.000000052 -0.000000885 0.000000963 22 6 0.000000100 -0.000000515 -0.000000407 23 6 0.000000038 -0.000000077 -0.000000114 24 6 0.000000034 0.000000138 -0.000000346 25 6 -0.000000245 -0.000000070 0.000001266 26 6 0.000000068 -0.000000032 -0.000000278 27 6 0.000000003 0.000000586 -0.000000120 28 6 0.000000063 0.000000226 -0.000000166 29 6 -0.000000153 0.000000866 -0.000000056 30 6 -0.000000118 0.000000678 -0.000000074 31 6 0.000000066 0.000001026 -0.000000040 32 1 0.000000207 -0.000000443 -0.000000626 33 1 -0.000000087 -0.000000399 0.000000372 34 1 0.000000049 -0.000000748 0.000000185 35 1 0.000000111 0.000000540 -0.000000677 36 1 0.000000183 0.000000316 -0.000000795 37 1 0.000000248 0.000000172 -0.000001112 38 1 -0.000000124 0.000000320 0.000000455 39 1 -0.000000128 0.000000591 0.000000138 40 1 0.000000105 -0.000000793 -0.000000245 41 1 -0.000000090 0.000000607 0.000000060 42 1 -0.000000128 -0.000001001 0.000000905 43 1 0.000000188 -0.000000782 -0.000000562 44 1 -0.000000405 0.000000197 0.000001586 45 1 0.000000142 -0.000000377 -0.000000448 46 1 -0.000000063 0.000000716 -0.000000094 47 1 0.000000080 0.000000117 -0.000000264 48 1 -0.000000123 0.000001206 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001586 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000045 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 44 DE= 7.87D-11 DEPred=-4.24D-12 R=-1.85D+01 Trust test=-1.85D+01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00109 0.00241 0.00292 0.00452 0.00583 Eigenvalues --- 0.00672 0.00954 0.01225 0.01407 0.01456 Eigenvalues --- 0.01747 0.01850 0.01928 0.01996 0.02018 Eigenvalues --- 0.02082 0.02091 0.02109 0.02122 0.02130 Eigenvalues --- 0.02138 0.02149 0.02162 0.02178 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02250 0.02389 Eigenvalues --- 0.02441 0.02477 0.02703 0.02867 0.03807 Eigenvalues --- 0.04744 0.04874 0.05190 0.05528 0.05611 Eigenvalues --- 0.05625 0.05826 0.05949 0.06406 0.07193 Eigenvalues --- 0.07793 0.08083 0.08244 0.09424 0.12370 Eigenvalues --- 0.14361 0.15155 0.15370 0.15980 0.15999 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16010 Eigenvalues --- 0.16027 0.16099 0.16107 0.16433 0.17350 Eigenvalues --- 0.17974 0.18676 0.20173 0.21152 0.21947 Eigenvalues --- 0.22437 0.22711 0.23042 0.23968 0.24095 Eigenvalues --- 0.24194 0.24454 0.24771 0.24992 0.25021 Eigenvalues --- 0.25197 0.25632 0.25765 0.25962 0.26489 Eigenvalues --- 0.26990 0.27297 0.28239 0.29161 0.30741 Eigenvalues --- 0.31547 0.31829 0.33022 0.34175 0.34427 Eigenvalues --- 0.34536 0.34648 0.34696 0.34841 0.35167 Eigenvalues --- 0.35252 0.35432 0.35486 0.35520 0.35538 Eigenvalues --- 0.35628 0.35679 0.35710 0.35947 0.36103 Eigenvalues --- 0.36154 0.40848 0.41114 0.41375 0.41934 Eigenvalues --- 0.42479 0.42712 0.43921 0.44528 0.45384 Eigenvalues --- 0.45635 0.46130 0.46660 0.46847 0.47138 Eigenvalues --- 0.47210 0.48025 0.48828 0.49404 0.50795 Eigenvalues --- 0.51610 0.53076 0.53592 0.54766 0.59482 Eigenvalues --- 0.62657 0.63867 1.25561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.63323964D-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= 1.08887724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90972 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62651 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92919 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10746 A38 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 -0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 0.00000 0.00000 0.00000 1.99792 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 -0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 -0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09955 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 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D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.099553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801134 2.573678 2 9 0 -3.571811 -1.088412 1.762080 3 9 0 -7.055750 -1.114367 -1.388151 4 8 0 -0.881488 0.248938 -1.298830 5 7 0 -2.097697 2.061163 0.693421 6 7 0 1.545450 -1.031311 0.247037 7 7 0 -1.780927 2.763221 -0.430107 8 7 0 -3.429279 3.811261 0.714006 9 7 0 8.644188 1.043179 -1.642079 10 6 0 -1.567083 -0.226783 -0.158138 11 6 0 -0.895876 -1.588487 0.252285 12 6 0 -1.417773 0.807722 0.993747 13 6 0 -3.056454 -0.467853 -0.479198 14 6 0 -0.813846 -2.555121 -0.943437 15 6 0 0.473756 -1.417733 0.869474 16 6 0 -3.985248 -0.883644 0.479320 17 6 0 -3.549052 -0.283574 -1.777168 18 6 0 2.657255 -1.002419 1.071300 19 6 0 -5.327663 -1.107726 0.209040 20 6 0 -4.888871 -0.495688 -2.100930 21 6 0 -3.082342 2.703246 1.354385 22 6 0 2.414602 -1.387430 2.368544 23 6 0 -5.757326 -0.904325 -1.097024 24 6 0 3.950185 -0.573006 0.507603 25 6 0 -2.610180 3.797923 -0.369623 26 6 0 5.138505 -0.616881 1.258680 27 6 0 4.007926 -0.103667 -0.816634 28 6 0 6.344652 -0.202592 0.711573 29 6 0 5.210064 0.312478 -1.373771 30 6 0 6.390326 0.267281 -0.612927 31 6 0 7.633466 0.695274 -1.181393 32 1 0 -1.542251 -2.027658 1.017411 33 1 0 -0.355613 1.018419 1.134284 34 1 0 -1.835892 0.425669 1.924258 35 1 0 -0.157222 -2.147944 -1.712942 36 1 0 -1.803880 -2.721151 -1.375090 37 1 0 -0.415027 -3.519415 -0.617048 38 1 0 -1.049494 1.210152 -1.366288 39 1 0 -2.849495 0.027210 -2.543521 40 1 0 -6.008123 -1.427810 0.988359 41 1 0 -5.258926 -0.349842 -3.109127 42 1 0 -3.501925 2.336908 2.280659 43 1 0 3.102668 -1.446889 3.198628 44 1 0 -2.616112 4.564902 -1.131433 45 1 0 5.127402 -0.983487 2.279565 46 1 0 3.094364 -0.069875 -1.398007 47 1 0 7.254740 -0.242053 1.300085 48 1 0 5.242780 0.674147 -2.395779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456580 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676222 4.288999 6.323613 0.000000 5 N 5.154889 3.637976 6.244936 2.955061 0.000000 6 N 2.575969 5.337132 8.755648 3.149408 4.799497 7 N 6.022562 4.779961 6.616441 2.808076 1.362183 8 N 7.241518 5.012541 6.467779 4.820051 2.199177 9 N 9.388877 12.859339 15.849528 9.564891 11.039880 10 C 3.913957 2.906643 5.694401 1.413339 2.498280 11 C 2.854687 3.112906 6.392173 2.404640 3.867676 12 C 3.742963 2.970781 6.415190 2.419866 1.457260 13 C 5.059764 2.382019 4.151933 2.432295 2.947910 14 C 3.923027 4.132485 6.421442 2.827300 5.063364 15 C 1.768804 4.155937 7.866535 3.052216 4.329675 16 C 5.260100 1.363207 3.601203 3.752051 3.504365 17 C 6.303253 3.629677 3.624705 2.761932 3.702436 18 C 2.554502 6.267841 10.020174 4.439156 5.669029 19 C 6.559981 2.344210 2.353157 4.886991 4.550732 20 C 7.441397 4.124174 2.363510 4.154149 4.704948 21 C 6.039660 3.844797 6.154969 4.231659 1.348581 22 C 1.725638 6.024480 10.191903 5.195338 5.921121 23 C 7.526505 3.603448 1.347137 5.014433 5.039116 24 C 4.000753 7.643284 11.181125 5.223395 6.599261 25 C 7.163519 5.417117 6.703065 4.055502 2.099770 26 C 4.730118 8.737583 12.488117 6.597789 7.736540 27 C 4.997734 8.066716 11.124436 4.925771 6.651721 28 C 6.107511 10.011217 13.594519 7.514166 8.740605 29 C 6.318621 9.429601 12.348533 6.092344 7.793237 30 C 6.798875 10.330670 13.539087 7.304114 8.773317 31 C 8.227310 11.721937 14.801710 8.527453 10.003805 32 H 2.781436 2.357081 6.084366 3.314283 4.139076 33 H 3.353850 3.895741 7.470161 2.605512 2.077627 34 H 3.475204 2.309146 6.371081 3.366068 2.063575 35 H 4.395666 4.985760 6.983084 2.537931 5.222318 36 H 4.792826 3.953890 5.492182 3.110956 5.218773 37 H 3.807221 4.640616 7.104791 3.857836 5.974241 38 H 5.276001 4.629489 6.440417 0.978115 2.462793 39 H 6.519093 4.506057 4.508953 2.339117 3.896146 40 H 6.953449 2.578652 2.616022 5.858762 5.248938 41 H 8.398244 5.207735 2.602851 4.774691 5.501426 42 H 5.941737 3.465057 6.164506 4.902963 2.137105 43 H 2.458085 6.836728 11.150900 6.243113 6.754723 44 H 8.099243 6.422284 7.213209 4.654513 3.141266 45 H 4.460954 8.715223 12.723933 7.101446 7.999238 46 H 4.925313 7.447245 10.203719 3.989847 5.989398 47 H 6.807332 10.869405 14.586901 8.555328 9.650954 48 H 7.140768 9.904111 12.468678 6.236246 8.083908 6 7 8 9 10 6 N 0.000000 7 N 5.091344 0.000000 8 N 6.958196 2.263724 0.000000 9 N 7.633109 10.635339 12.608807 0.000000 10 C 3.240262 3.009954 4.531469 10.396391 0.000000 11 C 2.504105 4.492920 5.982357 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404137 1.555422 13 C 4.692805 3.474078 4.457976 11.854979 1.542536 14 C 3.050491 5.429872 7.079437 10.143484 2.570062 15 C 1.298183 4.924722 6.526885 8.894940 2.576698 16 C 5.537543 4.357260 4.733530 12.950507 2.585603 17 C 5.532672 3.771445 4.794577 12.265954 2.559821 18 C 1.384324 6.010967 7.768209 6.884059 4.467456 19 C 6.873643 5.288864 5.296724 14.257127 3.879799 20 C 6.870249 4.803276 5.348278 13.627999 3.857593 21 C 6.048934 2.209455 1.325951 12.216633 3.628885 22 C 2.320137 6.531678 7.994675 7.797480 4.856443 23 C 7.426517 5.450452 5.562048 14.542815 4.347264 24 C 2.461847 6.697414 8.586087 5.409884 5.568064 25 C 6.400862 1.327376 1.358438 11.656267 4.163056 26 C 3.755691 7.883884 9.659816 4.843554 6.864726 27 C 2.838258 6.471420 8.542924 4.846807 5.615114 28 C 4.892331 8.724936 10.566019 3.518450 7.959430 29 C 4.226368 7.467971 9.551887 3.521239 6.906395 30 C 5.089077 8.545906 10.523554 2.596356 7.985693 31 C 6.487330 9.668073 11.648444 1.163971 9.303083 32 H 3.334678 5.010469 6.143770 10.966607 2.150740 33 H 2.933026 2.742840 4.174209 9.418345 2.165305 34 H 4.045903 3.318163 3.932661 11.087477 2.198710 35 H 2.826213 5.329318 7.218626 9.362324 2.845344 36 H 4.087158 5.565236 7.048308 11.108717 2.785483 37 H 3.283409 6.432118 8.037178 10.194966 3.518417 38 H 3.789553 1.955365 4.093503 9.699042 1.947385 39 H 5.312553 3.618579 5.026596 11.573657 2.720136 40 H 7.600212 6.119311 5.845816 15.090235 4.741282 41 H 7.617596 5.381895 5.939590 14.049531 4.727915 42 H 6.399727 3.239109 2.152532 12.829251 4.032847 43 H 3.362963 7.398800 8.745731 7.767968 5.879040 44 H 7.108895 2.106050 2.152873 11.809219 5.000801 45 H 4.118718 8.312951 9.932642 5.643975 7.164575 46 H 2.455538 5.721164 7.879196 5.665599 4.826074 47 H 5.858996 9.678249 11.442076 3.498387 8.941544 48 H 4.854206 7.586867 9.732259 3.503402 7.224469 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545965 0.000000 14 C 1.539760 3.927611 3.098628 0.000000 15 C 1.511943 2.923350 3.896610 2.497642 0.000000 16 C 3.176881 3.117257 1.397962 3.856925 4.507792 17 C 3.586198 3.662138 1.400478 3.651901 4.947122 18 C 3.693101 4.459649 5.944432 4.303323 2.231790 19 C 4.457997 4.424020 2.457946 4.878289 5.847114 20 C 4.761915 4.829538 2.447150 4.710296 6.199293 21 C 4.941076 2.548306 3.663137 6.170615 5.464746 22 C 3.934240 4.625565 6.236001 4.770282 2.452552 23 C 5.091405 5.112157 2.804804 5.214088 6.554165 24 C 4.957892 5.563966 7.076569 5.360064 3.595842 25 C 5.686740 3.495985 4.290456 6.627009 6.184585 26 C 6.194401 6.714496 8.378531 6.636005 4.748971 27 C 5.233980 5.791918 7.081805 5.410655 4.130386 28 C 7.386263 7.832981 9.479930 7.714760 5.997409 29 C 6.598501 7.055397 8.351317 6.685491 5.518912 30 C 7.568435 7.989986 9.476284 7.744371 6.327921 31 C 8.945428 9.309608 10.775915 9.054213 7.741596 32 H 1.093659 2.838210 2.639250 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158977 2.587048 34 H 2.781357 1.089329 2.839851 4.260676 3.137702 35 H 2.172721 4.201323 3.570766 1.090451 2.756849 36 H 2.180768 4.267718 2.729269 1.092730 3.453200 37 H 2.171506 4.724858 4.038337 1.093366 2.723371 38 H 3.236627 2.422261 2.762339 3.796263 3.771566 39 H 3.774074 3.895035 2.132920 3.656852 4.977991 40 H 5.167465 5.105776 3.433306 5.655368 6.482977 41 H 5.645312 5.738292 3.432396 5.414076 7.059271 42 H 5.129768 2.887601 3.960043 6.446124 5.647549 43 H 4.968837 5.511728 7.240145 5.807233 3.512404 44 H 6.537437 4.479822 5.093912 7.346988 7.024446 45 H 6.384024 6.906596 8.651713 6.939467 4.881941 46 H 4.577298 5.181703 6.231786 4.653728 3.718304 47 H 8.327263 8.741187 10.466019 8.688253 6.895607 48 H 7.057964 7.474603 8.593877 7.015710 6.146661 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866494 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201453 2.429627 0.000000 21 C 3.800889 4.352647 6.837767 4.569113 5.043405 22 C 6.691865 7.346468 1.374756 8.042659 8.608840 23 C 2.371823 2.392573 8.690018 1.389887 1.388893 24 C 7.941562 7.844903 1.474387 9.298039 9.216254 25 C 4.952634 4.418290 7.270860 5.637815 5.159938 26 C 9.160865 9.208752 2.518006 10.530116 10.575913 27 C 8.135029 7.619902 2.489249 9.445283 8.997561 28 C 10.354931 10.202243 3.790253 11.718137 11.583959 29 C 9.456131 8.788635 3.771493 10.750161 10.157282 30 C 10.496198 10.022481 4.287724 11.826984 11.402481 31 C 11.842529 11.241076 5.720093 13.159597 12.612410 32 H 2.750736 3.857299 4.323178 3.978578 4.823987 33 H 4.149829 4.513291 3.628378 5.486151 5.771444 34 H 2.902047 4.139866 4.791173 4.181595 5.135340 35 H 4.588927 3.870983 4.121348 5.613335 5.026827 36 H 3.402004 3.024743 5.370343 4.186843 3.872557 37 H 4.571192 4.651737 4.315635 5.534678 5.600010 38 H 4.050790 2.940719 4.957549 5.114386 4.265021 39 H 3.355168 1.083172 6.667185 3.873756 2.151364 40 H 2.155750 3.873557 8.676209 1.082967 3.415447 41 H 3.845016 2.168451 8.975954 3.404313 1.083824 42 H 3.721609 4.830642 7.109793 4.414796 5.398661 43 H 7.612519 8.387921 2.218439 8.951153 9.636119 44 H 5.844289 4.979465 7.978439 6.428693 5.631601 45 H 9.289308 9.603531 2.749889 10.658841 10.943144 46 H 7.369361 6.657657 2.675478 8.636566 8.025426 47 H 11.288163 11.233571 4.665551 12.659251 12.613426 48 H 9.790271 8.865451 4.638583 11.031520 10.203226 21 22 23 24 25 21 C 0.000000 22 C 6.926655 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804313 2.546449 9.844814 0.000000 25 C 2.096058 7.722297 5.704803 7.931767 0.000000 26 C 8.866495 3.040590 11.151282 1.406465 9.065538 27 C 7.928682 3.785773 9.802032 1.406135 7.695554 28 C 9.885612 4.426588 12.256480 2.431518 9.867224 29 C 9.051111 4.970836 11.038154 2.431243 8.620490 30 C 9.976757 5.237711 12.213618 2.813531 9.671284 31 C 11.193332 6.646521 13.486258 4.245916 10.733951 32 H 4.986671 4.229910 4.847636 5.704627 6.082905 33 H 3.212809 3.871124 6.152576 4.633061 3.882068 34 H 2.658148 4.642351 5.125882 6.040112 4.151326 35 H 6.441962 4.883768 5.769498 4.927682 6.570757 36 H 6.205528 5.795619 4.359806 6.424043 6.645254 37 H 7.051428 4.633133 5.967347 5.385281 7.643517 38 H 3.709968 5.718073 5.167901 5.629202 3.182081 39 H 4.733820 7.337595 3.378697 7.476982 4.359057 40 H 5.075410 8.535153 2.164661 10.006484 6.379531 41 H 5.829392 9.484962 2.145790 9.896377 5.632468 42 H 1.080850 6.991689 5.196264 8.194222 3.154959 43 H 7.673279 1.079819 9.861363 2.953569 8.536808 44 H 3.140449 8.543312 6.307206 8.497105 1.081040 45 H 9.046981 2.744152 11.396706 2.166606 9.473661 46 H 7.308732 4.047831 8.896028 2.148702 6.968447 47 H 10.748628 5.087281 13.247588 3.414329 10.790087 48 H 9.353536 5.911638 11.188417 3.414062 8.690930 26 27 28 29 30 26 C 0.000000 27 C 2.418372 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832349 6.153855 8.101088 7.535764 8.417275 33 H 5.733673 4.909749 6.823716 6.145360 7.008898 34 H 7.083228 6.476334 8.293770 7.780443 8.610056 35 H 6.262541 4.725558 7.206735 5.914091 7.064965 36 H 7.717603 6.398452 8.780425 7.641879 8.755377 37 H 6.541007 5.591930 7.645901 6.848188 7.787934 38 H 6.965618 5.254117 7.809401 6.323602 7.537074 39 H 8.870159 7.072729 9.756064 8.148999 9.442411 40 H 11.179355 10.263167 12.416473 11.595515 12.615823 41 H 11.280764 9.549382 12.217301 10.632492 11.929666 42 H 9.188381 8.482187 10.289129 9.661880 10.512508 43 H 2.932054 4.329672 4.271320 5.333228 5.317427 44 H 9.627960 8.110026 10.316054 8.910155 9.992714 45 H 1.084772 3.407896 2.133095 3.877270 3.394983 46 H 3.396427 1.083390 3.877153 2.150108 3.404907 47 H 2.149573 3.878330 1.084511 3.411409 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820534 0.000000 33 H 8.324192 3.271140 0.000000 34 H 9.969278 2.631997 1.779505 0.000000 35 H 8.310311 3.063919 4.262853 4.761369 0.000000 36 H 10.038575 2.504684 4.730626 4.559516 1.776005 37 H 9.102765 2.483431 4.864426 4.903140 1.774367 38 H 8.700178 4.050709 2.602133 3.472971 3.491866 39 H 10.592175 4.314117 4.552823 4.598609 3.559423 40 H 13.975273 4.506071 6.160860 4.660343 6.484494 41 H 13.077546 5.801471 6.627305 6.136248 5.586582 42 H 11.776150 4.948288 3.598871 2.560376 6.873848 43 H 6.655943 5.164326 4.722178 5.433219 5.936487 44 H 10.955838 7.016592 4.777120 5.203772 7.172629 45 H 4.590951 6.867867 5.948340 7.113327 6.724829 46 H 4.608234 5.582594 4.415792 5.965772 3.871740 47 H 2.679506 8.980832 7.715811 9.136467 8.224837 48 H 2.681522 8.061406 6.627358 8.296509 6.131109 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830395 0.000000 39 H 3.164179 4.713436 2.454635 0.000000 40 H 4.993423 6.183435 6.090255 4.956631 0.000000 41 H 4.535123 6.302382 4.815640 2.503485 4.302640 42 H 6.467751 7.226490 4.536983 5.388235 4.703633 43 H 6.827653 5.588285 6.718539 8.400802 9.375082 44 H 7.335234 8.394376 3.709959 4.758057 7.204988 45 H 8.026123 6.748320 7.500556 9.376276 11.218937 46 H 5.569792 4.982474 4.337169 6.054014 9.507576 47 H 9.765300 8.558144 8.841875 10.813943 13.319411 48 H 7.888300 7.263651 6.398427 8.119438 11.935386 41 42 43 44 45 41 H 0.000000 42 H 6.273394 0.000000 43 H 10.531265 7.666840 0.000000 44 H 5.920342 4.170251 9.359247 0.000000 45 H 11.718162 9.246097 2.271336 10.118376 0.000000 46 H 8.531341 7.926930 4.798468 7.359467 4.300287 47 H 13.268181 11.104882 4.721843 11.245124 2.456557 48 H 10.575597 10.055034 6.354232 8.859951 4.961845 46 47 48 46 H 0.000000 47 H 4.961661 0.000000 48 H 2.482903 4.306602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6569770087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1643 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1643 1445. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000106 -0.000000817 -0.000000281 2 9 0.000000112 -0.000000852 -0.000000090 3 9 -0.000000112 -0.000000093 -0.000000195 4 8 -0.000000191 0.000000259 0.000000030 5 7 -0.000000658 -0.000000123 0.000000851 6 7 -0.000000174 -0.000000223 0.000000125 7 7 -0.000000031 0.000000167 0.000000660 8 7 -0.000000291 -0.000000758 0.000001389 9 7 -0.000000408 0.000001125 0.000000221 10 6 0.000000129 -0.000000205 0.000000201 11 6 0.000000129 -0.000000093 -0.000000508 12 6 0.000000076 -0.000000601 0.000000037 13 6 0.000000090 -0.000000081 -0.000000029 14 6 0.000000171 0.000000210 -0.000000814 15 6 0.000000597 0.000000022 -0.000001072 16 6 0.000000176 -0.000000463 -0.000000042 17 6 -0.000000178 0.000000392 -0.000000149 18 6 0.000000149 0.000000126 -0.000000437 19 6 -0.000000427 -0.000000474 -0.000000581 20 6 -0.000000221 0.000000262 0.000000042 21 6 -0.000000018 -0.000000489 0.000001068 22 6 0.000000120 -0.000000742 -0.000000605 23 6 0.000000539 -0.000000075 0.000000283 24 6 0.000000093 0.000000101 -0.000000206 25 6 -0.000000169 -0.000000303 0.000001523 26 6 0.000000094 0.000000076 -0.000000546 27 6 -0.000000136 0.000000517 -0.000000044 28 6 -0.000000291 0.000000240 -0.000000292 29 6 0.000000053 0.000000787 0.000000106 30 6 -0.000000076 0.000000677 0.000000011 31 6 0.000000331 0.000001091 -0.000000174 32 1 0.000000232 -0.000000534 -0.000000466 33 1 -0.000000016 -0.000000316 0.000000401 34 1 -0.000000119 -0.000000823 0.000000308 35 1 0.000000081 0.000000562 -0.000000613 36 1 0.000000115 0.000000281 -0.000000855 37 1 0.000000243 0.000000114 -0.000001127 38 1 -0.000000047 0.000000529 0.000000462 39 1 0.000000012 0.000000634 0.000000123 40 1 0.000000264 -0.000000777 -0.000000219 41 1 -0.000000048 0.000000608 0.000000115 42 1 -0.000000205 -0.000000952 0.000000937 43 1 0.000000303 -0.000000816 -0.000000516 44 1 -0.000000433 0.000000167 0.000001631 45 1 0.000000126 -0.000000354 -0.000000341 46 1 -0.000000041 0.000000676 -0.000000112 47 1 0.000000077 0.000000153 -0.000000236 48 1 -0.000000131 0.000001187 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001631 RMS 0.000000493 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 0.000000088 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 45 DE= -2.32D-11 DEPred=-2.10D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00240 0.00308 0.00472 0.00565 Eigenvalues --- 0.00673 0.00954 0.01216 0.01411 0.01457 Eigenvalues --- 0.01746 0.01841 0.01925 0.01997 0.02018 Eigenvalues --- 0.02082 0.02090 0.02109 0.02122 0.02130 Eigenvalues --- 0.02139 0.02148 0.02162 0.02180 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02250 0.02378 Eigenvalues --- 0.02441 0.02471 0.02700 0.02871 0.03806 Eigenvalues --- 0.04738 0.04861 0.05191 0.05528 0.05615 Eigenvalues --- 0.05620 0.05823 0.05922 0.06410 0.07166 Eigenvalues --- 0.07796 0.08085 0.08262 0.09408 0.12356 Eigenvalues --- 0.14295 0.15025 0.15371 0.15981 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16019 0.16089 0.16107 0.16438 0.17367 Eigenvalues --- 0.18014 0.18656 0.19882 0.20749 0.21948 Eigenvalues --- 0.22435 0.22708 0.23050 0.23916 0.24097 Eigenvalues --- 0.24189 0.24451 0.24758 0.24952 0.25004 Eigenvalues --- 0.25176 0.25634 0.25767 0.25945 0.26515 Eigenvalues --- 0.27001 0.27298 0.28155 0.29118 0.30740 Eigenvalues --- 0.31521 0.31834 0.32778 0.34217 0.34426 Eigenvalues --- 0.34538 0.34649 0.34698 0.34836 0.35174 Eigenvalues --- 0.35271 0.35432 0.35484 0.35510 0.35538 Eigenvalues --- 0.35628 0.35704 0.35710 0.35947 0.36092 Eigenvalues --- 0.36119 0.40709 0.41012 0.41383 0.41934 Eigenvalues --- 0.42539 0.42754 0.44022 0.44383 0.45371 Eigenvalues --- 0.45655 0.46150 0.46521 0.46935 0.47148 Eigenvalues --- 0.47165 0.48016 0.48686 0.49509 0.50861 Eigenvalues --- 0.51623 0.53057 0.53498 0.54750 0.59451 Eigenvalues --- 0.62767 0.63786 1.25548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-8.43891614D-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: 0.43265 0.56735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 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R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R34 2.62651 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 -0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 -0.00000 0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 -0.00000 0.00000 -0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 -0.00000 0.00000 -0.00000 2.65501 R50 2.04961 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.895847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801149 2.573669 2 9 0 -3.571808 -1.088430 1.762077 3 9 0 -7.055756 -1.114355 -1.388145 4 8 0 -0.881493 0.248940 -1.298832 5 7 0 -2.097696 2.061159 0.693426 6 7 0 1.545450 -1.031312 0.247033 7 7 0 -1.780920 2.763221 -0.430098 8 7 0 -3.429269 3.811263 0.714019 9 7 0 8.644190 1.043178 -1.642078 10 6 0 -1.567085 -0.226786 -0.158140 11 6 0 -0.895876 -1.588490 0.252276 12 6 0 -1.417774 0.807715 0.993749 13 6 0 -3.056456 -0.467854 -0.479198 14 6 0 -0.813846 -2.555119 -0.943451 15 6 0 0.473756 -1.417739 0.869466 16 6 0 -3.985248 -0.883652 0.479319 17 6 0 -3.549058 -0.283563 -1.777165 18 6 0 2.657254 -1.002421 1.071297 19 6 0 -5.327664 -1.107730 0.209041 20 6 0 -4.888879 -0.495673 -2.100924 21 6 0 -3.082337 2.703245 1.354393 22 6 0 2.414601 -1.387441 2.368538 23 6 0 -5.757331 -0.904317 -1.097019 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610168 3.797927 -0.369609 26 6 0 5.138494 -0.616827 1.258698 27 6 0 4.007937 -0.103717 -0.816651 28 6 0 6.344641 -0.202539 0.711592 29 6 0 5.210075 0.312427 -1.373788 30 6 0 6.390327 0.267281 -0.612926 31 6 0 7.633468 0.695273 -1.181392 32 1 0 -1.542248 -2.027667 1.017401 33 1 0 -0.355615 1.018411 1.134290 34 1 0 -1.835898 0.425658 1.924256 35 1 0 -0.157222 -2.147938 -1.712954 36 1 0 -1.803880 -2.721146 -1.375105 37 1 0 -0.415027 -3.519415 -0.617068 38 1 0 -1.049491 1.210156 -1.366282 39 1 0 -2.849503 0.027228 -2.543517 40 1 0 -6.008121 -1.427820 0.988361 41 1 0 -5.258937 -0.349817 -3.109119 42 1 0 -3.501923 2.336905 2.280665 43 1 0 3.102667 -1.446909 3.198621 44 1 0 -2.616097 4.564910 -1.131415 45 1 0 5.127383 -0.983387 2.279600 46 1 0 3.094382 -0.069962 -1.398040 47 1 0 7.254721 -0.241958 1.300120 48 1 0 5.242799 0.674056 -2.395811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676224 4.288999 6.323613 0.000000 5 N 5.154891 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337129 8.755652 3.149411 4.799496 7 N 6.022561 4.779971 6.616445 2.808074 1.362184 8 N 7.241519 5.012558 6.467783 4.820050 2.199176 9 N 9.388879 12.859340 15.849534 9.564897 11.039881 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742964 2.970784 6.415186 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020177 4.439160 5.669026 19 C 6.559979 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039662 3.844813 6.154969 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195341 5.921120 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643281 11.181129 5.223399 6.599258 25 C 7.163518 5.417132 6.703072 4.055500 2.099770 26 C 4.730119 8.737572 12.488116 6.597784 7.736510 27 C 4.997735 8.066724 11.124446 4.925787 6.651749 28 C 6.107512 10.011208 13.594519 7.514163 8.740579 29 C 6.318623 9.429608 12.348543 6.092359 7.793263 30 C 6.798876 10.330669 13.539093 7.304120 8.773317 31 C 8.227312 11.721938 14.801716 8.527459 10.003807 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353849 3.895741 7.470158 2.605516 2.077626 34 H 3.475208 2.309145 6.371073 3.366068 2.063575 35 H 4.395667 4.985758 6.983091 2.537929 5.222317 36 H 4.792827 3.953889 5.492189 3.110952 5.218773 37 H 3.807223 4.640612 7.104798 3.857835 5.974242 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339116 3.896138 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941742 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243117 6.754726 44 H 8.099242 6.422299 7.213219 4.654512 3.141266 45 H 4.460954 8.715204 12.723930 7.101436 7.999186 46 H 4.925315 7.447261 10.203732 3.989877 5.989456 47 H 6.807332 10.869391 14.586899 8.555320 9.650914 48 H 7.140770 9.904125 12.468691 6.236268 8.083953 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635336 12.608802 0.000000 10 C 3.240263 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457982 11.854983 1.542536 14 C 3.050494 5.429871 7.079440 10.143483 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733543 12.950510 2.585603 17 C 5.532677 3.771445 4.794575 12.265960 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467457 19 C 6.873644 5.288871 5.296736 14.257130 3.879799 20 C 6.870255 4.803276 5.348277 13.628006 3.857593 21 C 6.048932 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531673 7.994671 7.797482 4.856444 23 C 7.426521 5.450455 5.562053 14.542820 4.347263 24 C 2.461847 6.697406 8.586078 5.409885 5.568065 25 C 6.400856 1.327376 1.358438 11.656260 4.163058 26 C 3.755693 7.883848 9.659773 4.843555 6.864718 27 C 2.838256 6.471447 8.542953 4.846807 5.615127 28 C 4.892332 8.724904 10.565980 3.518451 7.959424 29 C 4.226366 7.467995 9.551913 3.521239 6.906406 30 C 5.089077 8.545901 10.523548 2.596356 7.985696 31 C 6.487331 9.668070 11.648439 1.163970 9.303086 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933025 2.742839 4.174207 9.418350 2.165306 34 H 4.045906 3.318163 3.932661 11.087484 2.198709 35 H 2.826215 5.329315 7.218626 9.362323 2.845344 36 H 4.087161 5.565235 7.048312 11.108716 2.785481 37 H 3.283412 6.432118 8.037182 10.194965 3.518417 38 H 3.789549 1.955362 4.093502 9.699041 1.947386 39 H 5.312559 3.618573 5.026589 11.573665 2.720136 40 H 7.600212 6.119320 5.845831 15.090237 4.741281 41 H 7.617603 5.381892 5.939584 14.049541 4.727916 42 H 6.399729 3.239110 2.152532 12.829252 4.032850 43 H 3.362963 7.398799 8.745731 7.767971 5.879042 44 H 7.108888 2.106050 2.152872 11.809210 5.000804 45 H 4.118722 8.312893 9.932573 5.643975 7.164560 46 H 2.455534 5.721225 7.879259 5.665598 4.826098 47 H 5.858997 9.678201 11.442017 3.498389 8.941534 48 H 4.854203 7.586914 9.732311 3.503402 7.224487 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847114 20 C 4.761919 4.829533 2.447150 4.710303 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563965 7.076570 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627009 6.184583 26 C 6.194403 6.714475 8.378526 6.636022 4.748973 27 C 5.233979 5.791942 7.081816 5.410641 4.130385 28 C 7.386265 7.832964 9.479927 7.714774 5.997410 29 C 6.598500 7.055418 8.351327 6.685479 5.518911 30 C 7.568435 7.989989 9.476288 7.744372 6.327922 31 C 8.945428 9.309612 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482975 41 H 5.645316 5.738287 3.432396 5.414085 7.059276 42 H 5.129774 2.887603 3.960046 6.446129 5.647553 43 H 4.968837 5.511731 7.240145 5.807233 3.512405 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384030 6.906558 8.651703 6.939495 4.881944 46 H 4.577294 5.181749 6.231805 4.653697 3.718301 47 H 8.327266 8.741159 10.466011 8.688273 6.895608 48 H 7.057960 7.474638 8.593893 7.015687 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352644 6.837764 4.569120 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844908 1.474387 9.298040 9.216259 25 C 4.952646 4.418290 7.270852 5.637827 5.159939 26 C 9.160857 9.208751 2.518006 10.530111 10.575914 27 C 8.135038 7.619915 2.489249 9.445292 8.997573 28 C 10.354926 10.202243 3.790253 11.718133 11.583961 29 C 9.456140 8.788647 3.771493 10.750170 10.157294 30 C 10.496200 10.022488 4.287725 11.826987 11.402488 31 C 11.842531 11.241083 5.720094 13.159601 12.612417 32 H 2.750737 3.857303 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902042 4.139859 4.791176 4.181588 5.135331 35 H 4.588928 3.870990 4.121352 5.613338 5.026835 36 H 3.402005 3.024749 5.370346 4.186846 3.872565 37 H 4.571191 4.651743 4.315640 5.534680 5.600017 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830638 7.109792 4.414801 5.398654 43 H 7.612516 8.387924 2.218439 8.951152 9.636121 44 H 5.844302 4.979467 7.978430 6.428707 5.631606 45 H 9.289295 9.603527 2.749890 10.658832 10.943142 46 H 7.369378 6.657676 2.675478 8.636581 8.025443 47 H 11.288153 11.233569 4.665551 12.659243 12.613425 48 H 9.790285 8.865467 4.638583 11.031533 10.203241 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804308 2.546449 9.844817 0.000000 25 C 2.096058 7.722292 5.704810 7.931757 0.000000 26 C 8.866459 3.040589 11.151280 1.406465 9.065496 27 C 7.928710 3.785776 9.802041 1.406135 7.695582 28 C 9.885580 4.426587 12.256479 2.431518 9.867185 29 C 9.051137 4.970838 11.038163 2.431243 8.620515 30 C 9.976755 5.237712 12.213623 2.813532 9.671276 31 C 11.193330 6.646524 13.486263 4.245917 10.733944 32 H 4.986679 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871122 6.152573 4.633060 3.882066 34 H 2.658149 4.642354 5.125873 6.040114 4.151326 35 H 6.441963 4.883769 5.769504 4.927685 6.570755 36 H 6.205532 5.795620 4.359812 6.424046 6.645256 37 H 7.051432 4.633136 5.967352 5.385285 7.643518 38 H 3.709967 5.718069 5.167906 5.629197 3.182080 39 H 4.733813 7.337599 3.378697 7.476988 4.359051 40 H 5.075420 8.535149 2.164661 10.006482 6.379545 41 H 5.829384 9.484966 2.145790 9.896384 5.632466 42 H 1.080850 6.991690 5.196261 8.194220 3.154959 43 H 7.673280 1.079819 9.861363 2.953570 8.536806 44 H 3.140449 8.543306 6.307216 8.497093 1.081039 45 H 9.046920 2.744149 11.396701 2.166607 9.473593 46 H 7.308791 4.047834 8.896043 2.148702 6.968510 47 H 10.748579 5.087280 13.247584 3.414328 10.790029 48 H 9.353584 5.911640 11.188430 3.414062 8.690981 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733647 4.909778 6.823696 6.145386 7.008901 34 H 7.083211 6.476358 8.293757 7.780466 8.610061 35 H 6.262558 4.725542 7.206749 5.914077 7.064966 36 H 7.717619 6.398439 8.780438 7.641867 8.755378 37 H 6.541033 5.591908 7.645922 6.848169 7.787935 38 H 6.965597 5.254134 7.809383 6.323617 7.537072 39 H 8.870160 7.072743 9.756065 8.149012 9.442419 40 H 11.179348 10.263173 12.416467 11.595522 12.615824 41 H 11.280767 9.549394 12.217306 10.632505 11.929675 42 H 9.188349 8.482217 10.289101 9.661907 10.512509 43 H 2.932052 4.329676 4.271319 5.333231 5.317429 44 H 9.627914 8.110054 10.316011 8.910180 9.992703 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969285 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483430 4.864427 4.903142 1.774367 38 H 8.700176 4.050710 2.602132 3.472969 3.491864 39 H 10.592184 4.314121 4.552821 4.598602 3.559432 40 H 13.975275 4.506071 6.160858 4.660336 6.484496 41 H 13.077556 5.801476 6.627303 6.136239 5.586592 42 H 11.776152 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722179 5.433225 5.936487 44 H 10.955828 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948293 7.113294 6.724858 46 H 4.608234 5.582589 4.415849 5.965815 3.871703 47 H 2.679506 8.980833 7.715779 9.136444 8.224857 48 H 2.681522 8.061401 6.627399 8.296543 6.131083 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164185 4.713443 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535132 6.302391 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703640 43 H 6.827654 5.588286 6.718538 8.400807 9.375077 44 H 7.335236 8.394377 3.709958 4.758053 7.205004 45 H 8.026150 6.748365 7.500524 9.376274 11.218925 46 H 5.569764 4.982429 4.337210 6.054034 9.507589 47 H 9.765319 8.558176 8.841848 10.813942 13.319401 48 H 7.888278 7.263617 6.398456 8.119455 11.935397 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666844 0.000000 44 H 5.920342 4.170250 9.359244 0.000000 45 H 11.718163 9.246041 2.271327 10.118305 0.000000 46 H 8.531357 7.926987 4.798473 7.359531 4.300287 47 H 13.268183 11.104837 4.721840 11.245061 2.456556 48 H 10.575613 10.055081 6.354237 8.860005 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565446936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3431 3234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3462 3158. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000204 -0.000000745 -0.000000586 2 9 0.000000129 -0.000000860 -0.000000182 3 9 0.000000015 -0.000000097 -0.000000120 4 8 -0.000000071 0.000000376 0.000000137 5 7 -0.000000119 -0.000000455 0.000000787 6 7 0.000000150 0.000000081 -0.000000338 7 7 -0.000000222 -0.000000008 0.000000994 8 7 -0.000000239 -0.000000504 0.000001324 9 7 -0.000000055 0.000001231 0.000000074 10 6 0.000000003 -0.000000061 -0.000000017 11 6 0.000000116 -0.000000136 -0.000000443 12 6 -0.000000017 -0.000000427 0.000000348 13 6 -0.000000032 -0.000000080 -0.000000092 14 6 0.000000148 0.000000232 -0.000000791 15 6 0.000000083 -0.000000309 -0.000000416 16 6 0.000000128 -0.000000438 -0.000000195 17 6 -0.000000023 0.000000293 0.000000092 18 6 0.000000143 -0.000000151 -0.000000297 19 6 0.000000094 -0.000000492 -0.000000101 20 6 0.000000041 0.000000326 0.000000007 21 6 -0.000000177 -0.000000637 0.000000976 22 6 0.000000192 -0.000000584 -0.000000598 23 6 -0.000000004 -0.000000076 -0.000000157 24 6 -0.000000026 0.000000152 -0.000000353 25 6 -0.000000393 -0.000000024 0.000001398 26 6 0.000000028 -0.000000033 -0.000000329 27 6 0.000000024 0.000000580 -0.000000086 28 6 0.000000079 0.000000255 -0.000000219 29 6 -0.000000138 0.000000835 0.000000000 30 6 -0.000000051 0.000000708 -0.000000126 31 6 -0.000000210 0.000000929 0.000000091 32 1 0.000000184 -0.000000448 -0.000000585 33 1 -0.000000064 -0.000000403 0.000000373 34 1 0.000000018 -0.000000767 0.000000226 35 1 0.000000109 0.000000549 -0.000000668 36 1 0.000000170 0.000000310 -0.000000800 37 1 0.000000247 0.000000164 -0.000001102 38 1 -0.000000137 0.000000335 0.000000458 39 1 -0.000000107 0.000000601 0.000000147 40 1 0.000000112 -0.000000792 -0.000000241 41 1 -0.000000082 0.000000604 0.000000083 42 1 -0.000000120 -0.000001023 0.000000909 43 1 0.000000188 -0.000000810 -0.000000548 44 1 -0.000000386 0.000000147 0.000001609 45 1 0.000000146 -0.000000357 -0.000000431 46 1 -0.000000011 0.000000697 -0.000000067 47 1 0.000000057 0.000000129 -0.000000263 48 1 -0.000000123 0.000001182 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001609 RMS 0.000000465 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 0.000000019 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 46 DE= -4.55D-12 DEPred=-2.90D-11 R= 1.57D-01 Trust test= 1.57D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00100 0.00241 0.00292 0.00451 0.00583 Eigenvalues --- 0.00672 0.00955 0.01235 0.01409 0.01455 Eigenvalues --- 0.01747 0.01852 0.01927 0.01997 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02122 0.02130 Eigenvalues --- 0.02138 0.02149 0.02162 0.02179 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02250 0.02389 Eigenvalues --- 0.02442 0.02483 0.02708 0.02866 0.03807 Eigenvalues --- 0.04750 0.04883 0.05189 0.05528 0.05612 Eigenvalues --- 0.05622 0.05824 0.05948 0.06405 0.07197 Eigenvalues --- 0.07814 0.08085 0.08264 0.09424 0.12400 Eigenvalues --- 0.14370 0.15157 0.15442 0.15983 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16009 0.16011 Eigenvalues --- 0.16019 0.16099 0.16101 0.16435 0.17367 Eigenvalues --- 0.17993 0.18703 0.20064 0.21198 0.21951 Eigenvalues --- 0.22438 0.22711 0.23094 0.23983 0.24123 Eigenvalues --- 0.24197 0.24456 0.24770 0.24980 0.25020 Eigenvalues --- 0.25188 0.25619 0.25759 0.25971 0.26496 Eigenvalues --- 0.26981 0.27276 0.28198 0.29180 0.30756 Eigenvalues --- 0.31606 0.31835 0.33047 0.34205 0.34430 Eigenvalues --- 0.34536 0.34647 0.34696 0.34842 0.35171 Eigenvalues --- 0.35273 0.35432 0.35488 0.35528 0.35552 Eigenvalues --- 0.35626 0.35675 0.35713 0.35962 0.36115 Eigenvalues --- 0.36135 0.40704 0.41094 0.41396 0.41940 Eigenvalues --- 0.42430 0.42733 0.43921 0.44534 0.45386 Eigenvalues --- 0.45650 0.46140 0.46592 0.46942 0.47147 Eigenvalues --- 0.47220 0.47983 0.48788 0.49403 0.50881 Eigenvalues --- 0.51599 0.53024 0.53611 0.54736 0.59436 Eigenvalues --- 0.62770 0.63858 1.25494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.77519066D-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: 0.85044 0.14956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 -0.00000 0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 -0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 -0.00000 0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 -0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 -0.00000 0.00000 2.45321 R11 2.61599 -0.00000 -0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 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3.14112 D98 -0.00231 -0.00000 -0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01177 0.00000 0.00000 -0.00000 0.00000 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 -0.00000 0.00000 -3.13080 D105 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D111 3.13288 0.00000 -0.00000 0.00000 -0.00000 3.13288 D112 -0.00550 -0.00000 -0.00000 0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 -0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00275 -0.00000 -0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 -0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.069150D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801149 2.573670 2 9 0 -3.571808 -1.088427 1.762078 3 9 0 -7.055756 -1.114355 -1.388144 4 8 0 -0.881492 0.248938 -1.298833 5 7 0 -2.097695 2.061159 0.693424 6 7 0 1.545450 -1.031312 0.247034 7 7 0 -1.780920 2.763220 -0.430101 8 7 0 -3.429268 3.811264 0.714015 9 7 0 8.644188 1.043182 -1.642077 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588491 0.252277 12 6 0 -1.417773 0.807716 0.993748 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813846 -2.555120 -0.943449 15 6 0 0.473756 -1.417739 0.869467 16 6 0 -3.985248 -0.883650 0.479319 17 6 0 -3.549058 -0.283565 -1.777165 18 6 0 2.657254 -1.002421 1.071297 19 6 0 -5.327665 -1.107729 0.209042 20 6 0 -4.888879 -0.495675 -2.100924 21 6 0 -3.082336 2.703245 1.354391 22 6 0 2.414601 -1.387442 2.368538 23 6 0 -5.757330 -0.904318 -1.097018 24 6 0 3.950184 -0.573004 0.507603 25 6 0 -2.610168 3.797926 -0.369613 26 6 0 5.138495 -0.616836 1.258696 27 6 0 4.007934 -0.103707 -0.816648 28 6 0 6.344642 -0.202547 0.711590 29 6 0 5.210072 0.312438 -1.373784 30 6 0 6.390326 0.267283 -0.612925 31 6 0 7.633467 0.695276 -1.181391 32 1 0 -1.542249 -2.027667 1.017402 33 1 0 -0.355613 1.018411 1.134288 34 1 0 -1.835896 0.425660 1.924256 35 1 0 -0.157223 -2.147940 -1.712952 36 1 0 -1.803881 -2.721148 -1.375103 37 1 0 -0.415028 -3.519416 -0.617065 38 1 0 -1.049490 1.210154 -1.366284 39 1 0 -2.849502 0.027224 -2.543517 40 1 0 -6.008121 -1.427817 0.988362 41 1 0 -5.258937 -0.349821 -3.109120 42 1 0 -3.501922 2.336906 2.280663 43 1 0 3.102667 -1.446909 3.198621 44 1 0 -2.616097 4.564908 -1.131420 45 1 0 5.127386 -0.983404 2.279594 46 1 0 3.094378 -0.069946 -1.398034 47 1 0 7.254724 -0.241973 1.300115 48 1 0 5.242795 0.674074 -2.395804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676225 4.288999 6.323613 0.000000 5 N 5.154891 3.637984 6.244933 2.955060 0.000000 6 N 2.575969 5.337129 8.755652 3.149411 4.799494 7 N 6.022562 4.779970 6.616444 2.808074 1.362184 8 N 7.241519 5.012556 6.467782 4.820050 2.199176 9 N 9.388878 12.859339 15.849533 9.564896 11.039877 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392176 2.404640 3.867677 12 C 3.742965 2.970784 6.415186 2.419867 1.457260 13 C 5.059764 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260098 1.363208 3.601203 3.752050 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020177 4.439160 5.669026 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039663 3.844811 6.154969 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195342 5.921121 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000753 7.643280 11.181129 5.223399 6.599257 25 C 7.163519 5.417130 6.703071 4.055501 2.099770 26 C 4.730118 8.737573 12.488117 6.597785 7.736513 27 C 4.997735 8.066721 11.124444 4.925784 6.651742 28 C 6.107512 10.011209 13.594519 7.514164 8.740581 29 C 6.318622 9.429606 12.348542 6.092356 7.793256 30 C 6.798876 10.330668 13.539092 7.304119 8.773314 31 C 8.227312 11.721937 14.801716 8.527458 10.003803 32 H 2.781433 2.357080 6.084370 3.314283 4.139080 33 H 3.353850 3.895741 7.470158 2.605516 2.077627 34 H 3.475209 2.309145 6.371074 3.366068 2.063575 35 H 4.395666 4.985759 6.983091 2.537929 5.222317 36 H 4.792827 3.953890 5.492189 3.110952 5.218773 37 H 3.807222 4.640613 7.104798 3.857835 5.974242 38 H 5.275999 4.629493 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896139 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501419 42 H 5.941743 3.465072 6.164502 4.902964 2.137105 43 H 2.458085 6.836724 11.150900 6.243117 6.754726 44 H 8.099243 6.422298 7.213218 4.654512 3.141266 45 H 4.460954 8.715207 12.723930 7.101438 7.999193 46 H 4.925314 7.447258 10.203731 3.989872 5.989443 47 H 6.807331 10.869392 14.586899 8.555322 9.650918 48 H 7.140769 9.904121 12.468689 6.236263 8.083942 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958191 2.263724 0.000000 9 N 7.633109 10.635332 12.608798 0.000000 10 C 3.240262 3.009955 4.531471 10.396393 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404138 1.555421 13 C 4.692807 3.474082 4.457981 11.854982 1.542536 14 C 3.050495 5.429871 7.079439 10.143484 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733541 12.950509 2.585603 17 C 5.532677 3.771445 4.794575 12.265959 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467456 19 C 6.873644 5.288870 5.296734 14.257129 3.879799 20 C 6.870254 4.803276 5.348277 13.628005 3.857593 21 C 6.048931 2.209455 1.325951 12.216628 3.628887 22 C 2.320137 6.531674 7.994672 7.797481 4.856444 23 C 7.426520 5.450455 5.562052 14.542819 4.347263 24 C 2.461847 6.697405 8.586077 5.409885 5.568064 25 C 6.400856 1.327376 1.358438 11.656256 4.163058 26 C 3.755693 7.883852 9.659778 4.843555 6.864719 27 C 2.838256 6.471439 8.542945 4.846807 5.615124 28 C 4.892332 8.724906 10.565983 3.518451 7.959425 29 C 4.226366 7.467988 9.551905 3.521239 6.906403 30 C 5.089077 8.545899 10.523545 2.596356 7.985695 31 C 6.487330 9.668066 11.648436 1.163970 9.303085 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933024 2.742839 4.174207 9.418346 2.165306 34 H 4.045904 3.318163 3.932662 11.087481 2.198709 35 H 2.826216 5.329315 7.218626 9.362325 2.845344 36 H 4.087161 5.565236 7.048311 11.108717 2.785481 37 H 3.283413 6.432118 8.037181 10.194967 3.518417 38 H 3.789548 1.955363 4.093502 9.699039 1.947386 39 H 5.312558 3.618574 5.026590 11.573664 2.720136 40 H 7.600212 6.119319 5.845829 15.090236 4.741281 41 H 7.617603 5.381893 5.939585 14.049540 4.727916 42 H 6.399727 3.239110 2.152532 12.829248 4.032850 43 H 3.362963 7.398800 8.745732 7.767970 5.879042 44 H 7.108888 2.106050 2.152872 11.809206 5.000803 45 H 4.118721 8.312901 9.932583 5.643975 7.164562 46 H 2.455535 5.721211 7.879245 5.665598 4.826093 47 H 5.858997 9.678207 11.442024 3.498389 8.941535 48 H 4.854204 7.586902 9.732297 3.503402 7.224483 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586201 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459648 5.944433 4.303326 2.231790 19 C 4.457999 4.424019 2.457947 4.878292 5.847114 20 C 4.761919 4.829533 2.447150 4.710303 6.199296 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625566 6.236001 4.770283 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563964 7.076570 5.360067 3.595841 25 C 5.686742 3.495985 4.290462 6.627009 6.184583 26 C 6.194403 6.714477 8.378526 6.636020 4.748972 27 C 5.233979 5.791936 7.081814 5.410644 4.130385 28 C 7.386265 7.832965 9.479927 7.714772 5.997410 29 C 6.598500 7.055412 8.351325 6.685482 5.518911 30 C 7.568435 7.989986 9.476287 7.744373 6.327921 31 C 8.945428 9.309609 10.775918 9.054214 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656859 4.977994 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968837 5.511732 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384029 6.906563 8.651705 6.939491 4.881944 46 H 4.577295 5.181739 6.231802 4.653703 3.718301 47 H 8.327265 8.741162 10.466012 8.688271 6.895608 48 H 7.057961 7.474630 8.593890 7.015692 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800897 4.352644 6.837763 4.569119 5.043401 22 C 6.691863 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844907 1.474387 9.298040 9.216259 25 C 4.952644 4.418290 7.270852 5.637826 5.159939 26 C 9.160858 9.208751 2.518005 10.530112 10.575914 27 C 8.135036 7.619913 2.489249 9.445290 8.997571 28 C 10.354926 10.202243 3.790253 11.718133 11.583961 29 C 9.456138 8.788645 3.771493 10.750168 10.157292 30 C 10.496199 10.022487 4.287724 11.826986 11.402487 31 C 11.842530 11.241082 5.720094 13.159600 12.612416 32 H 2.750737 3.857302 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902042 4.139860 4.791175 4.181589 5.135332 35 H 4.588928 3.870990 4.121351 5.613339 5.026835 36 H 3.402006 3.024749 5.370346 4.186847 3.872564 37 H 4.571192 4.651742 4.315640 5.534680 5.600017 38 H 4.050795 2.940724 4.957544 5.114392 4.265026 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721616 4.830638 7.109791 4.414800 5.398655 43 H 7.612517 8.387924 2.218439 8.951152 9.636121 44 H 5.844300 4.979467 7.978430 6.428705 5.631605 45 H 9.289297 9.603528 2.749890 10.658833 10.943143 46 H 7.369375 6.657673 2.675478 8.636579 8.025440 47 H 11.288154 11.233569 4.665551 12.659244 12.613426 48 H 9.790282 8.865464 4.638582 11.031530 10.203239 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804307 2.546449 9.844817 0.000000 25 C 2.096058 7.722293 5.704809 7.931756 0.000000 26 C 8.866463 3.040589 11.151280 1.406465 9.065500 27 C 7.928703 3.785775 9.802040 1.406135 7.695574 28 C 9.885583 4.426587 12.256479 2.431518 9.867189 29 C 9.051129 4.970837 11.038162 2.431243 8.620507 30 C 9.976752 5.237712 12.213622 2.813531 9.671274 31 C 11.193327 6.646523 13.486262 4.245917 10.733940 32 H 4.986678 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871123 6.152573 4.633058 3.882066 34 H 2.658149 4.642354 5.125874 6.040113 4.151326 35 H 6.441963 4.883769 5.769504 4.927685 6.570755 36 H 6.205531 5.795620 4.359813 6.424046 6.645256 37 H 7.051432 4.633135 5.967352 5.385285 7.643518 38 H 3.709967 5.718070 5.167906 5.629196 3.182080 39 H 4.733813 7.337599 3.378697 7.476988 4.359052 40 H 5.075418 8.535149 2.164662 10.006482 6.379543 41 H 5.829385 9.484966 2.145790 9.896383 5.632466 42 H 1.080850 6.991691 5.196261 8.194218 3.154959 43 H 7.673281 1.079819 9.861363 2.953570 8.536807 44 H 3.140449 8.543307 6.307215 8.497093 1.081039 45 H 9.046929 2.744149 11.396702 2.166607 9.473603 46 H 7.308778 4.047833 8.896040 2.148702 6.968496 47 H 10.748584 5.087279 13.247585 3.414328 10.790035 48 H 9.353572 5.911639 11.188428 3.414062 8.690968 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101088 7.535762 8.417275 33 H 5.733650 4.909771 6.823697 6.145379 7.008898 34 H 7.083213 6.476352 8.293757 7.780460 8.610058 35 H 6.262555 4.725546 7.206747 5.914081 7.064967 36 H 7.717617 6.398442 8.780436 7.641870 8.755379 37 H 6.541030 5.591914 7.645920 6.848174 7.787937 38 H 6.965600 5.254129 7.809384 6.323612 7.537070 39 H 8.870160 7.072741 9.756065 8.149010 9.442418 40 H 11.179349 10.263172 12.416467 11.595520 12.615823 41 H 11.280767 9.549393 12.217306 10.632503 11.929674 42 H 9.188353 8.482209 10.289103 9.661900 10.512506 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627919 8.110045 10.316015 8.910172 9.992701 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324193 3.271140 0.000000 34 H 9.969282 2.632000 1.779506 0.000000 35 H 8.310312 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730626 4.559516 1.776004 37 H 9.102767 2.483430 4.864426 4.903142 1.774367 38 H 8.700174 4.050710 2.602132 3.472969 3.491864 39 H 10.592182 4.314121 4.552821 4.598602 3.559431 40 H 13.975274 4.506072 6.160858 4.660336 6.484496 41 H 13.077555 5.801476 6.627303 6.136240 5.586592 42 H 11.776148 4.948297 3.598870 2.560377 6.873851 43 H 6.655945 5.164324 4.722180 5.433225 5.936487 44 H 10.955825 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867870 5.948300 7.113299 6.724854 46 H 4.608234 5.582590 4.415837 5.965806 3.871711 47 H 2.679506 8.980833 7.715783 9.136447 8.224855 48 H 2.681522 8.061402 6.627390 8.296535 6.131088 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164184 4.713443 2.454637 0.000000 40 H 4.993427 6.183436 6.090260 4.956631 0.000000 41 H 4.535131 6.302390 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388228 4.703638 43 H 6.827653 5.588285 6.718538 8.400806 9.375078 44 H 7.335236 8.394377 3.709959 4.758054 7.205002 45 H 8.026146 6.748358 7.500528 9.376274 11.218926 46 H 5.569770 4.982438 4.337201 6.054031 9.507586 47 H 9.765317 8.558172 8.841851 10.813943 13.319402 48 H 7.888283 7.263624 6.398449 8.119453 11.935395 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531269 7.666845 0.000000 44 H 5.920343 4.170250 9.359245 0.000000 45 H 11.718164 9.246049 2.271328 10.118315 0.000000 46 H 8.531355 7.926975 4.798472 7.359517 4.300287 47 H 13.268183 11.104842 4.721840 11.245068 2.456556 48 H 10.575611 10.055070 6.354236 8.859991 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566477323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3143 1950. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000196 -0.000000853 -0.000000549 2 9 0.000000136 -0.000000855 -0.000000201 3 9 0.000000062 -0.000000086 -0.000000117 4 8 -0.000000068 0.000000342 0.000000130 5 7 -0.000000156 -0.000000395 0.000000764 6 7 0.000000085 0.000000008 -0.000000317 7 7 -0.000000215 0.000000027 0.000000950 8 7 -0.000000258 -0.000000509 0.000001364 9 7 -0.000000110 0.000001210 0.000000101 10 6 0.000000041 -0.000000071 -0.000000000 11 6 0.000000109 -0.000000144 -0.000000454 12 6 -0.000000027 -0.000000442 0.000000332 13 6 0.000000043 -0.000000081 0.000000001 14 6 0.000000169 0.000000236 -0.000000775 15 6 0.000000172 -0.000000172 -0.000000498 16 6 0.000000033 -0.000000476 -0.000000128 17 6 -0.000000071 0.000000312 -0.000000004 18 6 0.000000059 -0.000000155 -0.000000427 19 6 0.000000062 -0.000000476 -0.000000207 20 6 -0.000000061 0.000000300 0.000000031 21 6 -0.000000200 -0.000000647 0.000001023 22 6 0.000000177 -0.000000552 -0.000000483 23 6 0.000000045 -0.000000087 -0.000000072 24 6 0.000000053 0.000000133 -0.000000269 25 6 -0.000000326 -0.000000098 0.000001379 26 6 0.000000128 0.000000004 -0.000000335 27 6 -0.000000005 0.000000577 -0.000000142 28 6 0.000000034 0.000000297 -0.000000325 29 6 0.000000031 0.000000845 0.000000027 30 6 0.000000004 0.000000703 -0.000000084 31 6 -0.000000283 0.000000908 0.000000112 32 1 0.000000169 -0.000000453 -0.000000576 33 1 -0.000000051 -0.000000398 0.000000373 34 1 0.000000007 -0.000000778 0.000000236 35 1 0.000000108 0.000000551 -0.000000665 36 1 0.000000153 0.000000309 -0.000000805 37 1 0.000000243 0.000000169 -0.000001104 38 1 -0.000000143 0.000000375 0.000000465 39 1 -0.000000073 0.000000615 0.000000121 40 1 0.000000146 -0.000000783 -0.000000259 41 1 -0.000000070 0.000000611 0.000000080 42 1 -0.000000122 -0.000001020 0.000000905 43 1 0.000000205 -0.000000806 -0.000000519 44 1 -0.000000389 0.000000163 0.000001602 45 1 0.000000132 -0.000000342 -0.000000436 46 1 -0.000000048 0.000000683 -0.000000087 47 1 0.000000015 0.000000139 -0.000000269 48 1 -0.000000141 0.000001166 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001602 RMS 0.000000465 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 0.000000022 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 47 DE= 4.09D-12 DEPred=-1.07D-12 R=-3.83D+00 Trust test=-3.83D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00100 0.00241 0.00307 0.00468 0.00576 Eigenvalues --- 0.00670 0.00953 0.01222 0.01408 0.01457 Eigenvalues --- 0.01746 0.01849 0.01926 0.01997 0.02018 Eigenvalues --- 0.02082 0.02090 0.02110 0.02123 0.02130 Eigenvalues --- 0.02138 0.02149 0.02162 0.02179 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02251 0.02383 Eigenvalues --- 0.02441 0.02478 0.02701 0.02870 0.03808 Eigenvalues --- 0.04750 0.04870 0.05190 0.05528 0.05614 Eigenvalues --- 0.05620 0.05824 0.05937 0.06410 0.07175 Eigenvalues --- 0.07800 0.08086 0.08255 0.09415 0.12373 Eigenvalues --- 0.14298 0.15106 0.15402 0.15982 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16011 Eigenvalues --- 0.16016 0.16091 0.16104 0.16438 0.17368 Eigenvalues --- 0.18003 0.18686 0.19956 0.20936 0.21948 Eigenvalues --- 0.22433 0.22706 0.23066 0.23941 0.24107 Eigenvalues --- 0.24184 0.24458 0.24770 0.24967 0.25009 Eigenvalues --- 0.25182 0.25635 0.25765 0.25971 0.26507 Eigenvalues --- 0.27011 0.27304 0.28155 0.29141 0.30744 Eigenvalues --- 0.31585 0.31836 0.32911 0.34208 0.34427 Eigenvalues --- 0.34538 0.34652 0.34699 0.34835 0.35167 Eigenvalues --- 0.35266 0.35431 0.35476 0.35520 0.35545 Eigenvalues --- 0.35629 0.35697 0.35715 0.35960 0.36107 Eigenvalues --- 0.36128 0.40629 0.41045 0.41332 0.41911 Eigenvalues --- 0.42495 0.42734 0.44025 0.44404 0.45391 Eigenvalues --- 0.45629 0.46158 0.46599 0.46954 0.47145 Eigenvalues --- 0.47219 0.48026 0.48782 0.49478 0.50844 Eigenvalues --- 0.51608 0.53077 0.53581 0.54755 0.59431 Eigenvalues --- 0.62719 0.63806 1.25416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-6.79795551D-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= 9.96614584D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 -0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 0.00001 0.00001 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 -0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 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0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 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=-5.518731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801162 2.573661 2 9 0 -3.571807 -1.088436 1.762074 3 9 0 -7.055758 -1.114346 -1.388144 4 8 0 -0.881494 0.248942 -1.298833 5 7 0 -2.097694 2.061156 0.693432 6 7 0 1.545450 -1.031313 0.247029 7 7 0 -1.780919 2.763222 -0.430089 8 7 0 -3.429264 3.811263 0.714033 9 7 0 8.644190 1.043177 -1.642077 10 6 0 -1.567085 -0.226786 -0.158142 11 6 0 -0.895876 -1.588492 0.252269 12 6 0 -1.417773 0.807711 0.993750 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813847 -2.555117 -0.943460 15 6 0 0.473756 -1.417743 0.869460 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549060 -0.283556 -1.777165 18 6 0 2.657254 -1.002423 1.071294 19 6 0 -5.327665 -1.107729 0.209041 20 6 0 -4.888881 -0.495664 -2.100923 21 6 0 -3.082333 2.703241 1.354403 22 6 0 2.414600 -1.387451 2.368532 23 6 0 -5.757332 -0.904311 -1.097018 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610165 3.797928 -0.369596 26 6 0 5.138485 -0.616785 1.258713 27 6 0 4.007944 -0.103756 -0.816666 28 6 0 6.344633 -0.202497 0.711607 29 6 0 5.210083 0.312387 -1.373803 30 6 0 6.390327 0.267281 -0.612926 31 6 0 7.633468 0.695272 -1.181392 32 1 0 -1.542249 -2.027671 1.017393 33 1 0 -0.355613 1.018405 1.134291 34 1 0 -1.835896 0.425651 1.924257 35 1 0 -0.157224 -2.147934 -1.712962 36 1 0 -1.803882 -2.721142 -1.375114 37 1 0 -0.415029 -3.519414 -0.617080 38 1 0 -1.049491 1.210159 -1.366280 39 1 0 -2.849505 0.027237 -2.543516 40 1 0 -6.008121 -1.427821 0.988360 41 1 0 -5.258941 -0.349803 -3.109117 42 1 0 -3.501919 2.336899 2.280674 43 1 0 3.102667 -1.446927 3.198615 44 1 0 -2.616094 4.564914 -1.131400 45 1 0 5.127368 -0.983308 2.279627 46 1 0 3.094396 -0.070033 -1.398066 47 1 0 7.254706 -0.241883 1.300146 48 1 0 5.242813 0.673984 -2.395836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676226 4.289000 6.323612 0.000000 5 N 5.154893 3.637986 6.244932 2.955061 0.000000 6 N 2.575969 5.337128 8.755653 3.149412 4.799493 7 N 6.022563 4.779972 6.616445 2.808075 1.362184 8 N 7.241520 5.012560 6.467784 4.820051 2.199176 9 N 9.388879 12.859339 15.849535 9.564898 11.039880 10 C 3.913959 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742966 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923026 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155933 7.866537 3.052218 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504370 17 C 6.303255 3.629678 3.624705 2.761931 3.702430 18 C 2.554503 6.267836 10.020178 4.439161 5.669023 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039664 3.844815 6.154969 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195343 5.921119 23 C 7.526503 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643279 11.181130 5.223400 6.599254 25 C 7.163520 5.417133 6.703072 4.055501 2.099770 26 C 4.730119 8.737564 12.488114 6.597778 7.736485 27 C 4.997736 8.066729 11.124450 4.925798 6.651771 28 C 6.107512 10.011201 13.594517 7.514158 8.740557 29 C 6.318623 9.429613 12.348547 6.092368 7.793282 30 C 6.798877 10.330668 13.539094 7.304121 8.773315 31 C 8.227312 11.721937 14.801717 8.527460 10.003805 32 H 2.781432 2.357078 6.084370 3.314283 4.139080 33 H 3.353851 3.895741 7.470158 2.605517 2.077627 34 H 3.475210 2.309145 6.371072 3.366068 2.063575 35 H 4.395666 4.985758 6.983093 2.537930 5.222317 36 H 4.792826 3.953889 5.492192 3.110952 5.218773 37 H 3.807220 4.640611 7.104799 3.857835 5.974243 38 H 5.276000 4.629494 6.440423 0.978115 2.462791 39 H 6.519097 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248942 41 H 8.398247 5.207735 2.602850 4.774690 5.501417 42 H 5.941743 3.465076 6.164503 4.902965 2.137105 43 H 2.458085 6.836721 11.150900 6.243120 6.754727 44 H 8.099243 6.422301 7.213220 4.654512 3.141266 45 H 4.460954 8.715191 12.723925 7.101425 7.999143 46 H 4.925316 7.447273 10.203740 3.989898 5.989501 47 H 6.807331 10.869380 14.586895 8.555312 9.650880 48 H 7.140770 9.904134 12.468698 6.236282 8.083988 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958190 2.263725 0.000000 9 N 7.633108 10.635336 12.608801 0.000000 10 C 3.240262 3.009955 4.531472 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566551 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474083 4.457983 11.854984 1.542537 14 C 3.050496 5.429872 7.079441 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733544 12.950510 2.585603 17 C 5.532678 3.771444 4.794576 12.265962 2.559821 18 C 1.384325 6.010958 7.768198 6.884059 4.467456 19 C 6.873644 5.288872 5.296737 14.257130 3.879800 20 C 6.870256 4.803275 5.348278 13.628008 3.857593 21 C 6.048929 2.209455 1.325951 12.216630 3.628888 22 C 2.320136 6.531673 7.994670 7.797482 4.856444 23 C 7.426521 5.450455 5.562054 14.542821 4.347264 24 C 2.461847 6.697403 8.586073 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656259 4.163059 26 C 3.755695 7.883822 9.659742 4.843554 6.864711 27 C 2.838254 6.471471 8.542978 4.846807 5.615135 28 C 4.892333 8.724881 10.565952 3.518451 7.959418 29 C 4.226365 7.468017 9.551937 3.521238 6.906413 30 C 5.089077 8.545900 10.523545 2.596356 7.985696 31 C 6.487330 9.668069 11.648437 1.163970 9.303086 32 H 3.334677 5.010472 6.143778 10.966605 2.150741 33 H 2.933022 2.742840 4.174206 9.418349 2.165306 34 H 4.045904 3.318163 3.932661 11.087483 2.198709 35 H 2.826217 5.329315 7.218627 9.362323 2.845344 36 H 4.087162 5.565236 7.048313 11.108716 2.785481 37 H 3.283415 6.432118 8.037182 10.194965 3.518417 38 H 3.789548 1.955363 4.093503 9.699041 1.947386 39 H 5.312561 3.618572 5.026589 11.573667 2.720136 40 H 7.600212 6.119320 5.845832 15.090237 4.741281 41 H 7.617605 5.381892 5.939585 14.049543 4.727916 42 H 6.399726 3.239110 2.152532 12.829250 4.032851 43 H 3.362963 7.398801 8.745732 7.767973 5.879043 44 H 7.108886 2.106050 2.152872 11.809209 5.000804 45 H 4.118725 8.312850 9.932520 5.643974 7.164548 46 H 2.455530 5.721276 7.879311 5.665598 4.826115 47 H 5.858999 9.678166 11.441973 3.498388 8.941523 48 H 4.854201 7.586955 9.732355 3.503401 7.224498 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507791 17 C 3.586202 3.662133 1.400478 3.651909 4.947126 18 C 3.693103 4.459646 5.944433 4.303328 2.231791 19 C 4.457999 4.424018 2.457947 4.878293 5.847114 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663141 6.170619 5.464746 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554167 24 C 4.957893 5.563962 7.076570 5.360069 3.595841 25 C 5.686742 3.495985 4.290464 6.627010 6.184583 26 C 6.194406 6.714456 8.378520 6.636035 4.748974 27 C 5.233977 5.791959 7.081823 5.410630 4.130384 28 C 7.386267 7.832947 9.479922 7.714784 5.997410 29 C 6.598498 7.055432 8.351333 6.685469 5.518910 30 C 7.568435 7.989987 9.476288 7.744373 6.327921 31 C 8.945428 9.309611 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091937 3.479493 4.158977 2.587046 34 H 2.781358 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977996 40 H 5.167465 5.105774 3.433306 5.655370 6.482975 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129774 2.887603 3.960047 6.446130 5.647553 43 H 4.968836 5.511732 7.240145 5.807232 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384034 6.906526 8.651694 6.939518 4.881947 46 H 4.577291 5.181784 6.231818 4.653672 3.718299 47 H 8.327268 8.741134 10.466003 8.688289 6.895609 48 H 7.057957 7.474663 8.593903 7.015669 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800900 4.352644 6.837760 4.569121 5.043401 22 C 6.691861 7.346471 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216260 25 C 4.952647 4.418290 7.270849 5.637828 5.159939 26 C 9.160851 9.208748 2.518006 10.530106 10.575912 27 C 8.135044 7.619921 2.489249 9.445297 8.997578 28 C 10.354920 10.202240 3.790253 11.718129 11.583959 29 C 9.456145 8.788653 3.771493 10.750174 10.157299 30 C 10.496200 10.022489 4.287725 11.826987 11.402489 31 C 11.842531 11.241085 5.720094 13.159601 12.612419 32 H 2.750736 3.857303 4.323177 3.978580 4.823992 33 H 4.149828 4.513290 3.628372 5.486150 5.771442 34 H 2.902041 4.139859 4.791173 4.181587 5.135330 35 H 4.588929 3.870992 4.121354 5.613340 5.026838 36 H 3.402006 3.024751 5.370348 4.186848 3.872567 37 H 4.571191 4.651744 4.315643 5.534681 5.600019 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721619 4.830638 7.109788 4.414802 5.398655 43 H 7.612516 8.387925 2.218439 8.951150 9.636122 44 H 5.844303 4.979468 7.978427 6.428708 5.631606 45 H 9.289285 9.603521 2.749891 10.658823 10.943138 46 H 7.369389 6.657688 2.675478 8.636591 8.025452 47 H 11.288145 11.233563 4.665551 12.659236 12.613422 48 H 9.790294 8.865476 4.638582 11.031541 10.203249 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116593 8.889541 0.000000 24 C 7.804303 2.546449 9.844818 0.000000 25 C 2.096058 7.722291 5.704810 7.931753 0.000000 26 C 8.866430 3.040588 11.151277 1.406466 9.065466 27 C 7.928733 3.785777 9.802046 1.406135 7.695608 28 C 9.885555 4.426587 12.256477 2.431518 9.867158 29 C 9.051157 4.970839 11.038168 2.431243 8.620540 30 C 9.976752 5.237713 12.213624 2.813532 9.671274 31 C 11.193328 6.646524 13.486264 4.245917 10.733942 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212806 3.871121 6.152573 4.633056 3.882066 34 H 2.658149 4.642353 5.125872 6.040111 4.151326 35 H 6.441964 4.883770 5.769506 4.927687 6.570756 36 H 6.205533 5.795620 4.359814 6.424048 6.645257 37 H 7.051433 4.633136 5.967354 5.385288 7.643519 38 H 3.709968 5.718070 5.167907 5.629196 3.182080 39 H 4.733813 7.337600 3.378697 7.476990 4.359051 40 H 5.075421 8.535147 2.164662 10.006481 6.379546 41 H 5.829384 9.484967 2.145790 9.896386 5.632465 42 H 1.080850 6.991688 5.196262 8.194215 3.154959 43 H 7.673281 1.079819 9.861363 2.953571 8.536808 44 H 3.140449 8.543305 6.307217 8.497089 1.081039 45 H 9.046871 2.744147 11.396696 2.166607 9.473544 46 H 7.308838 4.047836 8.896052 2.148702 6.968564 47 H 10.748539 5.087279 13.247579 3.414328 10.789987 48 H 9.353622 5.911642 11.188438 3.414062 8.691027 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535759 8.417274 33 H 5.733624 4.909797 6.823676 6.145402 7.008899 34 H 7.083193 6.476372 8.293741 7.780478 8.610059 35 H 6.262571 4.725530 7.206760 5.914067 7.064967 36 H 7.717631 6.398429 8.780448 7.641858 8.755379 37 H 6.541054 5.591891 7.645939 6.848154 7.787937 38 H 6.965584 5.254150 7.809371 6.323631 7.537072 39 H 8.870158 7.072749 9.756064 8.149018 9.442420 40 H 11.179343 10.263178 12.416462 11.595526 12.615823 41 H 11.280766 9.549399 12.217305 10.632510 11.929678 42 H 9.188321 8.482238 10.289076 9.661926 10.512505 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627883 8.110081 10.315983 8.910207 9.992701 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969283 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102766 2.483430 4.864426 4.903142 1.774367 38 H 8.700176 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314121 4.552821 4.598601 3.559434 40 H 13.975275 4.506071 6.160858 4.660335 6.484497 41 H 13.077558 5.801477 6.627302 6.136238 5.586595 42 H 11.776149 4.948298 3.598869 2.560377 6.873852 43 H 6.655948 5.164323 4.722181 5.433225 5.936487 44 H 10.955827 7.016597 4.777118 5.203772 7.172628 45 H 4.590950 6.867876 5.948254 7.113262 6.724881 46 H 4.608234 5.582586 4.415890 5.965845 3.871674 47 H 2.679506 8.980836 7.715750 9.136420 8.224874 48 H 2.681522 8.061398 6.627428 8.296565 6.131063 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993427 6.183435 6.090261 4.956631 0.000000 41 H 4.535135 6.302393 4.815645 2.503486 4.302640 42 H 6.467758 7.226498 4.536984 5.388227 4.703641 43 H 6.827653 5.588284 6.718540 8.400808 9.375075 44 H 7.335237 8.394378 3.709959 4.758053 7.205005 45 H 8.026171 6.748401 7.500501 9.376269 11.218916 46 H 5.569742 4.982393 4.337245 6.054046 9.507598 47 H 9.765335 8.558202 8.841829 10.813938 13.319394 48 H 7.888261 7.263590 6.398481 8.119465 11.935404 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531270 7.666844 0.000000 44 H 5.920342 4.170250 9.359246 0.000000 45 H 11.718161 9.245992 2.271320 10.118255 0.000000 46 H 8.531366 7.927030 4.798477 7.359588 4.300288 47 H 13.268181 11.104798 4.721838 11.245017 2.456555 48 H 10.575620 10.055117 6.354240 8.860054 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564580986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3555. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2528 975. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1644 1446. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000196 -0.000000700 -0.000000569 2 9 0.000000134 -0.000000847 -0.000000257 3 9 0.000000056 -0.000000089 -0.000000118 4 8 -0.000000044 0.000000347 0.000000155 5 7 -0.000000099 -0.000000343 0.000000789 6 7 0.000000050 0.000000089 -0.000000374 7 7 -0.000000291 -0.000000020 0.000000978 8 7 -0.000000296 -0.000000489 0.000001402 9 7 -0.000000190 0.000001183 0.000000141 10 6 -0.000000014 -0.000000085 0.000000033 11 6 0.000000128 -0.000000182 -0.000000497 12 6 -0.000000053 -0.000000430 0.000000349 13 6 0.000000053 -0.000000074 0.000000028 14 6 0.000000150 0.000000272 -0.000000759 15 6 0.000000151 -0.000000318 -0.000000433 16 6 0.000000021 -0.000000485 -0.000000094 17 6 -0.000000034 0.000000308 0.000000021 18 6 0.000000049 -0.000000147 -0.000000441 19 6 0.000000097 -0.000000466 -0.000000220 20 6 -0.000000100 0.000000291 0.000000022 21 6 -0.000000204 -0.000000749 0.000001012 22 6 0.000000171 -0.000000645 -0.000000427 23 6 0.000000043 -0.000000093 -0.000000040 24 6 0.000000127 0.000000124 -0.000000202 25 6 -0.000000242 -0.000000073 0.000001304 26 6 0.000000114 -0.000000012 -0.000000322 27 6 -0.000000079 0.000000579 -0.000000130 28 6 -0.000000006 0.000000236 -0.000000218 29 6 -0.000000045 0.000000880 -0.000000063 30 6 -0.000000028 0.000000671 -0.000000011 31 6 0.000000006 0.000001011 -0.000000030 32 1 0.000000170 -0.000000453 -0.000000590 33 1 -0.000000049 -0.000000398 0.000000371 34 1 0.000000030 -0.000000770 0.000000218 35 1 0.000000113 0.000000544 -0.000000672 36 1 0.000000155 0.000000310 -0.000000806 37 1 0.000000249 0.000000172 -0.000001105 38 1 -0.000000148 0.000000377 0.000000465 39 1 -0.000000074 0.000000612 0.000000103 40 1 0.000000144 -0.000000779 -0.000000268 41 1 -0.000000064 0.000000612 0.000000065 42 1 -0.000000110 -0.000001014 0.000000890 43 1 0.000000205 -0.000000804 -0.000000528 44 1 -0.000000399 0.000000183 0.000001590 45 1 0.000000126 -0.000000364 -0.000000467 46 1 -0.000000077 0.000000702 -0.000000097 47 1 0.000000046 0.000000128 -0.000000274 48 1 -0.000000137 0.000001197 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001590 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000022 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 48 DE= 3.32D-11 DEPred=-5.52D-12 R=-6.02D+00 Trust test=-6.02D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00241 0.00296 0.00456 0.00578 Eigenvalues --- 0.00672 0.00955 0.01230 0.01407 0.01455 Eigenvalues --- 0.01747 0.01846 0.01926 0.01997 0.02018 Eigenvalues --- 0.02082 0.02090 0.02110 0.02123 0.02130 Eigenvalues --- 0.02138 0.02149 0.02162 0.02179 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02250 0.02387 Eigenvalues --- 0.02442 0.02494 0.02706 0.02867 0.03808 Eigenvalues --- 0.04745 0.04872 0.05190 0.05528 0.05613 Eigenvalues --- 0.05623 0.05823 0.05934 0.06407 0.07188 Eigenvalues --- 0.07797 0.08083 0.08260 0.09416 0.12371 Eigenvalues --- 0.14324 0.15148 0.15392 0.15979 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16011 Eigenvalues --- 0.16024 0.16093 0.16105 0.16432 0.17372 Eigenvalues --- 0.18003 0.18678 0.20074 0.21085 0.21949 Eigenvalues --- 0.22439 0.22719 0.23064 0.23957 0.24107 Eigenvalues --- 0.24190 0.24461 0.24772 0.24968 0.25004 Eigenvalues --- 0.25179 0.25653 0.25767 0.25981 0.26492 Eigenvalues --- 0.27006 0.27301 0.28165 0.29118 0.30756 Eigenvalues --- 0.31595 0.31841 0.33049 0.34233 0.34426 Eigenvalues --- 0.34537 0.34650 0.34696 0.34839 0.35171 Eigenvalues --- 0.35257 0.35432 0.35478 0.35520 0.35542 Eigenvalues --- 0.35629 0.35698 0.35716 0.35954 0.36112 Eigenvalues --- 0.36146 0.40719 0.41071 0.41330 0.41948 Eigenvalues --- 0.42440 0.42774 0.44005 0.44456 0.45376 Eigenvalues --- 0.45632 0.46153 0.46626 0.46900 0.47142 Eigenvalues --- 0.47193 0.48007 0.48776 0.49437 0.50837 Eigenvalues --- 0.51601 0.53026 0.53539 0.54756 0.59491 Eigenvalues --- 0.62682 0.63848 1.25526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-8.09982639D-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= 1.10063311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.877778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801144 2.573671 2 9 0 -3.571809 -1.088425 1.762077 3 9 0 -7.055754 -1.114357 -1.388148 4 8 0 -0.881491 0.248939 -1.298831 5 7 0 -2.097696 2.061160 0.693425 6 7 0 1.545450 -1.031312 0.247034 7 7 0 -1.780922 2.763221 -0.430099 8 7 0 -3.429272 3.811262 0.714016 9 7 0 8.644189 1.043178 -1.642078 10 6 0 -1.567084 -0.226785 -0.158140 11 6 0 -0.895876 -1.588490 0.252278 12 6 0 -1.417774 0.807717 0.993749 13 6 0 -3.056455 -0.467854 -0.479198 14 6 0 -0.813846 -2.555119 -0.943447 15 6 0 0.473756 -1.417738 0.869468 16 6 0 -3.985249 -0.883649 0.479319 17 6 0 -3.549056 -0.283566 -1.777166 18 6 0 2.657254 -1.002420 1.071297 19 6 0 -5.327664 -1.107729 0.209040 20 6 0 -4.888876 -0.495677 -2.100926 21 6 0 -3.082339 2.703244 1.354392 22 6 0 2.414602 -1.387439 2.368539 23 6 0 -5.757329 -0.904319 -1.097021 24 6 0 3.950185 -0.573005 0.507602 25 6 0 -2.610171 3.797926 -0.369612 26 6 0 5.138496 -0.616839 1.258694 27 6 0 4.007934 -0.103706 -0.816648 28 6 0 6.344643 -0.202551 0.711587 29 6 0 5.210072 0.312439 -1.373785 30 6 0 6.390327 0.267281 -0.612927 31 6 0 7.633467 0.695273 -1.181393 32 1 0 -1.542249 -2.027665 1.017404 33 1 0 -0.355614 1.018413 1.134289 34 1 0 -1.835896 0.425661 1.924257 35 1 0 -0.157223 -2.147940 -1.712950 36 1 0 -1.803881 -2.721147 -1.375100 37 1 0 -0.415028 -3.519415 -0.617062 38 1 0 -1.049491 1.210155 -1.366283 39 1 0 -2.849500 0.027223 -2.543518 40 1 0 -6.008122 -1.427816 0.988360 41 1 0 -5.258934 -0.349823 -3.109122 42 1 0 -3.501924 2.336904 2.280664 43 1 0 3.102668 -1.446905 3.198622 44 1 0 -2.616101 4.564908 -1.131419 45 1 0 5.127387 -0.983410 2.279592 46 1 0 3.094378 -0.069943 -1.398033 47 1 0 7.254725 -0.241979 1.300112 48 1 0 5.242795 0.674076 -2.395804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456576 0.000000 3 F 8.782201 4.697069 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154889 3.637982 6.244934 2.955060 0.000000 6 N 2.575969 5.337130 8.755651 3.149410 4.799495 7 N 6.022560 4.779968 6.616444 2.808075 1.362183 8 N 7.241517 5.012553 6.467781 4.820050 2.199176 9 N 9.388878 12.859340 15.849532 9.564895 11.039880 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392175 2.404640 3.867677 12 C 3.742963 2.970783 6.415187 2.419866 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947910 14 C 3.923027 4.132483 6.421446 2.827299 5.063364 15 C 1.768805 4.155935 7.866536 3.052217 4.329675 16 C 5.260098 1.363208 3.601203 3.752051 3.504368 17 C 6.303254 3.629678 3.624705 2.761932 3.702433 18 C 2.554503 6.267839 10.020176 4.439158 5.669027 19 C 6.559980 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704944 21 C 6.039661 3.844808 6.154968 4.231658 1.348581 22 C 1.725638 6.024477 10.191904 5.195340 5.921120 23 C 7.526504 3.603448 1.347137 5.014432 5.039115 24 C 4.000753 7.643282 11.181128 5.223398 6.599258 25 C 7.163518 5.417127 6.703070 4.055501 2.099770 26 C 4.730119 8.737575 12.488116 6.597784 7.736517 27 C 4.997735 8.066722 11.124443 4.925783 6.651743 28 C 6.107512 10.011211 13.594518 7.514163 8.740584 29 C 6.318622 9.429607 12.348540 6.092355 7.793257 30 C 6.798876 10.330670 13.539091 7.304118 8.773317 31 C 8.227311 11.721938 14.801714 8.527457 10.003806 32 H 2.781434 2.357080 6.084369 3.314283 4.139078 33 H 3.353848 3.895741 7.470159 2.605515 2.077627 34 H 3.475206 2.309146 6.371076 3.366068 2.063576 35 H 4.395667 4.985759 6.983088 2.537930 5.222318 36 H 4.792827 3.953889 5.492187 3.110954 5.218773 37 H 3.807223 4.640613 7.104796 3.857835 5.974242 38 H 5.275998 4.629492 6.440421 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896140 40 H 6.953446 2.578652 2.616023 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774691 5.501421 42 H 5.941740 3.465068 6.164502 4.902963 2.137105 43 H 2.458085 6.836725 11.150900 6.243116 6.754725 44 H 8.099241 6.422295 7.213216 4.654512 3.141266 45 H 4.460954 8.715209 12.723930 7.101437 7.999197 46 H 4.925314 7.447258 10.203728 3.989870 5.989443 47 H 6.807331 10.869395 14.586898 8.555321 9.650922 48 H 7.140769 9.904122 12.468687 6.236262 8.083943 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635336 12.608803 0.000000 10 C 3.240262 3.009955 4.531470 10.396393 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404139 1.555421 13 C 4.692806 3.474082 4.457980 11.854982 1.542536 14 C 3.050494 5.429872 7.079439 10.143484 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357266 4.733538 12.950509 2.585603 17 C 5.532675 3.771445 4.794576 12.265958 2.559821 18 C 1.384324 6.010961 7.768204 6.884059 4.467456 19 C 6.873644 5.288869 5.296732 14.257129 3.879799 20 C 6.870253 4.803276 5.348277 13.628003 3.857593 21 C 6.048932 2.209455 1.325951 12.216632 3.628887 22 C 2.320137 6.531674 7.994672 7.797481 4.856443 23 C 7.426519 5.450454 5.562051 14.542818 4.347264 24 C 2.461847 6.697408 8.586080 5.409885 5.568064 25 C 6.400857 1.327376 1.358438 11.656261 4.163058 26 C 3.755693 7.883856 9.659783 4.843554 6.864720 27 C 2.838257 6.471440 8.542946 4.846807 5.615124 28 C 4.892332 8.724911 10.565989 3.518450 7.959425 29 C 4.226366 7.467990 9.551908 3.521239 6.906403 30 C 5.089077 8.545902 10.523549 2.596356 7.985695 31 C 6.487330 9.668070 11.648440 1.163970 9.303085 32 H 3.334678 5.010471 6.143774 10.966606 2.150741 33 H 2.933025 2.742840 4.174208 9.418348 2.165306 34 H 4.045905 3.318163 3.932662 11.087482 2.198709 35 H 2.826215 5.329316 7.218626 9.362324 2.845344 36 H 4.087160 5.565236 7.048310 11.108717 2.785482 37 H 3.283412 6.432118 8.037180 10.194966 3.518417 38 H 3.789549 1.955363 4.093502 9.699040 1.947385 39 H 5.312557 3.618575 5.026591 11.573662 2.720136 40 H 7.600212 6.119317 5.845826 15.090236 4.741281 41 H 7.617601 5.381893 5.939586 14.049537 4.727916 42 H 6.399728 3.239110 2.152532 12.829252 4.032849 43 H 3.362963 7.398799 8.745731 7.767970 5.879041 44 H 7.108889 2.106050 2.152872 11.809212 5.000803 45 H 4.118721 8.312906 9.932588 5.643975 7.164563 46 H 2.455535 5.721211 7.879245 5.665598 4.826092 47 H 5.858997 9.678211 11.442031 3.498388 8.941535 48 H 4.854204 7.586904 9.732299 3.503402 7.224482 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662135 1.400478 3.651906 4.947124 18 C 3.693102 4.459648 5.944432 4.303325 2.231790 19 C 4.457998 4.424019 2.457947 4.878291 5.847115 20 C 4.761918 4.829535 2.447150 4.710301 6.199296 21 C 4.941078 2.548306 3.663139 6.170617 5.464746 22 C 3.934239 4.625565 6.236001 4.770283 2.452552 23 C 5.091407 5.112155 2.804804 5.214092 6.554167 24 C 4.957893 5.563965 7.076570 5.360066 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194403 6.714479 8.378526 6.636018 4.748972 27 C 5.233979 5.791937 7.081813 5.410644 4.130385 28 C 7.386265 7.832967 9.479927 7.714771 5.997409 29 C 6.598500 7.055413 8.351324 6.685482 5.518911 30 C 7.568435 7.989988 9.476286 7.744372 6.327921 31 C 8.945428 9.309610 10.775917 9.054213 7.741596 32 H 1.093659 2.838211 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781358 1.089329 2.839847 4.260676 3.137704 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796263 3.771563 39 H 3.774076 3.895031 2.132920 3.656857 4.977993 40 H 5.167465 5.105775 3.433306 5.655368 6.482976 41 H 5.645315 5.738289 3.432396 5.414082 7.059274 42 H 5.129771 2.887602 3.960044 6.446127 5.647552 43 H 4.968837 5.511731 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093917 7.346989 7.024444 45 H 6.384028 6.906566 8.651705 6.939489 4.881943 46 H 4.577295 5.181739 6.231801 4.653704 3.718302 47 H 8.327265 8.741164 10.466012 8.688269 6.895608 48 H 7.057961 7.474630 8.593889 7.015692 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866497 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800895 4.352645 6.837764 4.569117 5.043401 22 C 6.691863 7.346470 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844906 1.474387 9.298040 9.216257 25 C 4.952642 4.418290 7.270854 5.637823 5.159939 26 C 9.160859 9.208750 2.518006 10.530112 10.575913 27 C 8.135036 7.619911 2.489249 9.445289 8.997569 28 C 10.354927 10.202242 3.790253 11.718134 11.583960 29 C 9.456138 8.788644 3.771493 10.750167 10.157290 30 C 10.496199 10.022485 4.287724 11.826986 11.402485 31 C 11.842530 11.241081 5.720094 13.159599 12.612414 32 H 2.750737 3.857302 4.323177 3.978580 4.823990 33 H 4.149828 4.513290 3.628375 5.486150 5.771443 34 H 2.902044 4.139862 4.791175 4.181590 5.135334 35 H 4.588927 3.870988 4.121351 5.613337 5.026832 36 H 3.402004 3.024747 5.370346 4.186845 3.872562 37 H 4.571191 4.651741 4.315639 5.534679 5.600015 38 H 4.050794 2.940723 4.957545 5.114391 4.265025 39 H 3.355168 1.083172 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415447 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721614 4.830639 7.109792 4.414799 5.398655 43 H 7.612518 8.387923 2.218439 8.951153 9.636121 44 H 5.844298 4.979467 7.978432 6.428702 5.631605 45 H 9.289298 9.603527 2.749890 10.658834 10.943142 46 H 7.369374 6.657671 2.675478 8.636578 8.025438 47 H 11.288156 11.233568 4.665551 12.659245 12.613425 48 H 9.790282 8.865462 4.638583 11.031529 10.203236 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804309 2.546449 9.844816 0.000000 25 C 2.096058 7.722293 5.704808 7.931759 0.000000 26 C 8.866467 3.040589 11.151280 1.406465 9.065505 27 C 7.928704 3.785775 9.802038 1.406135 7.695576 28 C 9.885587 4.426587 12.256479 2.431518 9.867194 29 C 9.051131 4.970837 11.038160 2.431243 8.620510 30 C 9.976755 5.237712 12.213621 2.813531 9.671278 31 C 11.193331 6.646523 13.486261 4.245916 10.733945 32 H 4.986676 4.229908 4.847638 5.704627 6.082908 33 H 3.212808 3.871122 6.152574 4.633060 3.882066 34 H 2.658149 4.642353 5.125876 6.040113 4.151326 35 H 6.441962 4.883769 5.769502 4.927684 6.570756 36 H 6.205530 5.795620 4.359810 6.424045 6.645256 37 H 7.051430 4.633135 5.967351 5.385284 7.643518 38 H 3.709967 5.718070 5.167905 5.629198 3.182080 39 H 4.733815 7.337597 3.378697 7.476986 4.359053 40 H 5.075416 8.535150 2.164661 10.006483 6.379540 41 H 5.829386 9.484965 2.145790 9.896381 5.632467 42 H 1.080850 6.991690 5.196261 8.194220 3.154959 43 H 7.673280 1.079819 9.861363 2.953570 8.536807 44 H 3.140449 8.543307 6.307213 8.497096 1.081039 45 H 9.046934 2.744150 11.396702 2.166607 9.473608 46 H 7.308778 4.047833 8.896039 2.148702 6.968496 47 H 10.748590 5.087280 13.247585 3.414328 10.790041 48 H 9.353573 5.911639 11.188427 3.414062 8.690970 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535762 8.417275 33 H 5.733653 4.909771 6.823699 6.145379 7.008899 34 H 7.083214 6.476352 8.293759 7.780460 8.610059 35 H 6.262554 4.725546 7.206746 5.914081 7.064967 36 H 7.717616 6.398442 8.780435 7.641870 8.755379 37 H 6.541027 5.591914 7.645917 6.848173 7.787935 38 H 6.965602 5.254130 7.809386 6.323613 7.537072 39 H 8.870159 7.072738 9.756064 8.149008 9.442416 40 H 11.179350 10.263172 12.416468 11.595520 12.615823 41 H 11.280765 9.549390 12.217304 10.632501 11.929672 42 H 9.188357 8.482210 10.289107 9.661901 10.512509 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627924 8.110047 10.316020 8.910175 9.992706 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969282 2.631999 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483431 4.864426 4.903141 1.774367 38 H 8.700176 4.050710 2.602132 3.472970 3.491865 39 H 10.592180 4.314120 4.552822 4.598604 3.559429 40 H 13.975274 4.506071 6.160859 4.660338 6.484495 41 H 13.077552 5.801475 6.627303 6.136242 5.586588 42 H 11.776151 4.948294 3.598870 2.560377 6.873850 43 H 6.655945 5.164325 4.722179 5.433223 5.936487 44 H 10.955830 7.016595 4.777118 5.203772 7.172627 45 H 4.590951 6.867870 5.948303 7.113301 6.724852 46 H 4.608234 5.582591 4.415836 5.965805 3.871712 47 H 2.679506 8.980833 7.715786 9.136449 8.224853 48 H 2.681522 8.061403 6.627390 8.296535 6.131089 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164184 4.713441 2.454637 0.000000 40 H 4.993424 6.183435 6.090259 4.956631 0.000000 41 H 4.535129 6.302388 4.815644 2.503486 4.302640 42 H 6.467755 7.226495 4.536983 5.388229 4.703637 43 H 6.827653 5.588285 6.718538 8.400805 9.375079 44 H 7.335236 8.394377 3.709959 4.758055 7.204999 45 H 8.026144 6.748355 7.500531 9.376273 11.218928 46 H 5.569771 4.982439 4.337201 6.054029 9.507586 47 H 9.765315 8.558169 8.841853 10.813942 13.319404 48 H 7.888283 7.263625 6.398449 8.119450 11.935394 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531268 7.666844 0.000000 44 H 5.920343 4.170250 9.359245 0.000000 45 H 11.718162 9.246053 2.271329 10.118321 0.000000 46 H 8.531352 7.926974 4.798472 7.359517 4.300287 47 H 13.268181 11.104847 4.721840 11.245075 2.456556 48 H 10.575608 10.055071 6.354235 8.859993 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567169410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3317 2889. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000158 -0.000000934 -0.000000441 2 9 0.000000123 -0.000000859 -0.000000119 3 9 -0.000000060 -0.000000099 -0.000000146 4 8 -0.000000080 0.000000302 0.000000096 5 7 -0.000000353 -0.000000469 0.000000980 6 7 0.000000136 -0.000000132 -0.000000096 7 7 -0.000000022 0.000000136 0.000000690 8 7 -0.000000104 -0.000000748 0.000001317 9 7 -0.000000185 0.000001190 0.000000121 10 6 0.000000016 -0.000000125 -0.000000003 11 6 0.000000102 -0.000000140 -0.000000497 12 6 0.000000029 -0.000000555 0.000000212 13 6 -0.000000008 -0.000000053 -0.000000143 14 6 0.000000174 0.000000236 -0.000000808 15 6 0.000000281 -0.000000019 -0.000000688 16 6 0.000000205 -0.000000442 -0.000000128 17 6 -0.000000094 0.000000326 0.000000016 18 6 0.000000094 -0.000000063 -0.000000463 19 6 -0.000000105 -0.000000499 -0.000000218 20 6 0.000000020 0.000000319 0.000000028 21 6 -0.000000255 -0.000000323 0.000000934 22 6 0.000000229 -0.000000512 -0.000000619 23 6 0.000000176 -0.000000060 -0.000000096 24 6 -0.000000024 0.000000143 -0.000000362 25 6 -0.000000529 -0.000000045 0.000001598 26 6 -0.000000128 -0.000000027 -0.000000370 27 6 -0.000000034 0.000000512 0.000000015 28 6 -0.000000020 0.000000218 -0.000000091 29 6 -0.000000253 0.000000785 -0.000000001 30 6 -0.000000131 0.000000719 -0.000000179 31 6 0.000000186 0.000001052 -0.000000073 32 1 0.000000192 -0.000000492 -0.000000528 33 1 -0.000000000 -0.000000353 0.000000390 34 1 -0.000000049 -0.000000788 0.000000284 35 1 0.000000088 0.000000548 -0.000000632 36 1 0.000000158 0.000000305 -0.000000809 37 1 0.000000241 0.000000155 -0.000001109 38 1 -0.000000119 0.000000416 0.000000468 39 1 -0.000000084 0.000000603 0.000000169 40 1 0.000000142 -0.000000799 -0.000000210 41 1 -0.000000070 0.000000605 0.000000108 42 1 -0.000000117 -0.000001011 0.000000898 43 1 0.000000215 -0.000000805 -0.000000530 44 1 -0.000000375 0.000000112 0.000001628 45 1 0.000000160 -0.000000336 -0.000000387 46 1 0.000000037 0.000000677 -0.000000066 47 1 0.000000141 0.000000154 -0.000000210 48 1 -0.000000103 0.000001175 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001628 RMS 0.000000474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000062 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 49 DE= 9.09D-12 DEPred=-6.88D-12 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00109 0.00241 0.00311 0.00470 0.00559 Eigenvalues --- 0.00678 0.00955 0.01223 0.01406 0.01455 Eigenvalues --- 0.01746 0.01841 0.01923 0.01997 0.02018 Eigenvalues --- 0.02082 0.02089 0.02110 0.02123 0.02130 Eigenvalues --- 0.02139 0.02148 0.02162 0.02180 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02252 0.02383 Eigenvalues --- 0.02443 0.02496 0.02699 0.02871 0.03807 Eigenvalues --- 0.04746 0.04868 0.05193 0.05528 0.05613 Eigenvalues --- 0.05621 0.05816 0.05920 0.06409 0.07168 Eigenvalues --- 0.07777 0.08087 0.08282 0.09409 0.12339 Eigenvalues --- 0.14294 0.15076 0.15322 0.15980 0.15986 Eigenvalues --- 0.16001 0.16004 0.16005 0.16007 0.16010 Eigenvalues --- 0.16016 0.16090 0.16107 0.16420 0.17389 Eigenvalues --- 0.18031 0.18658 0.19788 0.20890 0.21950 Eigenvalues --- 0.22438 0.22715 0.23062 0.23941 0.24113 Eigenvalues --- 0.24203 0.24458 0.24761 0.24926 0.25003 Eigenvalues --- 0.25170 0.25631 0.25760 0.25961 0.26516 Eigenvalues --- 0.27021 0.27299 0.28129 0.29104 0.30755 Eigenvalues --- 0.31634 0.31839 0.32929 0.34212 0.34425 Eigenvalues --- 0.34538 0.34648 0.34694 0.34835 0.35184 Eigenvalues --- 0.35290 0.35432 0.35499 0.35519 0.35556 Eigenvalues --- 0.35627 0.35681 0.35717 0.35958 0.36106 Eigenvalues --- 0.36116 0.40668 0.41044 0.41493 0.41927 Eigenvalues --- 0.42495 0.42749 0.43960 0.44418 0.45328 Eigenvalues --- 0.45627 0.46135 0.46421 0.46950 0.47139 Eigenvalues --- 0.47176 0.48046 0.48746 0.49465 0.51072 Eigenvalues --- 0.51598 0.53064 0.53543 0.54738 0.59358 Eigenvalues --- 0.62727 0.63793 1.25456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.55979171D-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: 0.33788 0.66212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 -0.00000 0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 0.00000 2.61599 R12 2.50838 0.00000 -0.00000 0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 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-0.00000 3.14112 D98 -0.00231 0.00000 0.00000 -0.00000 0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 -0.00000 0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 -0.00000 0.00000 -0.00000 0.01176 D103 0.00400 0.00000 -0.00000 0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 -0.00000 0.00000 -0.00000 -3.13080 D105 3.13734 0.00000 0.00000 -0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 -0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 -0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 -0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 -0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 -0.00000 0.00000 -0.00550 D113 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 -0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D121 0.00141 0.00000 -0.00000 0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 -0.00000 0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.564378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801154 2.573665 2 9 0 -3.571807 -1.088434 1.762075 3 9 0 -7.055757 -1.114350 -1.388145 4 8 0 -0.881493 0.248942 -1.298832 5 7 0 -2.097695 2.061157 0.693430 6 7 0 1.545450 -1.031312 0.247030 7 7 0 -1.780920 2.763222 -0.430092 8 7 0 -3.429267 3.811262 0.714028 9 7 0 8.644191 1.043176 -1.642077 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588491 0.252272 12 6 0 -1.417773 0.807713 0.993750 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813846 -2.555117 -0.943457 15 6 0 0.473756 -1.417741 0.869462 16 6 0 -3.985248 -0.883652 0.479318 17 6 0 -3.549059 -0.283559 -1.777165 18 6 0 2.657254 -1.002422 1.071295 19 6 0 -5.327665 -1.107730 0.209041 20 6 0 -4.888880 -0.495668 -2.100924 21 6 0 -3.082336 2.703242 1.354400 22 6 0 2.414600 -1.387445 2.368535 23 6 0 -5.757331 -0.904314 -1.097019 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610168 3.797928 -0.369601 26 6 0 5.138489 -0.616802 1.258707 27 6 0 4.007941 -0.103740 -0.816660 28 6 0 6.344636 -0.202515 0.711601 29 6 0 5.210080 0.312403 -1.373797 30 6 0 6.390328 0.267280 -0.612926 31 6 0 7.633469 0.695271 -1.181392 32 1 0 -1.542249 -2.027670 1.017396 33 1 0 -0.355614 1.018408 1.134291 34 1 0 -1.835896 0.425654 1.924257 35 1 0 -0.157223 -2.147935 -1.712959 36 1 0 -1.803881 -2.721143 -1.375111 37 1 0 -0.415028 -3.519414 -0.617075 38 1 0 -1.049491 1.210158 -1.366280 39 1 0 -2.849504 0.027233 -2.543516 40 1 0 -6.008121 -1.427820 0.988360 41 1 0 -5.258939 -0.349809 -3.109118 42 1 0 -3.501921 2.336900 2.280671 43 1 0 3.102666 -1.446918 3.198618 44 1 0 -2.616097 4.564912 -1.131405 45 1 0 5.127374 -0.983341 2.279616 46 1 0 3.094390 -0.070004 -1.398055 47 1 0 7.254713 -0.241915 1.300135 48 1 0 5.242808 0.674013 -2.395826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676225 4.289000 6.323613 0.000000 5 N 5.154890 3.637985 6.244932 2.955061 0.000000 6 N 2.575969 5.337129 8.755653 3.149412 4.799495 7 N 6.022560 4.779972 6.616444 2.808075 1.362184 8 N 7.241517 5.012558 6.467783 4.820050 2.199176 9 N 9.388879 12.859340 15.849535 9.564898 11.039882 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742963 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267837 10.020177 4.439160 5.669024 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039661 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024474 10.191903 5.195342 5.921119 23 C 7.526503 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643280 11.181130 5.223400 6.599256 25 C 7.163518 5.417132 6.703071 4.055501 2.099770 26 C 4.730119 8.737567 12.488115 6.597780 7.736496 27 C 4.997736 8.066727 11.124448 4.925794 6.651763 28 C 6.107512 10.011204 13.594518 7.514160 8.740567 29 C 6.318623 9.429612 12.348546 6.092365 7.793276 30 C 6.798876 10.330669 13.539094 7.304121 8.773317 31 C 8.227312 11.721938 14.801717 8.527460 10.003807 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353849 3.895741 7.470158 2.605516 2.077627 34 H 3.475207 2.309145 6.371073 3.366068 2.063576 35 H 4.395667 4.985759 6.983092 2.537930 5.222317 36 H 4.792827 3.953889 5.492191 3.110952 5.218773 37 H 3.807223 4.640612 7.104799 3.857835 5.974243 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896138 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941741 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243118 6.754725 44 H 8.099241 6.422300 7.213218 4.654512 3.141266 45 H 4.460954 8.715197 12.723927 7.101429 7.999161 46 H 4.925315 7.447269 10.203737 3.989890 5.989483 47 H 6.807331 10.869385 14.586896 8.555315 9.650894 48 H 7.140770 9.904131 12.468696 6.236277 8.083975 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633109 10.635337 12.608804 0.000000 10 C 3.240263 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457982 11.854984 1.542537 14 C 3.050495 5.429872 7.079440 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733543 12.950510 2.585603 17 C 5.532678 3.771445 4.794575 12.265962 2.559821 18 C 1.384325 6.010959 7.768200 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257131 3.879800 20 C 6.870255 4.803275 5.348277 13.628008 3.857593 21 C 6.048931 2.209455 1.325951 12.216633 3.628888 22 C 2.320137 6.531672 7.994670 7.797482 4.856443 23 C 7.426521 5.450455 5.562053 14.542821 4.347263 24 C 2.461847 6.697405 8.586076 5.409885 5.568064 25 C 6.400856 1.327376 1.358438 11.656262 4.163058 26 C 3.755694 7.883833 9.659756 4.843555 6.864714 27 C 2.838255 6.471462 8.542969 4.846807 5.615132 28 C 4.892333 8.724891 10.565965 3.518451 7.959421 29 C 4.226365 7.468010 9.551929 3.521239 6.906411 30 C 5.089077 8.545902 10.523548 2.596356 7.985696 31 C 6.487330 9.668071 11.648440 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933024 2.742840 4.174207 9.418350 2.165306 34 H 4.045905 3.318163 3.932662 11.087484 2.198709 35 H 2.826216 5.329315 7.218627 9.362323 2.845344 36 H 4.087162 5.565236 7.048312 11.108716 2.785481 37 H 3.283414 6.432118 8.037182 10.194965 3.518417 38 H 3.789549 1.955363 4.093502 9.699042 1.947386 39 H 5.312560 3.618573 5.026589 11.573667 2.720136 40 H 7.600212 6.119320 5.845830 15.090237 4.741281 41 H 7.617604 5.381892 5.939584 14.049542 4.727916 42 H 6.399727 3.239110 2.152532 12.829253 4.032850 43 H 3.362963 7.398799 8.745730 7.767972 5.879042 44 H 7.108888 2.106050 2.152872 11.809212 5.000804 45 H 4.118724 8.312868 9.932542 5.643975 7.164553 46 H 2.455532 5.721256 7.879291 5.665598 4.826108 47 H 5.858998 9.678181 11.441993 3.498389 8.941528 48 H 4.854202 7.586940 9.732339 3.503402 7.224494 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947125 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625564 6.236000 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214094 6.554167 24 C 4.957893 5.563963 7.076570 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714464 8.378522 6.636029 4.748973 27 C 5.233978 5.791953 7.081820 5.410634 4.130384 28 C 7.386266 7.832955 9.479924 7.714780 5.997410 29 C 6.598499 7.055427 8.351331 6.685473 5.518910 30 C 7.568436 7.989989 9.476288 7.744372 6.327921 31 C 8.945428 9.309612 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158977 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895030 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647553 43 H 4.968836 5.511731 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384032 6.906539 8.651697 6.939508 4.881946 46 H 4.577293 5.181770 6.231813 4.653682 3.718300 47 H 8.327267 8.741144 10.466007 8.688283 6.895609 48 H 7.057959 7.474654 8.593900 7.015676 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352644 6.837761 4.569120 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844908 1.474387 9.298040 9.216260 25 C 4.952646 4.418290 7.270850 5.637827 5.159939 26 C 9.160854 9.208749 2.518006 10.530108 10.575912 27 C 8.135042 7.619919 2.489249 9.445295 8.997576 28 C 10.354923 10.202242 3.790253 11.718131 11.583960 29 C 9.456143 8.788651 3.771493 10.750173 10.157297 30 C 10.496200 10.022489 4.287725 11.826987 11.402489 31 C 11.842531 11.241085 5.720094 13.159601 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628373 5.486150 5.771442 34 H 2.902042 4.139859 4.791174 4.181588 5.135331 35 H 4.588928 3.870991 4.121353 5.613339 5.026836 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571191 4.651744 4.315642 5.534680 5.600018 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830638 7.109789 4.414801 5.398654 43 H 7.612516 8.387924 2.218439 8.951151 9.636121 44 H 5.844302 4.979468 7.978428 6.428706 5.631605 45 H 9.289289 9.603523 2.749890 10.658827 10.943139 46 H 7.369385 6.657683 2.675478 8.636588 8.025448 47 H 11.288148 11.233566 4.665551 12.659240 12.613423 48 H 9.790291 8.865473 4.638583 11.031538 10.203246 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804306 2.546449 9.844818 0.000000 25 C 2.096058 7.722291 5.704809 7.931756 0.000000 26 C 8.866443 3.040588 11.151278 1.406465 9.065479 27 C 7.928725 3.785776 9.802044 1.406135 7.695599 28 C 9.885566 4.426587 12.256478 2.431518 9.867171 29 C 9.051150 4.970838 11.038166 2.431243 8.620532 30 C 9.976755 5.237713 12.213624 2.813532 9.671277 31 C 11.193331 6.646524 13.486264 4.245917 10.733945 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871121 6.152573 4.633058 3.882066 34 H 2.658149 4.642352 5.125873 6.040112 4.151326 35 H 6.441963 4.883770 5.769505 4.927686 6.570756 36 H 6.205532 5.795620 4.359814 6.424047 6.645257 37 H 7.051432 4.633137 5.967353 5.385286 7.643519 38 H 3.709967 5.718069 5.167906 5.629196 3.182080 39 H 4.733813 7.337599 3.378697 7.476989 4.359051 40 H 5.075419 8.535148 2.164661 10.006482 6.379544 41 H 5.829384 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991688 5.196261 8.194217 3.154959 43 H 7.673279 1.079819 9.861363 2.953570 8.536806 44 H 3.140449 8.543305 6.307216 8.497092 1.081039 45 H 9.046892 2.744148 11.396698 2.166607 9.473565 46 H 7.308820 4.047835 8.896048 2.148702 6.968543 47 H 10.748556 5.087279 13.247582 3.414328 10.790005 48 H 9.353608 5.911641 11.188435 3.414062 8.691010 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153851 8.101090 7.535760 8.417275 33 H 5.733634 4.909790 6.823685 6.145396 7.008900 34 H 7.083200 6.476367 8.293748 7.780473 8.610060 35 H 6.262566 4.725535 7.206755 5.914071 7.064967 36 H 7.717626 6.398433 8.780444 7.641862 8.755379 37 H 6.541045 5.591898 7.645931 6.848160 7.787936 38 H 6.965590 5.254144 7.809376 6.323626 7.537072 39 H 8.870159 7.072747 9.756064 8.149016 9.442420 40 H 11.179345 10.263177 12.416464 11.595525 12.615824 41 H 11.280767 9.549397 12.217306 10.632508 11.929677 42 H 9.188333 8.482230 10.289087 9.661920 10.512508 43 H 2.932050 4.329677 4.271318 5.333233 5.317430 44 H 9.627897 8.110072 10.315996 8.910198 9.992704 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969284 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483430 4.864426 4.903142 1.774367 38 H 8.700177 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314121 4.552821 4.598602 3.559433 40 H 13.975275 4.506071 6.160858 4.660336 6.484496 41 H 13.077557 5.801476 6.627303 6.136239 5.586593 42 H 11.776152 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722179 5.433224 5.936488 44 H 10.955830 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867873 5.948270 7.113275 6.724871 46 H 4.608234 5.582587 4.415874 5.965833 3.871686 47 H 2.679506 8.980835 7.715762 9.136430 8.224867 48 H 2.681522 8.061400 6.627417 8.296557 6.131071 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993427 6.183436 6.090261 4.956631 0.000000 41 H 4.535133 6.302392 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703639 43 H 6.827653 5.588285 6.718538 8.400807 9.375076 44 H 7.335236 8.394378 3.709959 4.758053 7.205004 45 H 8.026162 6.748386 7.500510 9.376271 11.218919 46 H 5.569751 4.982407 4.337231 6.054042 9.507595 47 H 9.765328 8.558191 8.841837 10.813940 13.319397 48 H 7.888268 7.263601 6.398472 8.119461 11.935402 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920342 4.170250 9.359244 0.000000 45 H 11.718162 9.246012 2.271323 10.118276 0.000000 46 H 8.531362 7.927014 4.798475 7.359566 4.300287 47 H 13.268182 11.104815 4.721838 11.245037 2.456556 48 H 10.575618 10.055104 6.354239 8.860036 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565117053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3143 331. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1630 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000251 -0.000000770 -0.000000651 2 9 0.000000127 -0.000000842 -0.000000251 3 9 0.000000045 -0.000000089 -0.000000123 4 8 -0.000000072 0.000000377 0.000000144 5 7 -0.000000110 -0.000000330 0.000000671 6 7 0.000000029 0.000000025 -0.000000403 7 7 -0.000000308 -0.000000042 0.000001122 8 7 -0.000000391 -0.000000373 0.000001403 9 7 -0.000000176 0.000001186 0.000000134 10 6 -0.000000005 -0.000000055 0.000000052 11 6 0.000000137 -0.000000150 -0.000000455 12 6 -0.000000070 -0.000000390 0.000000345 13 6 0.000000024 -0.000000098 0.000000016 14 6 0.000000157 0.000000250 -0.000000764 15 6 0.000000045 -0.000000262 -0.000000391 16 6 0.000000039 -0.000000474 -0.000000142 17 6 -0.000000015 0.000000312 0.000000053 18 6 0.000000147 -0.000000167 -0.000000306 19 6 0.000000114 -0.000000468 -0.000000193 20 6 -0.000000077 0.000000300 0.000000006 21 6 -0.000000072 -0.000000851 0.000001031 22 6 0.000000140 -0.000000588 -0.000000450 23 6 0.000000031 -0.000000100 -0.000000033 24 6 0.000000083 0.000000124 -0.000000222 25 6 -0.000000184 -0.000000150 0.000001242 26 6 0.000000150 -0.000000001 -0.000000336 27 6 -0.000000048 0.000000582 -0.000000152 28 6 -0.000000002 0.000000241 -0.000000213 29 6 -0.000000054 0.000000869 -0.000000057 30 6 -0.000000064 0.000000657 0.000000018 31 6 -0.000000005 0.000001009 -0.000000027 32 1 0.000000194 -0.000000451 -0.000000599 33 1 -0.000000080 -0.000000407 0.000000372 34 1 0.000000032 -0.000000763 0.000000207 35 1 0.000000112 0.000000546 -0.000000676 36 1 0.000000160 0.000000309 -0.000000805 37 1 0.000000247 0.000000166 -0.000001109 38 1 -0.000000133 0.000000357 0.000000444 39 1 -0.000000077 0.000000613 0.000000111 40 1 0.000000143 -0.000000781 -0.000000267 41 1 -0.000000071 0.000000611 0.000000062 42 1 -0.000000139 -0.000001008 0.000000922 43 1 0.000000195 -0.000000800 -0.000000549 44 1 -0.000000410 0.000000201 0.000001588 45 1 0.000000132 -0.000000359 -0.000000459 46 1 -0.000000076 0.000000705 -0.000000103 47 1 0.000000036 0.000000127 -0.000000287 48 1 -0.000000133 0.000001201 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001588 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000026 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 50 DE= -2.27D-11 DEPred=-1.56D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00108 0.00241 0.00300 0.00451 0.00579 Eigenvalues --- 0.00674 0.00956 0.01235 0.01408 0.01455 Eigenvalues --- 0.01747 0.01848 0.01926 0.01997 0.02018 Eigenvalues --- 0.02082 0.02091 0.02111 0.02123 0.02130 Eigenvalues --- 0.02139 0.02149 0.02162 0.02180 0.02193 Eigenvalues --- 0.02202 0.02227 0.02234 0.02251 0.02388 Eigenvalues --- 0.02444 0.02506 0.02706 0.02865 0.03808 Eigenvalues --- 0.04741 0.04878 0.05190 0.05528 0.05612 Eigenvalues --- 0.05622 0.05821 0.05945 0.06405 0.07193 Eigenvalues --- 0.07810 0.08083 0.08270 0.09418 0.12375 Eigenvalues --- 0.14314 0.15137 0.15407 0.15980 0.15999 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16024 0.16095 0.16106 0.16436 0.17378 Eigenvalues --- 0.18003 0.18692 0.20063 0.21102 0.21949 Eigenvalues --- 0.22437 0.22715 0.23069 0.23968 0.24107 Eigenvalues --- 0.24199 0.24458 0.24780 0.24985 0.25006 Eigenvalues --- 0.25177 0.25662 0.25769 0.25976 0.26499 Eigenvalues --- 0.27027 0.27276 0.28170 0.29131 0.30767 Eigenvalues --- 0.31652 0.31833 0.33099 0.34201 0.34427 Eigenvalues --- 0.34537 0.34652 0.34694 0.34840 0.35165 Eigenvalues --- 0.35251 0.35433 0.35490 0.35525 0.35545 Eigenvalues --- 0.35629 0.35698 0.35719 0.35960 0.36114 Eigenvalues --- 0.36162 0.40719 0.41060 0.41471 0.41960 Eigenvalues --- 0.42404 0.42796 0.43953 0.44504 0.45384 Eigenvalues --- 0.45648 0.46150 0.46635 0.46884 0.47142 Eigenvalues --- 0.47180 0.48057 0.48860 0.49351 0.50798 Eigenvalues --- 0.51600 0.53023 0.53536 0.54748 0.59516 Eigenvalues --- 0.62657 0.63871 1.25568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.78938158D-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: 0.72569 0.27431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 -0.00000 0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 -0.00000 0.00000 -0.00000 2.54572 R5 2.67082 0.00000 -0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 -0.00000 0.00000 2.45321 R11 2.61599 0.00000 -0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 -0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90973 0.00000 -0.00000 0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 -0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 -0.00000 0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 0.00000 2.06065 R27 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 -0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 -0.00000 0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R38 2.04251 0.00000 -0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 -0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 0.00000 2.62240 R44 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 -0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 -0.00000 0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 -0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 -0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 0.00000 2.09993 A4 1.90567 0.00000 -0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 -0.00000 0.00000 -0.00000 2.27730 A6 1.96464 0.00000 -0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 -0.00000 0.00000 1.79147 A8 1.79188 -0.00000 -0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 -0.00000 0.00000 1.93156 A12 1.91947 0.00000 -0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 -0.00000 0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 -0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 -0.00000 0.00000 0.00000 1.85254 A18 1.91733 -0.00000 -0.00000 0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 0.00000 1.87042 A21 1.95483 -0.00000 -0.00000 0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 -0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 -0.00000 0.00000 1.87405 A24 1.89339 0.00000 -0.00000 0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 -0.00000 0.00000 1.94172 A26 1.90827 -0.00000 -0.00000 0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 -0.00000 0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 -0.00000 0.00000 1.92374 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 0.00000 1.90027 A34 1.89688 -0.00000 -0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 0.00000 2.10745 A38 2.19657 -0.00000 -0.00000 0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 -0.00000 0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 -0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 A44 2.09423 0.00000 -0.00000 0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 -0.00000 0.00000 -0.00000 2.21070 A48 2.04708 0.00000 0.00000 -0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 -0.00000 -0.00000 0.00000 -0.00000 2.12378 A51 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 -0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 0.00000 0.00000 1.93071 A55 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0.00000 0.00000 2.07277 A74 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 0.00000 -0.00000 0.00000 -0.00000 2.09366 A76 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 -0.00000 0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 0.00000 2.08698 A82 2.09656 0.00000 -0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 -0.00000 -0.00000 0.00000 -0.00000 3.14047 A85 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 -0.00000 -0.00000 0.00000 0.00000 0.00624 D2 3.11634 -0.00000 -0.00000 0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 0.00000 -0.00000 -0.00000 -0.00000 3.13391 D5 -2.78352 -0.00000 -0.00000 0.00000 -0.00000 -2.78352 D6 -0.70597 0.00000 -0.00000 0.00000 -0.00000 -0.70597 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.808425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801152 2.573666 2 9 0 -3.571808 -1.088432 1.762076 3 9 0 -7.055757 -1.114352 -1.388145 4 8 0 -0.881493 0.248941 -1.298832 5 7 0 -2.097696 2.061158 0.693429 6 7 0 1.545450 -1.031312 0.247031 7 7 0 -1.780920 2.763222 -0.430094 8 7 0 -3.429268 3.811263 0.714024 9 7 0 8.644191 1.043176 -1.642078 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588491 0.252274 12 6 0 -1.417774 0.807714 0.993750 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813846 -2.555118 -0.943454 15 6 0 0.473756 -1.417740 0.869464 16 6 0 -3.985248 -0.883652 0.479318 17 6 0 -3.549058 -0.283561 -1.777165 18 6 0 2.657254 -1.002421 1.071296 19 6 0 -5.327665 -1.107730 0.209041 20 6 0 -4.888879 -0.495670 -2.100924 21 6 0 -3.082337 2.703243 1.354397 22 6 0 2.414601 -1.387443 2.368536 23 6 0 -5.757331 -0.904315 -1.097019 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610168 3.797927 -0.369604 26 6 0 5.138491 -0.616813 1.258703 27 6 0 4.007939 -0.103731 -0.816657 28 6 0 6.344638 -0.202525 0.711597 29 6 0 5.210078 0.312413 -1.373794 30 6 0 6.390328 0.267281 -0.612926 31 6 0 7.633469 0.695272 -1.181393 32 1 0 -1.542248 -2.027669 1.017398 33 1 0 -0.355614 1.018409 1.134291 34 1 0 -1.835897 0.425656 1.924257 35 1 0 -0.157223 -2.147936 -1.712956 36 1 0 -1.803881 -2.721144 -1.375108 37 1 0 -0.415028 -3.519414 -0.617072 38 1 0 -1.049491 1.210157 -1.366281 39 1 0 -2.849503 0.027231 -2.543517 40 1 0 -6.008121 -1.427820 0.988360 41 1 0 -5.258938 -0.349812 -3.109119 42 1 0 -3.501923 2.336902 2.280669 43 1 0 3.102667 -1.446914 3.198619 44 1 0 -2.616097 4.564911 -1.131409 45 1 0 5.127378 -0.983360 2.279609 46 1 0 3.094387 -0.069987 -1.398049 47 1 0 7.254716 -0.241932 1.300129 48 1 0 5.242804 0.674030 -2.395820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676225 4.289000 6.323613 0.000000 5 N 5.154890 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799495 7 N 6.022560 4.779971 6.616444 2.808074 1.362184 8 N 7.241518 5.012558 6.467783 4.820050 2.199176 9 N 9.388879 12.859340 15.849535 9.564898 11.039882 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392176 2.404639 3.867677 12 C 3.742964 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020177 4.439160 5.669025 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039662 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195341 5.921119 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643281 11.181129 5.223400 6.599257 25 C 7.163518 5.417132 6.703072 4.055501 2.099770 26 C 4.730119 8.737570 12.488116 6.597782 7.736502 27 C 4.997736 8.066726 11.124447 4.925791 6.651758 28 C 6.107512 10.011206 13.594519 7.514161 8.740572 29 C 6.318623 9.429611 12.348545 6.092363 7.793271 30 C 6.798876 10.330670 13.539093 7.304120 8.773317 31 C 8.227312 11.721938 14.801717 8.527460 10.003807 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353849 3.895741 7.470158 2.605516 2.077627 34 H 3.475208 2.309145 6.371073 3.366068 2.063576 35 H 4.395667 4.985758 6.983091 2.537930 5.222317 36 H 4.792827 3.953889 5.492190 3.110952 5.218773 37 H 3.807223 4.640612 7.104798 3.857835 5.974242 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896138 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941742 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243117 6.754725 44 H 8.099241 6.422299 7.213218 4.654512 3.141266 45 H 4.460954 8.715200 12.723928 7.101432 7.999171 46 H 4.925315 7.447266 10.203735 3.989885 5.989473 47 H 6.807331 10.869388 14.586897 8.555317 9.650903 48 H 7.140770 9.904128 12.468694 6.236273 8.083967 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635337 12.608804 0.000000 10 C 3.240263 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457982 11.854984 1.542537 14 C 3.050494 5.429871 7.079440 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950510 2.585603 17 C 5.532678 3.771445 4.794575 12.265961 2.559821 18 C 1.384325 6.010959 7.768201 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257131 3.879799 20 C 6.870255 4.803276 5.348277 13.628007 3.857593 21 C 6.048932 2.209455 1.325951 12.216633 3.628888 22 C 2.320137 6.531673 7.994670 7.797482 4.856443 23 C 7.426521 5.450455 5.562053 14.542821 4.347264 24 C 2.461847 6.697405 8.586078 5.409885 5.568065 25 C 6.400856 1.327376 1.358438 11.656262 4.163058 26 C 3.755694 7.883839 9.659763 4.843555 6.864716 27 C 2.838255 6.471456 8.542963 4.846807 5.615130 28 C 4.892333 8.724896 10.565971 3.518451 7.959422 29 C 4.226366 7.468004 9.551923 3.521239 6.906409 30 C 5.089077 8.545902 10.523548 2.596356 7.985696 31 C 6.487331 9.668071 11.648440 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933025 2.742840 4.174207 9.418350 2.165306 34 H 4.045906 3.318163 3.932662 11.087484 2.198709 35 H 2.826216 5.329315 7.218626 9.362323 2.845344 36 H 4.087161 5.565236 7.048312 11.108716 2.785481 37 H 3.283413 6.432118 8.037182 10.194965 3.518417 38 H 3.789549 1.955363 4.093502 9.699041 1.947386 39 H 5.312560 3.618573 5.026589 11.573666 2.720136 40 H 7.600212 6.119320 5.845830 15.090237 4.741281 41 H 7.617604 5.381892 5.939584 14.049541 4.727916 42 H 6.399728 3.239110 2.152532 12.829253 4.032850 43 H 3.362963 7.398799 8.745730 7.767971 5.879042 44 H 7.108888 2.106050 2.152872 11.809211 5.000804 45 H 4.118723 8.312878 9.932555 5.643975 7.164556 46 H 2.455533 5.721244 7.879279 5.665598 4.826104 47 H 5.858998 9.678190 11.442003 3.498389 8.941530 48 H 4.854203 7.586930 9.732328 3.503402 7.224491 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459648 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214094 6.554167 24 C 4.957893 5.563964 7.076570 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194404 6.714469 8.378524 6.636026 4.748973 27 C 5.233978 5.791949 7.081818 5.410637 4.130384 28 C 7.386266 7.832959 9.479925 7.714777 5.997410 29 C 6.598499 7.055424 8.351329 6.685475 5.518910 30 C 7.568435 7.989989 9.476288 7.744372 6.327921 31 C 8.945428 9.309612 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895030 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968837 5.511731 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384031 6.906547 8.651700 6.939503 4.881945 46 H 4.577293 5.181762 6.231810 4.653688 3.718300 47 H 8.327267 8.741151 10.466008 8.688279 6.895608 48 H 7.057959 7.474648 8.593897 7.015680 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352644 6.837763 4.569120 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844908 1.474387 9.298040 9.216260 25 C 4.952646 4.418290 7.270851 5.637827 5.159939 26 C 9.160855 9.208750 2.518006 10.530110 10.575913 27 C 8.135040 7.619917 2.489249 9.445294 8.997574 28 C 10.354924 10.202242 3.790253 11.718132 11.583960 29 C 9.456142 8.788649 3.771493 10.750171 10.157296 30 C 10.496200 10.022488 4.287725 11.826987 11.402488 31 C 11.842531 11.241084 5.720094 13.159601 12.612418 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791175 4.181588 5.135331 35 H 4.588928 3.870991 4.121352 5.613339 5.026836 36 H 3.402005 3.024749 5.370347 4.186847 3.872565 37 H 4.571191 4.651743 4.315641 5.534680 5.600018 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830638 7.109791 4.414801 5.398654 43 H 7.612516 8.387924 2.218439 8.951151 9.636121 44 H 5.844301 4.979467 7.978429 6.428706 5.631605 45 H 9.289292 9.603525 2.749890 10.658829 10.943141 46 H 7.369382 6.657680 2.675478 8.636585 8.025446 47 H 11.288151 11.233567 4.665551 12.659241 12.613424 48 H 9.790289 8.865470 4.638583 11.031536 10.203244 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804307 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704809 7.931757 0.000000 26 C 8.866450 3.040589 11.151279 1.406465 9.065486 27 C 7.928720 3.785776 9.802043 1.406135 7.695592 28 C 9.885572 4.426587 12.256479 2.431518 9.867177 29 C 9.051145 4.970838 11.038165 2.431243 8.620525 30 C 9.976755 5.237712 12.213623 2.813532 9.671277 31 C 11.193331 6.646524 13.486264 4.245917 10.733945 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871121 6.152573 4.633059 3.882066 34 H 2.658149 4.642353 5.125873 6.040114 4.151326 35 H 6.441963 4.883770 5.769505 4.927685 6.570755 36 H 6.205532 5.795620 4.359813 6.424046 6.645256 37 H 7.051432 4.633137 5.967352 5.385286 7.643518 38 H 3.709967 5.718069 5.167906 5.629197 3.182080 39 H 4.733813 7.337599 3.378697 7.476989 4.359051 40 H 5.075419 8.535149 2.164661 10.006482 6.379544 41 H 5.829384 9.484966 2.145790 9.896384 5.632465 42 H 1.080850 6.991689 5.196261 8.194219 3.154959 43 H 7.673280 1.079819 9.861363 2.953570 8.536806 44 H 3.140449 8.543305 6.307216 8.497093 1.081039 45 H 9.046904 2.744148 11.396699 2.166607 9.473577 46 H 7.308809 4.047834 8.896046 2.148702 6.968530 47 H 10.748566 5.087279 13.247583 3.414328 10.790015 48 H 9.353599 5.911641 11.188433 3.414062 8.690999 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733640 4.909786 6.823689 6.145392 7.008901 34 H 7.083205 6.476364 8.293752 7.780471 8.610061 35 H 6.262562 4.725537 7.206753 5.914073 7.064967 36 H 7.717623 6.398435 8.780441 7.641864 8.755379 37 H 6.541040 5.591902 7.645927 6.848163 7.787935 38 H 6.965593 5.254140 7.809379 6.323623 7.537072 39 H 8.870159 7.072745 9.756065 8.149014 9.442419 40 H 11.179346 10.263175 12.416466 11.595524 12.615824 41 H 11.280767 9.549396 12.217305 10.632506 11.929676 42 H 9.188340 8.482225 10.289093 9.661915 10.512509 43 H 2.932051 4.329677 4.271319 5.333232 5.317429 44 H 9.627904 8.110065 10.316002 8.910191 9.992704 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969285 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483430 4.864426 4.903142 1.774367 38 H 8.700177 4.050710 2.602132 3.472969 3.491864 39 H 10.592184 4.314121 4.552821 4.598602 3.559432 40 H 13.975275 4.506071 6.160858 4.660336 6.484496 41 H 13.077556 5.801476 6.627303 6.136239 5.586593 42 H 11.776152 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164324 4.722179 5.433224 5.936488 44 H 10.955830 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867872 5.948280 7.113283 6.724866 46 H 4.608234 5.582588 4.415865 5.965826 3.871693 47 H 2.679506 8.980834 7.715769 9.136436 8.224863 48 H 2.681522 8.061400 6.627410 8.296552 6.131076 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535133 6.302392 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703639 43 H 6.827654 5.588285 6.718538 8.400807 9.375077 44 H 7.335236 8.394377 3.709959 4.758053 7.205004 45 H 8.026157 6.748377 7.500516 9.376272 11.218922 46 H 5.569756 4.982415 4.337223 6.054038 9.507592 47 H 9.765325 8.558185 8.841842 10.813941 13.319399 48 H 7.888272 7.263607 6.398466 8.119459 11.935400 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666844 0.000000 44 H 5.920342 4.170250 9.359243 0.000000 45 H 11.718162 9.246024 2.271325 10.118288 0.000000 46 H 8.531360 7.927003 4.798474 7.359552 4.300287 47 H 13.268182 11.104825 4.721839 11.245047 2.456556 48 H 10.575615 10.055095 6.354238 8.860024 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565087540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2235. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 821 242. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000190 -0.000000747 -0.000000559 2 9 0.000000129 -0.000000853 -0.000000213 3 9 0.000000019 -0.000000095 -0.000000123 4 8 -0.000000063 0.000000355 0.000000143 5 7 -0.000000160 -0.000000390 0.000000796 6 7 0.000000071 0.000000056 -0.000000335 7 7 -0.000000223 0.000000008 0.000000961 8 7 -0.000000262 -0.000000527 0.000001380 9 7 -0.000000118 0.000001207 0.000000103 10 6 -0.000000005 -0.000000076 -0.000000003 11 6 0.000000124 -0.000000157 -0.000000463 12 6 -0.000000034 -0.000000446 0.000000331 13 6 -0.000000001 -0.000000074 -0.000000059 14 6 0.000000160 0.000000246 -0.000000786 15 6 0.000000152 -0.000000278 -0.000000465 16 6 0.000000111 -0.000000453 -0.000000138 17 6 -0.000000033 0.000000301 0.000000063 18 6 0.000000088 -0.000000129 -0.000000391 19 6 0.000000076 -0.000000486 -0.000000154 20 6 -0.000000009 0.000000315 0.000000015 21 6 -0.000000186 -0.000000659 0.000000998 22 6 0.000000177 -0.000000621 -0.000000499 23 6 0.000000033 -0.000000079 -0.000000114 24 6 0.000000049 0.000000148 -0.000000300 25 6 -0.000000325 -0.000000065 0.000001363 26 6 0.000000079 -0.000000015 -0.000000325 27 6 0.000000008 0.000000583 -0.000000132 28 6 0.000000047 0.000000281 -0.000000284 29 6 -0.000000028 0.000000840 0.000000016 30 6 -0.000000041 0.000000704 -0.000000107 31 6 -0.000000208 0.000000932 0.000000085 32 1 0.000000180 -0.000000452 -0.000000581 33 1 -0.000000046 -0.000000396 0.000000376 34 1 0.000000016 -0.000000771 0.000000227 35 1 0.000000102 0.000000544 -0.000000660 36 1 0.000000165 0.000000309 -0.000000801 37 1 0.000000244 0.000000170 -0.000001105 38 1 -0.000000142 0.000000360 0.000000462 39 1 -0.000000094 0.000000606 0.000000135 40 1 0.000000126 -0.000000789 -0.000000247 41 1 -0.000000075 0.000000608 0.000000079 42 1 -0.000000114 -0.000001012 0.000000891 43 1 0.000000206 -0.000000810 -0.000000528 44 1 -0.000000391 0.000000162 0.000001602 45 1 0.000000136 -0.000000351 -0.000000431 46 1 -0.000000036 0.000000689 -0.000000078 47 1 0.000000043 0.000000135 -0.000000261 48 1 -0.000000135 0.000001173 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001602 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000013 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 51 DE= -2.36D-11 DEPred=-1.81D-12 R= 1.31D+01 Trust test= 1.31D+01 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00241 0.00310 0.00467 0.00575 Eigenvalues --- 0.00672 0.00954 0.01222 0.01407 0.01456 Eigenvalues --- 0.01747 0.01849 0.01925 0.01997 0.02018 Eigenvalues --- 0.02082 0.02090 0.02110 0.02123 0.02130 Eigenvalues --- 0.02139 0.02149 0.02162 0.02180 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02251 0.02384 Eigenvalues --- 0.02443 0.02497 0.02705 0.02870 0.03808 Eigenvalues --- 0.04747 0.04871 0.05190 0.05528 0.05613 Eigenvalues --- 0.05621 0.05821 0.05941 0.06410 0.07177 Eigenvalues --- 0.07796 0.08086 0.08257 0.09416 0.12367 Eigenvalues --- 0.14260 0.15113 0.15402 0.15981 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16012 Eigenvalues --- 0.16016 0.16092 0.16106 0.16438 0.17380 Eigenvalues --- 0.18019 0.18702 0.19984 0.20935 0.21948 Eigenvalues --- 0.22435 0.22708 0.23063 0.23943 0.24109 Eigenvalues --- 0.24187 0.24459 0.24776 0.24959 0.25006 Eigenvalues --- 0.25178 0.25637 0.25763 0.25975 0.26517 Eigenvalues --- 0.27044 0.27315 0.28147 0.29120 0.30761 Eigenvalues --- 0.31613 0.31836 0.32958 0.34229 0.34426 Eigenvalues --- 0.34538 0.34651 0.34696 0.34838 0.35179 Eigenvalues --- 0.35279 0.35434 0.35485 0.35521 0.35544 Eigenvalues --- 0.35631 0.35688 0.35722 0.35960 0.36111 Eigenvalues --- 0.36125 0.40622 0.41032 0.41364 0.41942 Eigenvalues --- 0.42461 0.42769 0.43998 0.44415 0.45381 Eigenvalues --- 0.45646 0.46154 0.46600 0.46942 0.47146 Eigenvalues --- 0.47220 0.48049 0.48848 0.49434 0.50893 Eigenvalues --- 0.51599 0.53094 0.53540 0.54771 0.59452 Eigenvalues --- 0.62715 0.63796 1.25490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.49565311D-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= 1.03385798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 -0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 -0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 -0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 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3.13250 D84 -0.00825 0.00000 0.00000 0.00000 0.00000 -0.00825 D85 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D86 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D87 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D88 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D89 -3.05553 -0.00000 0.00000 -0.00002 -0.00002 -3.05555 D90 0.08704 -0.00000 0.00000 -0.00002 -0.00002 0.08702 D91 0.09068 -0.00000 0.00000 -0.00002 -0.00002 0.09066 D92 -3.04994 -0.00000 0.00000 -0.00002 -0.00002 -3.04995 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 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-0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.060293D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801155 2.573664 2 9 0 -3.571807 -1.088435 1.762074 3 9 0 -7.055757 -1.114349 -1.388145 4 8 0 -0.881493 0.248943 -1.298832 5 7 0 -2.097695 2.061157 0.693432 6 7 0 1.545450 -1.031313 0.247030 7 7 0 -1.780920 2.763222 -0.430091 8 7 0 -3.429267 3.811262 0.714031 9 7 0 8.644191 1.043174 -1.642078 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588491 0.252271 12 6 0 -1.417774 0.807712 0.993751 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813846 -2.555117 -0.943459 15 6 0 0.473756 -1.417741 0.869461 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549059 -0.283558 -1.777165 18 6 0 2.657254 -1.002422 1.071294 19 6 0 -5.327665 -1.107730 0.209040 20 6 0 -4.888880 -0.495666 -2.100924 21 6 0 -3.082336 2.703241 1.354402 22 6 0 2.414600 -1.387446 2.368534 23 6 0 -5.757332 -0.904313 -1.097019 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610168 3.797928 -0.369598 26 6 0 5.138488 -0.616795 1.258709 27 6 0 4.007943 -0.103747 -0.816663 28 6 0 6.344635 -0.202508 0.711603 29 6 0 5.210081 0.312395 -1.373800 30 6 0 6.390328 0.267280 -0.612926 31 6 0 7.633469 0.695270 -1.181393 32 1 0 -1.542248 -2.027670 1.017395 33 1 0 -0.355614 1.018407 1.134291 34 1 0 -1.835897 0.425653 1.924257 35 1 0 -0.157223 -2.147934 -1.712960 36 1 0 -1.803881 -2.721143 -1.375112 37 1 0 -0.415028 -3.519414 -0.617078 38 1 0 -1.049491 1.210159 -1.366280 39 1 0 -2.849504 0.027235 -2.543516 40 1 0 -6.008121 -1.427821 0.988359 41 1 0 -5.258939 -0.349807 -3.109118 42 1 0 -3.501921 2.336899 2.280673 43 1 0 3.102666 -1.446919 3.198617 44 1 0 -2.616097 4.564913 -1.131402 45 1 0 5.127372 -0.983327 2.279620 46 1 0 3.094393 -0.070016 -1.398060 47 1 0 7.254711 -0.241902 1.300140 48 1 0 5.242811 0.674000 -2.395831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676225 4.289000 6.323613 0.000000 5 N 5.154889 3.637985 6.244932 2.955061 0.000000 6 N 2.575969 5.337129 8.755653 3.149412 4.799495 7 N 6.022560 4.779972 6.616444 2.808075 1.362184 8 N 7.241517 5.012559 6.467783 4.820051 2.199176 9 N 9.388879 12.859340 15.849535 9.564899 11.039883 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742963 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267837 10.020178 4.439160 5.669024 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039661 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195342 5.921118 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643280 11.181130 5.223400 6.599256 25 C 7.163517 5.417132 6.703071 4.055501 2.099770 26 C 4.730119 8.737566 12.488115 6.597779 7.736492 27 C 4.997736 8.066729 11.124449 4.925796 6.651767 28 C 6.107512 10.011203 13.594518 7.514159 8.740564 29 C 6.318623 9.429613 12.348547 6.092367 7.793280 30 C 6.798876 10.330669 13.539094 7.304121 8.773318 31 C 8.227312 11.721938 14.801718 8.527461 10.003808 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353848 3.895741 7.470158 2.605516 2.077627 34 H 3.475206 2.309145 6.371072 3.366068 2.063576 35 H 4.395667 4.985758 6.983092 2.537930 5.222317 36 H 4.792827 3.953889 5.492191 3.110952 5.218773 37 H 3.807223 4.640612 7.104799 3.857835 5.974243 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941740 3.465075 6.164502 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243118 6.754725 44 H 8.099240 6.422300 7.213218 4.654512 3.141266 45 H 4.460954 8.715195 12.723926 7.101427 7.999154 46 H 4.925315 7.447271 10.203738 3.989894 5.989492 47 H 6.807331 10.869383 14.586896 8.555314 9.650889 48 H 7.140770 9.904132 12.468697 6.236279 8.083982 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633109 10.635339 12.608805 0.000000 10 C 3.240263 3.009955 4.531472 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404142 1.555421 13 C 4.692807 3.474083 4.457983 11.854984 1.542537 14 C 3.050495 5.429872 7.079440 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733543 12.950511 2.585603 17 C 5.532678 3.771444 4.794575 12.265962 2.559821 18 C 1.384325 6.010958 7.768200 6.884059 4.467456 19 C 6.873645 5.288871 5.296736 14.257131 3.879799 20 C 6.870256 4.803275 5.348277 13.628008 3.857593 21 C 6.048931 2.209455 1.325951 12.216634 3.628888 22 C 2.320137 6.531672 7.994669 7.797482 4.856443 23 C 7.426521 5.450454 5.562053 14.542821 4.347263 24 C 2.461847 6.697405 8.586076 5.409885 5.568064 25 C 6.400856 1.327376 1.358438 11.656263 4.163058 26 C 3.755694 7.883830 9.659751 4.843554 6.864713 27 C 2.838255 6.471467 8.542974 4.846807 5.615134 28 C 4.892333 8.724888 10.565961 3.518451 7.959420 29 C 4.226365 7.468015 9.551934 3.521239 6.906412 30 C 5.089077 8.545903 10.523548 2.596356 7.985697 31 C 6.487330 9.668072 11.648441 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933024 2.742840 4.174207 9.418351 2.165306 34 H 4.045905 3.318163 3.932661 11.087485 2.198709 35 H 2.826216 5.329315 7.218627 9.362323 2.845344 36 H 4.087162 5.565236 7.048312 11.108716 2.785481 37 H 3.283414 6.432118 8.037182 10.194964 3.518417 38 H 3.789549 1.955363 4.093502 9.699042 1.947386 39 H 5.312560 3.618572 5.026589 11.573667 2.720136 40 H 7.600212 6.119320 5.845831 15.090238 4.741281 41 H 7.617604 5.381891 5.939584 14.049542 4.727916 42 H 6.399727 3.239110 2.152531 12.829253 4.032851 43 H 3.362963 7.398799 8.745730 7.767972 5.879042 44 H 7.108888 2.106050 2.152872 11.809213 5.000804 45 H 4.118724 8.312861 9.932534 5.643974 7.164551 46 H 2.455531 5.721266 7.879301 5.665598 4.826111 47 H 5.858998 9.678176 11.441986 3.498389 8.941526 48 H 4.854202 7.586948 9.732347 3.503402 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947125 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663141 6.170618 5.464746 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554167 24 C 4.957893 5.563964 7.076570 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714461 8.378521 6.636031 4.748973 27 C 5.233978 5.791956 7.081821 5.410632 4.130384 28 C 7.386266 7.832952 9.479923 7.714781 5.997410 29 C 6.598499 7.055430 8.351332 6.685471 5.518910 30 C 7.568435 7.989989 9.476288 7.744372 6.327921 31 C 8.945428 9.309613 10.775920 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158977 2.587047 34 H 2.781358 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482975 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960046 6.446129 5.647553 43 H 4.968836 5.511731 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384033 6.906534 8.651696 6.939512 4.881946 46 H 4.577292 5.181777 6.231816 4.653678 3.718300 47 H 8.327268 8.741141 10.466005 8.688285 6.895609 48 H 7.057958 7.474659 8.593901 7.015673 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352644 6.837761 4.569120 5.043400 22 C 6.691861 7.346470 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216260 25 C 4.952646 4.418290 7.270850 5.637827 5.159939 26 C 9.160853 9.208749 2.518006 10.530108 10.575912 27 C 8.135043 7.619920 2.489249 9.445296 8.997577 28 C 10.354922 10.202241 3.790253 11.718130 11.583960 29 C 9.456144 8.788652 3.771493 10.750174 10.157298 30 C 10.496200 10.022489 4.287725 11.826987 11.402489 31 C 11.842532 11.241085 5.720094 13.159601 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628373 5.486150 5.771442 34 H 2.902042 4.139859 4.791174 4.181588 5.135331 35 H 4.588928 3.870991 4.121353 5.613339 5.026837 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571191 4.651744 4.315642 5.534681 5.600018 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830638 7.109789 4.414801 5.398654 43 H 7.612516 8.387924 2.218439 8.951151 9.636121 44 H 5.844302 4.979467 7.978428 6.428706 5.631605 45 H 9.289288 9.603522 2.749891 10.658826 10.943139 46 H 7.369387 6.657685 2.675478 8.636589 8.025450 47 H 11.288147 11.233565 4.665551 12.659239 12.613423 48 H 9.790293 8.865474 4.638583 11.031539 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116592 8.889541 0.000000 24 C 7.804306 2.546449 9.844818 0.000000 25 C 2.096058 7.722290 5.704809 7.931755 0.000000 26 C 8.866439 3.040588 11.151278 1.406466 9.065475 27 C 7.928730 3.785777 9.802045 1.406135 7.695604 28 C 9.885563 4.426587 12.256478 2.431518 9.867167 29 C 9.051155 4.970839 11.038167 2.431243 8.620537 30 C 9.976755 5.237713 12.213624 2.813532 9.671277 31 C 11.193332 6.646524 13.486264 4.245917 10.733946 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871120 6.152573 4.633058 3.882066 34 H 2.658149 4.642352 5.125873 6.040113 4.151326 35 H 6.441963 4.883770 5.769505 4.927686 6.570756 36 H 6.205532 5.795621 4.359814 6.424047 6.645257 37 H 7.051432 4.633137 5.967353 5.385287 7.643519 38 H 3.709967 5.718069 5.167906 5.629196 3.182080 39 H 4.733813 7.337599 3.378697 7.476990 4.359051 40 H 5.075420 8.535148 2.164661 10.006482 6.379545 41 H 5.829384 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991687 5.196261 8.194217 3.154959 43 H 7.673279 1.079819 9.861363 2.953570 8.536806 44 H 3.140449 8.543304 6.307216 8.497092 1.081039 45 H 9.046884 2.744148 11.396697 2.166607 9.473557 46 H 7.308828 4.047835 8.896050 2.148702 6.968553 47 H 10.748550 5.087279 13.247581 3.414328 10.789999 48 H 9.353616 5.911641 11.188436 3.414062 8.691019 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733630 4.909794 6.823682 6.145400 7.008901 34 H 7.083198 6.476370 8.293746 7.780476 8.610061 35 H 6.262568 4.725532 7.206757 5.914069 7.064967 36 H 7.717628 6.398431 8.780445 7.641860 8.755379 37 H 6.541048 5.591894 7.645934 6.848156 7.787935 38 H 6.965587 5.254147 7.809374 6.323629 7.537073 39 H 8.870158 7.072748 9.756064 8.149017 9.442420 40 H 11.179344 10.263177 12.416464 11.595526 12.615824 41 H 11.280766 9.549398 12.217305 10.632509 11.929677 42 H 9.188329 8.482234 10.289084 9.661924 10.512508 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627892 8.110077 10.315992 8.910203 9.992705 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969285 2.632000 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102764 2.483430 4.864426 4.903142 1.774367 38 H 8.700178 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314121 4.552821 4.598602 3.559433 40 H 13.975275 4.506071 6.160858 4.660336 6.484496 41 H 13.077558 5.801477 6.627302 6.136239 5.586594 42 H 11.776152 4.948298 3.598869 2.560377 6.873851 43 H 6.655947 5.164323 4.722179 5.433224 5.936488 44 H 10.955831 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867874 5.948264 7.113270 6.724875 46 H 4.608234 5.582587 4.415882 5.965839 3.871681 47 H 2.679506 8.980835 7.715758 9.136426 8.224870 48 H 2.681522 8.061399 6.627423 8.296561 6.131067 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713445 2.454637 0.000000 40 H 4.993427 6.183436 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467758 7.226497 4.536983 5.388227 4.703640 43 H 6.827653 5.588285 6.718538 8.400807 9.375076 44 H 7.335237 8.394378 3.709959 4.758053 7.205004 45 H 8.026166 6.748392 7.500507 9.376270 11.218918 46 H 5.569747 4.982400 4.337238 6.054044 9.507596 47 H 9.765331 8.558194 8.841834 10.813939 13.319396 48 H 7.888265 7.263595 6.398476 8.119463 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920342 4.170250 9.359244 0.000000 45 H 11.718162 9.246005 2.271322 10.118268 0.000000 46 H 8.531364 7.927022 4.798476 7.359576 4.300288 47 H 13.268181 11.104809 4.721838 11.245030 2.456555 48 H 10.575619 10.055111 6.354239 8.860046 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565034934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1644 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3164 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000167 -0.000000845 -0.000000512 2 9 0.000000128 -0.000000854 -0.000000198 3 9 0.000000031 -0.000000094 -0.000000116 4 8 -0.000000037 0.000000331 0.000000151 5 7 -0.000000170 -0.000000477 0.000000930 6 7 0.000000138 0.000000008 -0.000000293 7 7 -0.000000151 0.000000056 0.000000809 8 7 -0.000000156 -0.000000650 0.000001370 9 7 -0.000000142 0.000001198 0.000000112 10 6 -0.000000015 -0.000000074 -0.000000039 11 6 0.000000118 -0.000000177 -0.000000486 12 6 -0.000000015 -0.000000496 0.000000329 13 6 0.000000013 -0.000000060 -0.000000054 14 6 0.000000164 0.000000270 -0.000000780 15 6 0.000000201 -0.000000170 -0.000000494 16 6 0.000000107 -0.000000460 -0.000000127 17 6 -0.000000054 0.000000299 0.000000042 18 6 0.000000027 -0.000000152 -0.000000514 19 6 0.000000067 -0.000000488 -0.000000144 20 6 0.000000004 0.000000313 0.000000022 21 6 -0.000000313 -0.000000482 0.000000961 22 6 0.000000208 -0.000000536 -0.000000496 23 6 0.000000020 -0.000000077 -0.000000146 24 6 0.000000035 0.000000142 -0.000000311 25 6 -0.000000446 0.000000011 0.000001447 26 6 -0.000000012 -0.000000042 -0.000000301 27 6 -0.000000031 0.000000557 -0.000000068 28 6 0.000000061 0.000000233 -0.000000169 29 6 -0.000000159 0.000000847 -0.000000032 30 6 -0.000000085 0.000000702 -0.000000122 31 6 0.000000004 0.000001004 -0.000000002 32 1 0.000000160 -0.000000462 -0.000000573 33 1 -0.000000018 -0.000000385 0.000000376 34 1 0.000000010 -0.000000770 0.000000244 35 1 0.000000101 0.000000541 -0.000000655 36 1 0.000000161 0.000000311 -0.000000799 37 1 0.000000246 0.000000171 -0.000001101 38 1 -0.000000155 0.000000370 0.000000468 39 1 -0.000000096 0.000000604 0.000000133 40 1 0.000000121 -0.000000789 -0.000000246 41 1 -0.000000075 0.000000605 0.000000084 42 1 -0.000000087 -0.000001029 0.000000871 43 1 0.000000203 -0.000000803 -0.000000511 44 1 -0.000000373 0.000000136 0.000001604 45 1 0.000000150 -0.000000366 -0.000000447 46 1 -0.000000020 0.000000707 -0.000000063 47 1 0.000000089 0.000000119 -0.000000252 48 1 -0.000000123 0.000001202 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001604 RMS 0.000000467 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 0.000000029 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 52 Trust test= 0.00D+00 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00241 0.00298 0.00454 0.00579 Eigenvalues --- 0.00675 0.00955 0.01230 0.01410 0.01456 Eigenvalues --- 0.01747 0.01848 0.01928 0.01997 0.02018 Eigenvalues --- 0.02082 0.02091 0.02110 0.02123 0.02130 Eigenvalues --- 0.02139 0.02149 0.02162 0.02180 0.02193 Eigenvalues --- 0.02202 0.02227 0.02234 0.02252 0.02388 Eigenvalues --- 0.02443 0.02503 0.02705 0.02869 0.03808 Eigenvalues --- 0.04750 0.04875 0.05189 0.05528 0.05612 Eigenvalues --- 0.05622 0.05824 0.05944 0.06406 0.07189 Eigenvalues --- 0.07800 0.08085 0.08261 0.09425 0.12370 Eigenvalues --- 0.14281 0.15132 0.15392 0.15984 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16014 0.16096 0.16107 0.16420 0.17378 Eigenvalues --- 0.18018 0.18709 0.20097 0.21158 0.21952 Eigenvalues --- 0.22439 0.22717 0.23080 0.23959 0.24137 Eigenvalues --- 0.24195 0.24464 0.24771 0.24940 0.25005 Eigenvalues --- 0.25178 0.25670 0.25761 0.25991 0.26514 Eigenvalues --- 0.27029 0.27311 0.28149 0.29119 0.30771 Eigenvalues --- 0.31654 0.31843 0.33108 0.34314 0.34428 Eigenvalues --- 0.34537 0.34651 0.34693 0.34847 0.35179 Eigenvalues --- 0.35277 0.35432 0.35496 0.35525 0.35559 Eigenvalues --- 0.35629 0.35688 0.35723 0.35956 0.36126 Eigenvalues --- 0.36142 0.40683 0.41059 0.41428 0.41927 Eigenvalues --- 0.42416 0.42742 0.44005 0.44434 0.45348 Eigenvalues --- 0.45642 0.46150 0.46549 0.46934 0.47152 Eigenvalues --- 0.47196 0.48029 0.48816 0.49429 0.51097 Eigenvalues --- 0.51601 0.53055 0.53569 0.54772 0.59454 Eigenvalues --- 0.62854 0.63822 1.25517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.04929330D-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= 1.05979264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90972 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 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A40 2.04030 -0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 0.00000 0.00000 1.99792 A46 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 -0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09655 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 -0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 -0.00001 -0.00001 3.13390 D5 -2.78352 -0.00000 0.00000 -0.00001 -0.00001 -2.78353 D6 -0.70597 0.00000 0.00000 -0.00001 -0.00001 -0.70597 D7 1.42038 0.00000 0.00000 -0.00001 -0.00001 1.42037 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99645 0.00000 0.00000 0.00000 0.00000 -0.99644 D11 1.09108 0.00000 0.00000 -0.00000 -0.00000 1.09108 D12 -3.13304 0.00000 0.00000 -0.00000 -0.00000 -3.13304 D13 2.11698 -0.00000 0.00000 -0.00000 -0.00000 2.11698 D14 -2.07868 -0.00000 0.00000 -0.00001 -0.00001 -2.07869 D15 -0.01961 -0.00000 0.00000 -0.00000 -0.00000 -0.01962 D16 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D17 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D18 -3.12030 0.00000 0.00000 0.00000 0.00000 -3.12029 D19 0.02749 0.00000 0.00000 0.00000 0.00000 0.02749 D20 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.11495 0.00000 0.00000 0.00000 0.00000 -3.11495 D22 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D23 -3.13380 -0.00000 0.00000 0.00000 0.00000 -3.13380 D24 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D25 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D26 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D27 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D28 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D29 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D30 -0.90671 0.00000 0.00000 -0.00000 -0.00000 -0.90671 D31 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D32 -2.97088 0.00000 0.00000 -0.00000 -0.00000 -2.97089 D33 -2.97440 0.00000 0.00000 -0.00000 -0.00000 -2.97440 D34 -0.80319 -0.00000 0.00000 -0.00000 -0.00000 -0.80319 D35 1.24461 0.00000 0.00000 -0.00000 -0.00000 1.24461 D36 1.18753 0.00000 0.00000 -0.00000 -0.00000 1.18753 D37 -2.92445 -0.00000 0.00000 -0.00000 -0.00000 -2.92445 D38 -0.87665 0.00000 0.00000 -0.00000 -0.00000 -0.87665 D39 1.15717 0.00000 0.00000 0.00000 0.00000 1.15717 D40 -0.92874 0.00000 0.00000 0.00000 0.00000 -0.92873 D41 -3.02844 0.00000 0.00000 0.00000 0.00000 -3.02844 D42 -3.07933 0.00000 0.00000 0.00000 0.00000 -3.07933 D43 1.11795 0.00000 0.00000 0.00000 0.00000 1.11795 D44 -0.98176 -0.00000 0.00000 0.00000 0.00000 -0.98175 D45 -0.97061 -0.00000 0.00000 0.00000 0.00000 -0.97061 D46 -3.05652 -0.00000 0.00000 0.00000 0.00000 -3.05651 D47 1.12697 -0.00000 0.00000 0.00000 0.00000 1.12697 D48 -3.09135 0.00000 0.00000 0.00000 0.00000 -3.09134 D49 0.05740 0.00000 0.00000 0.00000 0.00000 0.05740 D50 1.13564 0.00000 0.00000 0.00000 0.00000 1.13564 D51 -1.99880 0.00000 0.00000 0.00000 0.00000 -1.99880 D52 -0.97974 -0.00000 0.00000 0.00000 0.00000 -0.97974 D53 2.16900 -0.00000 0.00000 0.00000 0.00000 2.16901 D54 1.12591 0.00000 0.00000 -0.00000 -0.00000 1.12591 D55 -0.97778 0.00000 0.00000 -0.00000 -0.00000 -0.97779 D56 -3.06642 0.00000 0.00000 -0.00000 -0.00000 -3.06642 D57 -1.07871 -0.00000 0.00000 -0.00000 -0.00000 -1.07871 D58 3.10078 -0.00000 0.00000 -0.00000 -0.00000 3.10078 D59 1.01215 -0.00000 0.00000 -0.00000 -0.00000 1.01215 D60 -3.12148 0.00000 0.00000 -0.00000 -0.00000 -3.12149 D61 1.05801 -0.00000 0.00000 -0.00000 -0.00000 1.05801 D62 -1.03062 0.00000 0.00000 -0.00000 -0.00000 -1.03063 D63 1.96625 0.00000 0.00000 -0.00000 -0.00000 1.96625 D64 -1.21101 0.00000 0.00000 -0.00000 -0.00000 -1.21101 D65 -2.13186 0.00000 0.00000 -0.00000 -0.00000 -2.13186 D66 0.97407 -0.00000 0.00000 -0.00000 -0.00000 0.97406 D67 -0.07107 0.00000 0.00000 -0.00000 -0.00000 -0.07107 D68 3.03486 -0.00000 0.00000 -0.00000 -0.00000 3.03486 D69 0.00141 0.00000 0.00000 0.00000 0.00000 0.00142 D70 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D71 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D74 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D75 0.00426 -0.00000 0.00000 0.00000 0.00000 0.00426 D76 -3.12930 0.00000 0.00000 0.00000 0.00000 -3.12930 D77 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D79 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D80 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D81 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D82 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D83 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00825 -0.00000 0.00000 -0.00000 -0.00000 -0.00825 D85 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D86 -3.13631 0.00000 0.00000 0.00001 0.00001 -3.13630 D87 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13824 D88 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05555 0.00000 0.00000 0.00006 0.00006 -3.05549 D90 0.08702 0.00000 0.00000 0.00006 0.00006 0.08709 D91 0.09066 0.00000 0.00000 0.00007 0.00007 0.09073 D92 -3.04995 0.00000 0.00000 0.00007 0.00007 -3.04989 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00401 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.008223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801137 2.573675 2 9 0 -3.571810 -1.088418 1.762079 3 9 0 -7.055752 -1.114362 -1.388149 4 8 0 -0.881490 0.248939 -1.298831 5 7 0 -2.097697 2.061161 0.693423 6 7 0 1.545450 -1.031312 0.247035 7 7 0 -1.780925 2.763222 -0.430104 8 7 0 -3.429277 3.811261 0.714012 9 7 0 8.644190 1.043177 -1.642078 10 6 0 -1.567084 -0.226784 -0.158139 11 6 0 -0.895875 -1.588488 0.252281 12 6 0 -1.417773 0.807720 0.993748 13 6 0 -3.056455 -0.467854 -0.479198 14 6 0 -0.813845 -2.555120 -0.943442 15 6 0 0.473757 -1.417735 0.869471 16 6 0 -3.985249 -0.883647 0.479319 17 6 0 -3.549054 -0.283571 -1.777167 18 6 0 2.657255 -1.002418 1.071298 19 6 0 -5.327664 -1.107728 0.209040 20 6 0 -4.888874 -0.495683 -2.100928 21 6 0 -3.082342 2.703245 1.354388 22 6 0 2.414602 -1.387431 2.368541 23 6 0 -5.757328 -0.904322 -1.097022 24 6 0 3.950185 -0.573005 0.507603 25 6 0 -2.610177 3.797924 -0.369617 26 6 0 5.138501 -0.616863 1.258686 27 6 0 4.007931 -0.103684 -0.816640 28 6 0 6.344648 -0.202575 0.711580 29 6 0 5.210068 0.312460 -1.373777 30 6 0 6.390327 0.267280 -0.612926 31 6 0 7.633468 0.695272 -1.181393 32 1 0 -1.542249 -2.027662 1.017408 33 1 0 -0.355613 1.018417 1.134286 34 1 0 -1.835894 0.425664 1.924257 35 1 0 -0.157222 -2.147942 -1.712946 36 1 0 -1.803880 -2.721149 -1.375095 37 1 0 -0.415027 -3.519415 -0.617055 38 1 0 -1.049493 1.210154 -1.366286 39 1 0 -2.849498 0.027216 -2.543520 40 1 0 -6.008122 -1.427813 0.988360 41 1 0 -5.258930 -0.349833 -3.109125 42 1 0 -3.501926 2.336905 2.280661 43 1 0 3.102667 -1.446893 3.198625 44 1 0 -2.616108 4.564905 -1.131425 45 1 0 5.127395 -0.983453 2.279577 46 1 0 3.094371 -0.069904 -1.398019 47 1 0 7.254734 -0.242021 1.300097 48 1 0 5.242788 0.674115 -2.395790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456577 0.000000 3 F 8.782202 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154888 3.637978 6.244934 2.955061 0.000000 6 N 2.575969 5.337132 8.755650 3.149410 4.799498 7 N 6.022560 4.779964 6.616442 2.808076 1.362184 8 N 7.241516 5.012546 6.467779 4.820051 2.199176 9 N 9.388877 12.859341 15.849531 9.564895 11.039882 10 C 3.913957 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112907 6.392174 2.404640 3.867677 12 C 3.742961 2.970782 6.415188 2.419866 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947910 14 C 3.923028 4.132485 6.421445 2.827300 5.063364 15 C 1.768805 4.155937 7.866536 3.052217 4.329675 16 C 5.260099 1.363208 3.601203 3.752051 3.504366 17 C 6.303253 3.629678 3.624705 2.761932 3.702434 18 C 2.554503 6.267841 10.020176 4.439158 5.669028 19 C 6.559981 2.344210 2.353157 4.886991 4.550732 20 C 7.441397 4.124174 2.363510 4.154148 4.704946 21 C 6.039659 3.844801 6.154968 4.231659 1.348581 22 C 1.725638 6.024478 10.191904 5.195339 5.921120 23 C 7.526505 3.603448 1.347137 5.014432 5.039115 24 C 4.000753 7.643283 11.181127 5.223397 6.599261 25 C 7.163517 5.417122 6.703067 4.055502 2.099770 26 C 4.730118 8.737580 12.488117 6.597787 7.736531 27 C 4.997735 8.066720 11.124440 4.925778 6.651732 28 C 6.107511 10.011215 13.594519 7.514166 8.740597 29 C 6.318622 9.429605 12.348538 6.092351 7.793248 30 C 6.798875 10.330671 13.539090 7.304117 8.773319 31 C 8.227311 11.721939 14.801713 8.527457 10.003808 32 H 2.781435 2.357081 6.084368 3.314283 4.139077 33 H 3.353848 3.895741 7.470160 2.605513 2.077627 34 H 3.475203 2.309146 6.371078 3.366068 2.063576 35 H 4.395667 4.985760 6.983087 2.537931 5.222318 36 H 4.792827 3.953890 5.492185 3.110955 5.218773 37 H 3.807223 4.640615 7.104794 3.857836 5.974242 38 H 5.275998 4.629490 6.440419 0.978115 2.462792 39 H 6.519094 4.506057 4.508953 2.339116 3.896143 40 H 6.953447 2.578652 2.616023 5.858762 5.248938 41 H 8.398245 5.207735 2.602850 4.774691 5.501423 42 H 5.941737 3.465061 6.164503 4.902963 2.137105 43 H 2.458085 6.836726 11.150900 6.243114 6.754723 44 H 8.099241 6.422289 7.213212 4.654513 3.141266 45 H 4.460953 8.715216 12.723931 7.101443 7.999220 46 H 4.925314 7.447252 10.203724 3.989858 5.989419 47 H 6.807331 10.869401 14.586900 8.555326 9.650942 48 H 7.140769 9.904117 12.468684 6.236255 8.083926 6 7 8 9 10 6 N 0.000000 7 N 5.091343 0.000000 8 N 6.958196 2.263725 0.000000 9 N 7.633109 10.635340 12.608808 0.000000 10 C 3.240262 3.009955 4.531470 10.396393 0.000000 11 C 2.504106 4.492921 5.982358 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404140 1.555421 13 C 4.692806 3.474080 4.457978 11.854982 1.542536 14 C 3.050493 5.429873 7.079438 10.143484 2.570062 15 C 1.298182 4.924721 6.526885 8.894939 2.576699 16 C 5.537544 4.357263 4.733534 12.950509 2.585603 17 C 5.532674 3.771446 4.794577 12.265957 2.559821 18 C 1.384324 6.010964 7.768206 6.884059 4.467456 19 C 6.873644 5.288866 5.296727 14.257129 3.879799 20 C 6.870252 4.803276 5.348278 13.628003 3.857593 21 C 6.048934 2.209455 1.325951 12.216635 3.628886 22 C 2.320137 6.531675 7.994672 7.797480 4.856443 23 C 7.426519 5.450453 5.562049 14.542818 4.347264 24 C 2.461847 6.697412 8.586085 5.409885 5.568064 25 C 6.400861 1.327376 1.358438 11.656267 4.163057 26 C 3.755692 7.883872 9.659802 4.843554 6.864723 27 C 2.838258 6.471430 8.542935 4.846807 5.615119 28 C 4.892331 8.724926 10.566007 3.518451 7.959429 29 C 4.226367 7.467981 9.551898 3.521239 6.906399 30 C 5.089077 8.545906 10.523554 2.596356 7.985695 31 C 6.487330 9.668074 11.648445 1.163970 9.303085 32 H 3.334678 5.010471 6.143772 10.966606 2.150741 33 H 2.933026 2.742840 4.174208 9.418348 2.165306 34 H 4.045904 3.318163 3.932661 11.087481 2.198709 35 H 2.826214 5.329318 7.218626 9.362324 2.845344 36 H 4.087159 5.565237 7.048309 11.108717 2.785482 37 H 3.283410 6.432119 8.037179 10.194966 3.518417 38 H 3.789552 1.955365 4.093503 9.699043 1.947385 39 H 5.312555 3.618577 5.026594 11.573661 2.720136 40 H 7.600213 6.119314 5.845819 15.090237 4.741282 41 H 7.617599 5.381894 5.939588 14.049536 4.727916 42 H 6.399729 3.239110 2.152532 12.829253 4.032848 43 H 3.362963 7.398798 8.745729 7.767968 5.879040 44 H 7.108893 2.106050 2.152872 11.809219 5.000803 45 H 4.118719 8.312931 9.932619 5.643975 7.164570 46 H 2.455537 5.721187 7.879219 5.665598 4.826083 47 H 5.858996 9.678234 11.442057 3.498388 8.941541 48 H 4.854205 7.586886 9.732279 3.503402 7.224476 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507793 17 C 3.586200 3.662136 1.400478 3.651904 4.947123 18 C 3.693102 4.459649 5.944432 4.303324 2.231790 19 C 4.457998 4.424019 2.457947 4.878291 5.847115 20 C 4.761917 4.829536 2.447150 4.710299 6.199295 21 C 4.941077 2.548306 3.663138 6.170616 5.464746 22 C 3.934239 4.625564 6.236001 4.770283 2.452552 23 C 5.091407 5.112156 2.804804 5.214090 6.554166 24 C 4.957893 5.563966 7.076570 5.360065 3.595841 25 C 5.686741 3.495986 4.290459 6.627010 6.184585 26 C 6.194401 6.714489 8.378529 6.636011 4.748971 27 C 5.233980 5.791927 7.081810 5.410651 4.130386 28 C 7.386264 7.832975 9.479930 7.714765 5.997409 29 C 6.598501 7.055405 8.351321 6.685487 5.518912 30 C 7.568435 7.989988 9.476286 7.744371 6.327921 31 C 8.945428 9.309611 10.775917 9.054213 7.741596 32 H 1.093659 2.838211 2.639251 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587048 34 H 2.781357 1.089329 2.839849 4.260676 3.137703 35 H 2.172721 4.201323 3.570767 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723372 38 H 3.236627 2.422260 2.762341 3.796263 3.771564 39 H 3.774075 3.895033 2.132920 3.656855 4.977992 40 H 5.167465 5.105775 3.433306 5.655369 6.482977 41 H 5.645313 5.738291 3.432396 5.414079 7.059273 42 H 5.129770 2.887602 3.960043 6.446125 5.647551 43 H 4.968837 5.511728 7.240144 5.807234 3.512404 44 H 6.537438 4.479823 5.093915 7.346989 7.024445 45 H 6.384026 6.906583 8.651710 6.939476 4.881941 46 H 4.577298 5.181720 6.231794 4.653718 3.718303 47 H 8.327264 8.741178 10.466017 8.688260 6.895607 48 H 7.057963 7.474616 8.593884 7.015702 6.146660 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866496 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201455 2.429627 0.000000 21 C 3.800892 4.352646 6.837766 4.569114 5.043403 22 C 6.691864 7.346469 1.374756 8.042658 8.608840 23 C 2.371823 2.392572 8.690019 1.389886 1.388893 24 C 7.941562 7.844905 1.474387 9.298040 9.216256 25 C 4.952638 4.418290 7.270857 5.637819 5.159938 26 C 9.160862 9.208752 2.518005 10.530115 10.575913 27 C 8.135033 7.619907 2.489249 9.445287 8.997566 28 C 10.354930 10.202243 3.790253 11.718136 11.583960 29 C 9.456135 8.788640 3.771492 10.750165 10.157287 30 C 10.496200 10.022484 4.287724 11.826986 11.402484 31 C 11.842530 11.241080 5.720093 13.159599 12.612413 32 H 2.750737 3.857300 4.323177 3.978580 4.823989 33 H 4.149829 4.513291 3.628377 5.486151 5.771443 34 H 2.902045 4.139864 4.791174 4.181592 5.135337 35 H 4.588928 3.870986 4.121349 5.613336 5.026830 36 H 3.402005 3.024745 5.370344 4.186844 3.872560 37 H 4.571192 4.651739 4.315637 5.534679 5.600013 38 H 4.050792 2.940721 4.957547 5.114389 4.265023 39 H 3.355168 1.083172 6.667187 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415447 41 H 3.845016 2.168451 8.975956 3.404313 1.083824 42 H 3.721611 4.830640 7.109792 4.414796 5.398658 43 H 7.612518 8.387922 2.218439 8.951153 9.636120 44 H 5.844293 4.979467 7.978436 6.428697 5.631603 45 H 9.289304 9.603529 2.749889 10.658838 10.943143 46 H 7.369368 6.657665 2.675477 8.636573 8.025433 47 H 11.288160 11.233571 4.665551 12.659249 12.613427 48 H 9.790277 8.865458 4.638582 11.031525 10.203232 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116591 8.889542 0.000000 24 C 7.804312 2.546448 9.844816 0.000000 25 C 2.096058 7.722294 5.704805 7.931765 0.000000 26 C 8.866484 3.040589 11.151282 1.406465 9.065525 27 C 7.928693 3.785774 9.802036 1.406135 7.695566 28 C 9.885602 4.426587 12.256480 2.431518 9.867212 29 C 9.051122 4.970836 11.038158 2.431243 8.620501 30 C 9.976758 5.237711 12.213620 2.813531 9.671284 31 C 11.193334 6.646522 13.486261 4.245916 10.733951 32 H 4.986674 4.229909 4.847638 5.704627 6.082907 33 H 3.212808 3.871122 6.152575 4.633061 3.882067 34 H 2.658149 4.642351 5.125879 6.040113 4.151326 35 H 6.441963 4.883769 5.769500 4.927683 6.570757 36 H 6.205529 5.795620 4.359809 6.424044 6.645256 37 H 7.051429 4.633135 5.967349 5.385282 7.643518 38 H 3.709968 5.718071 5.167903 5.629200 3.182081 39 H 4.733818 7.337596 3.378697 7.476985 4.359056 40 H 5.075412 8.535152 2.164661 10.006484 6.379535 41 H 5.829389 9.484963 2.145790 9.896380 5.632468 42 H 1.080850 6.991688 5.196262 8.194222 3.154959 43 H 7.673278 1.079819 9.861363 2.953569 8.536806 44 H 3.140449 8.543308 6.307210 8.497102 1.081039 45 H 9.046960 2.744150 11.396704 2.166607 9.473638 46 H 7.308754 4.047831 8.896034 2.148702 6.968470 47 H 10.748612 5.087280 13.247587 3.414329 10.790068 48 H 9.353555 5.911638 11.188423 3.414062 8.690950 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832349 6.153854 8.101088 7.535763 8.417275 33 H 5.733665 4.909759 6.823709 6.145370 7.008900 34 H 7.083222 6.476342 8.293765 7.780452 8.610058 35 H 6.262546 4.725553 7.206740 5.914087 7.064966 36 H 7.717609 6.398448 8.780430 7.641876 8.755378 37 H 6.541016 5.591923 7.645908 6.848182 7.787934 38 H 6.965611 5.254124 7.809395 6.323608 7.537074 39 H 8.870160 7.072734 9.756065 8.149004 9.442414 40 H 11.179353 10.263170 12.416471 11.595518 12.615824 41 H 11.280765 9.549387 12.217303 10.632497 11.929670 42 H 9.188371 8.482199 10.289120 9.661891 10.512510 43 H 2.932053 4.329673 4.271319 5.333228 5.317426 44 H 9.627945 8.110037 10.316041 8.910166 9.992713 45 H 1.084772 3.407896 2.133094 3.877270 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411409 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820534 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969281 2.631998 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761369 0.000000 36 H 10.038575 2.504684 4.730626 4.559516 1.776005 37 H 9.102765 2.483431 4.864426 4.903140 1.774367 38 H 8.700178 4.050710 2.602132 3.472970 3.491866 39 H 10.592179 4.314119 4.552822 4.598606 3.559426 40 H 13.975275 4.506072 6.160860 4.660340 6.484495 41 H 13.077551 5.801473 6.627304 6.136245 5.586585 42 H 11.776153 4.948291 3.598871 2.560376 6.873849 43 H 6.655944 5.164325 4.722177 5.433220 5.936488 44 H 10.955838 7.016594 4.777119 5.203772 7.172629 45 H 4.590951 6.867867 5.948324 7.113316 6.724839 46 H 4.608234 5.582593 4.415813 5.965787 3.871728 47 H 2.679506 8.980832 7.715801 9.136460 8.224844 48 H 2.681522 8.061405 6.627373 8.296522 6.131100 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830395 0.000000 39 H 3.164181 4.713439 2.454636 0.000000 40 H 4.993425 6.183436 6.090257 4.956631 0.000000 41 H 4.535126 6.302385 4.815642 2.503486 4.302640 42 H 6.467753 7.226492 4.536983 5.388232 4.703633 43 H 6.827654 5.588286 6.718537 8.400803 9.375080 44 H 7.335236 8.394377 3.709960 4.758057 7.204992 45 H 8.026132 6.748335 7.500545 9.376275 11.218932 46 H 5.569784 4.982459 4.337184 6.054022 9.507581 47 H 9.765307 8.558155 8.841866 10.813944 13.319408 48 H 7.888293 7.263640 6.398438 8.119445 11.935391 41 42 43 44 45 41 H 0.000000 42 H 6.273390 0.000000 43 H 10.531266 7.666840 0.000000 44 H 5.920343 4.170250 9.359244 0.000000 45 H 11.718163 9.246078 2.271332 10.118353 0.000000 46 H 8.531347 7.926951 4.798469 7.359491 4.300287 47 H 13.268182 11.104868 4.721841 11.245104 2.456557 48 H 10.575604 10.055053 6.354233 8.859973 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567799956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 432. Iteration 1 A*A^-1 deviation from orthogonality is 4.67D-15 for 1643 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 432. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 1643 1445. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000294 -0.000000746 -0.000000629 2 9 0.000000114 -0.000000838 -0.000000218 3 9 -0.000000061 -0.000000093 -0.000000174 4 8 -0.000000168 0.000000354 0.000000070 5 7 -0.000000337 -0.000000154 0.000000578 6 7 -0.000000192 -0.000000103 -0.000000224 7 7 -0.000000290 -0.000000025 0.000001159 8 7 -0.000000522 -0.000000314 0.000001382 9 7 -0.000000281 0.000001160 0.000000177 10 6 0.000000049 -0.000000132 0.000000221 11 6 0.000000149 -0.000000092 -0.000000438 12 6 -0.000000035 -0.000000399 0.000000209 13 6 0.000000036 -0.000000123 0.000000024 14 6 0.000000155 0.000000209 -0.000000765 15 6 0.000000096 -0.000000182 -0.000000668 16 6 0.000000098 -0.000000469 -0.000000130 17 6 -0.000000045 0.000000358 0.000000001 18 6 0.000000338 -0.000000051 -0.000000096 19 6 -0.000000131 -0.000000461 -0.000000414 20 6 -0.000000197 0.000000278 0.000000003 21 6 0.000000191 -0.000000956 0.000001064 22 6 0.000000085 -0.000000690 -0.000000494 23 6 0.000000330 -0.000000097 0.000000227 24 6 0.000000103 0.000000100 -0.000000167 25 6 -0.000000012 -0.000000350 0.000001261 26 6 0.000000231 0.000000061 -0.000000449 27 6 -0.000000093 0.000000561 -0.000000145 28 6 -0.000000187 0.000000241 -0.000000258 29 6 0.000000069 0.000000841 -0.000000005 30 6 -0.000000013 0.000000658 0.000000074 31 6 0.000000106 0.000001032 -0.000000090 32 1 0.000000251 -0.000000474 -0.000000564 33 1 -0.000000112 -0.000000375 0.000000383 34 1 -0.000000025 -0.000000782 0.000000221 35 1 0.000000110 0.000000560 -0.000000671 36 1 0.000000143 0.000000295 -0.000000834 37 1 0.000000245 0.000000137 -0.000001128 38 1 -0.000000064 0.000000439 0.000000424 39 1 -0.000000022 0.000000629 0.000000101 40 1 0.000000222 -0.000000773 -0.000000258 41 1 -0.000000065 0.000000615 0.000000066 42 1 -0.000000221 -0.000000970 0.000000987 43 1 0.000000221 -0.000000802 -0.000000591 44 1 -0.000000447 0.000000237 0.000001594 45 1 0.000000122 -0.000000335 -0.000000412 46 1 -0.000000109 0.000000685 -0.000000155 47 1 0.000000012 0.000000151 -0.000000279 48 1 -0.000000141 0.000001188 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001594 RMS 0.000000476 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 0.000000058 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 53 DE= -2.91D-11 DEPred=-1.01D-11 R= 2.89D+00 Trust test= 2.89D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00241 0.00307 0.00469 0.00572 Eigenvalues --- 0.00675 0.00955 0.01216 0.01410 0.01456 Eigenvalues --- 0.01747 0.01840 0.01925 0.01998 0.02018 Eigenvalues --- 0.02082 0.02090 0.02110 0.02123 0.02130 Eigenvalues --- 0.02139 0.02149 0.02162 0.02181 0.02193 Eigenvalues --- 0.02202 0.02227 0.02234 0.02252 0.02381 Eigenvalues --- 0.02443 0.02498 0.02701 0.02872 0.03808 Eigenvalues --- 0.04741 0.04865 0.05191 0.05529 0.05613 Eigenvalues --- 0.05621 0.05821 0.05931 0.06409 0.07169 Eigenvalues --- 0.07800 0.08085 0.08263 0.09417 0.12349 Eigenvalues --- 0.14223 0.15057 0.15385 0.15981 0.15995 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16011 Eigenvalues --- 0.16016 0.16090 0.16111 0.16459 0.17374 Eigenvalues --- 0.18033 0.18687 0.19907 0.20783 0.21948 Eigenvalues --- 0.22433 0.22717 0.23050 0.23949 0.24100 Eigenvalues --- 0.24191 0.24468 0.24779 0.24971 0.25005 Eigenvalues --- 0.25171 0.25655 0.25772 0.25959 0.26508 Eigenvalues --- 0.27095 0.27315 0.28142 0.29114 0.30775 Eigenvalues --- 0.31649 0.31841 0.32986 0.34173 0.34426 Eigenvalues --- 0.34537 0.34658 0.34696 0.34836 0.35174 Eigenvalues --- 0.35261 0.35434 0.35488 0.35516 0.35544 Eigenvalues --- 0.35631 0.35708 0.35725 0.35965 0.36107 Eigenvalues --- 0.36166 0.40684 0.41024 0.41411 0.41952 Eigenvalues --- 0.42444 0.42808 0.44000 0.44465 0.45384 Eigenvalues --- 0.45660 0.46154 0.46599 0.46916 0.47137 Eigenvalues --- 0.47167 0.48087 0.49035 0.49356 0.50836 Eigenvalues --- 0.51600 0.53103 0.53516 0.54755 0.59502 Eigenvalues --- 0.62598 0.63817 1.25505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.64275709D-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: 0.40375 0.59625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 -0.00000 0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 -0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90972 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 -0.00000 0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 -0.00000 0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 -0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 -0.00000 0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 -0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 -0.00000 0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 -0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 -0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 -0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 -0.00000 0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 -0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 -0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 -0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 -0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 -0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 -0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 -0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 -0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 -0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 -0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 -0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 -0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 -0.00000 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1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 -0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 -0.00000 0.00000 -0.00000 2.10526 A59 2.25021 -0.00000 -0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 -0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 -0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 -0.00000 -0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 -0.00000 0.00000 2.09956 A71 2.07239 -0.00000 -0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 -0.00000 0.00000 2.10990 A73 2.07277 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.559080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801149 2.573668 2 9 0 -3.571808 -1.088430 1.762076 3 9 0 -7.055756 -1.114354 -1.388145 4 8 0 -0.881493 0.248940 -1.298832 5 7 0 -2.097696 2.061159 0.693427 6 7 0 1.545450 -1.031312 0.247032 7 7 0 -1.780921 2.763221 -0.430097 8 7 0 -3.429269 3.811263 0.714021 9 7 0 8.644191 1.043176 -1.642078 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895875 -1.588491 0.252275 12 6 0 -1.417774 0.807715 0.993749 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813846 -2.555118 -0.943452 15 6 0 0.473756 -1.417739 0.869465 16 6 0 -3.985248 -0.883652 0.479319 17 6 0 -3.549058 -0.283562 -1.777166 18 6 0 2.657254 -1.002421 1.071296 19 6 0 -5.327665 -1.107730 0.209041 20 6 0 -4.888879 -0.495672 -2.100924 21 6 0 -3.082338 2.703244 1.354395 22 6 0 2.414601 -1.387441 2.368537 23 6 0 -5.757331 -0.904317 -1.097019 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610169 3.797927 -0.369607 26 6 0 5.138493 -0.616823 1.258700 27 6 0 4.007938 -0.103721 -0.816653 28 6 0 6.344641 -0.202535 0.711594 29 6 0 5.210076 0.312423 -1.373790 30 6 0 6.390328 0.267281 -0.612926 31 6 0 7.633469 0.695272 -1.181392 32 1 0 -1.542248 -2.027668 1.017400 33 1 0 -0.355614 1.018411 1.134290 34 1 0 -1.835897 0.425657 1.924257 35 1 0 -0.157223 -2.147937 -1.712955 36 1 0 -1.803881 -2.721145 -1.375106 37 1 0 -0.415027 -3.519415 -0.617069 38 1 0 -1.049491 1.210156 -1.366282 39 1 0 -2.849503 0.027228 -2.543517 40 1 0 -6.008121 -1.427819 0.988360 41 1 0 -5.258937 -0.349816 -3.109119 42 1 0 -3.501923 2.336903 2.280667 43 1 0 3.102667 -1.446909 3.198620 44 1 0 -2.616098 4.564910 -1.131413 45 1 0 5.127381 -0.983379 2.279603 46 1 0 3.094384 -0.069970 -1.398043 47 1 0 7.254720 -0.241951 1.300123 48 1 0 5.242801 0.674048 -2.395813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676224 4.289000 6.323613 0.000000 5 N 5.154890 3.637984 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799496 7 N 6.022560 4.779971 6.616444 2.808075 1.362184 8 N 7.241518 5.012557 6.467782 4.820050 2.199176 9 N 9.388879 12.859341 15.849535 9.564898 11.039882 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392176 2.404640 3.867677 12 C 3.742963 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020177 4.439160 5.669026 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039661 3.844812 6.154968 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195341 5.921119 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643281 11.181129 5.223400 6.599258 25 C 7.163518 5.417131 6.703071 4.055501 2.099770 26 C 4.730118 8.737571 12.488116 6.597783 7.736508 27 C 4.997735 8.066725 11.124446 4.925789 6.651752 28 C 6.107512 10.011208 13.594519 7.514163 8.740577 29 C 6.318623 9.429610 12.348544 6.092361 7.793266 30 C 6.798876 10.330670 13.539093 7.304120 8.773318 31 C 8.227312 11.721938 14.801717 8.527460 10.003808 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353849 3.895741 7.470158 2.605516 2.077627 34 H 3.475207 2.309145 6.371073 3.366068 2.063576 35 H 4.395667 4.985759 6.983091 2.537930 5.222317 36 H 4.792827 3.953889 5.492190 3.110952 5.218773 37 H 3.807223 4.640612 7.104798 3.857835 5.974242 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896138 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501419 42 H 5.941741 3.465073 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243117 6.754725 44 H 8.099241 6.422299 7.213218 4.654512 3.141266 45 H 4.460954 8.715203 12.723929 7.101435 7.999181 46 H 4.925315 7.447263 10.203734 3.989880 5.989462 47 H 6.807331 10.869390 14.586898 8.555320 9.650911 48 H 7.140770 9.904126 12.468692 6.236270 8.083958 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635338 12.608804 0.000000 10 C 3.240263 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457982 11.854984 1.542537 14 C 3.050494 5.429872 7.079440 10.143483 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357267 4.733542 12.950510 2.585603 17 C 5.532678 3.771445 4.794575 12.265961 2.559821 18 C 1.384324 6.010960 7.768202 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257131 3.879799 20 C 6.870255 4.803276 5.348277 13.628007 3.857593 21 C 6.048932 2.209455 1.325951 12.216634 3.628888 22 C 2.320137 6.531673 7.994671 7.797482 4.856443 23 C 7.426521 5.450455 5.562052 14.542821 4.347263 24 C 2.461847 6.697406 8.586079 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656262 4.163058 26 C 3.755693 7.883846 9.659771 4.843555 6.864717 27 C 2.838256 6.471450 8.542957 4.846807 5.615128 28 C 4.892332 8.724902 10.565978 3.518451 7.959424 29 C 4.226366 7.467999 9.551917 3.521239 6.906407 30 C 5.089077 8.545903 10.523549 2.596356 7.985696 31 C 6.487331 9.668071 11.648441 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933025 2.742840 4.174207 9.418350 2.165306 34 H 4.045906 3.318163 3.932662 11.087484 2.198709 35 H 2.826215 5.329315 7.218626 9.362324 2.845344 36 H 4.087161 5.565236 7.048311 11.108717 2.785481 37 H 3.283413 6.432118 8.037181 10.194965 3.518417 38 H 3.789549 1.955363 4.093502 9.699042 1.947386 39 H 5.312559 3.618573 5.026589 11.573666 2.720136 40 H 7.600212 6.119319 5.845829 15.090237 4.741281 41 H 7.617603 5.381892 5.939585 14.049541 4.727916 42 H 6.399729 3.239110 2.152531 12.829253 4.032850 43 H 3.362963 7.398798 8.745730 7.767971 5.879041 44 H 7.108889 2.106050 2.152872 11.809212 5.000804 45 H 4.118722 8.312889 9.932568 5.643975 7.164559 46 H 2.455534 5.721232 7.879266 5.665598 4.826100 47 H 5.858998 9.678199 11.442014 3.498389 8.941533 48 H 4.854203 7.586920 9.732317 3.503402 7.224488 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459648 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761919 4.829533 2.447150 4.710303 6.199297 21 C 4.941080 2.548307 3.663140 6.170618 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214094 6.554167 24 C 4.957893 5.563965 7.076570 5.360067 3.595841 25 C 5.686742 3.495985 4.290462 6.627010 6.184583 26 C 6.194404 6.714473 8.378525 6.636023 4.748972 27 C 5.233979 5.791944 7.081817 5.410640 4.130384 28 C 7.386265 7.832962 9.479926 7.714775 5.997410 29 C 6.598500 7.055420 8.351328 6.685478 5.518911 30 C 7.568436 7.989989 9.476288 7.744372 6.327921 31 C 8.945428 9.309612 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656859 4.977994 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645316 5.738288 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968837 5.511731 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384030 6.906555 8.651702 6.939498 4.881944 46 H 4.577294 5.181753 6.231807 4.653695 3.718301 47 H 8.327266 8.741156 10.466010 8.688275 6.895608 48 H 7.057960 7.474641 8.593895 7.015685 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800898 4.352644 6.837763 4.569119 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298040 9.216259 25 C 4.952645 4.418290 7.270852 5.637826 5.159939 26 C 9.160857 9.208751 2.518006 10.530111 10.575914 27 C 8.135039 7.619916 2.489249 9.445293 8.997573 28 C 10.354925 10.202243 3.790253 11.718133 11.583961 29 C 9.456141 8.788648 3.771493 10.750170 10.157295 30 C 10.496200 10.022488 4.287725 11.826987 11.402488 31 C 11.842531 11.241084 5.720094 13.159601 12.612418 32 H 2.750737 3.857303 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902042 4.139860 4.791175 4.181588 5.135331 35 H 4.588928 3.870990 4.121352 5.613339 5.026835 36 H 3.402005 3.024749 5.370347 4.186847 3.872565 37 H 4.571191 4.651743 4.315640 5.534680 5.600017 38 H 4.050796 2.940724 4.957544 5.114392 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830638 7.109791 4.414800 5.398654 43 H 7.612516 8.387924 2.218439 8.951152 9.636121 44 H 5.844301 4.979467 7.978430 6.428705 5.631605 45 H 9.289294 9.603526 2.749890 10.658831 10.943142 46 H 7.369380 6.657678 2.675478 8.636583 8.025444 47 H 11.288153 11.233568 4.665551 12.659243 12.613425 48 H 9.790287 8.865469 4.638583 11.031534 10.203242 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804308 2.546449 9.844817 0.000000 25 C 2.096058 7.722292 5.704809 7.931758 0.000000 26 C 8.866457 3.040589 11.151280 1.406465 9.065493 27 C 7.928714 3.785775 9.802042 1.406135 7.695586 28 C 9.885578 4.426587 12.256479 2.431518 9.867184 29 C 9.051140 4.970838 11.038164 2.431243 8.620520 30 C 9.976756 5.237712 12.213623 2.813532 9.671278 31 C 11.193332 6.646523 13.486264 4.245917 10.733946 32 H 4.986679 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871121 6.152573 4.633060 3.882066 34 H 2.658149 4.642353 5.125874 6.040114 4.151326 35 H 6.441963 4.883770 5.769504 4.927685 6.570756 36 H 6.205532 5.795620 4.359813 6.424046 6.645256 37 H 7.051432 4.633137 5.967352 5.385285 7.643518 38 H 3.709967 5.718069 5.167906 5.629197 3.182080 39 H 4.733813 7.337598 3.378697 7.476989 4.359052 40 H 5.075419 8.535149 2.164661 10.006483 6.379544 41 H 5.829384 9.484966 2.145790 9.896384 5.632466 42 H 1.080850 6.991689 5.196261 8.194220 3.154959 43 H 7.673279 1.079819 9.861363 2.953570 8.536806 44 H 3.140449 8.543305 6.307215 8.497094 1.081039 45 H 9.046915 2.744149 11.396700 2.166607 9.473589 46 H 7.308797 4.047834 8.896044 2.148702 6.968517 47 H 10.748575 5.087279 13.247584 3.414328 10.790026 48 H 9.353589 5.911640 11.188432 3.414062 8.690988 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733645 4.909780 6.823694 6.145388 7.008901 34 H 7.083209 6.476360 8.293755 7.780467 8.610061 35 H 6.262559 4.725541 7.206750 5.914076 7.064967 36 H 7.717620 6.398438 8.780439 7.641866 8.755379 37 H 6.541035 5.591907 7.645923 6.848167 7.787935 38 H 6.965596 5.254137 7.809382 6.323619 7.537073 39 H 8.870160 7.072743 9.756065 8.149013 9.442419 40 H 11.179348 10.263174 12.416467 11.595523 12.615824 41 H 11.280767 9.549395 12.217306 10.632505 11.929676 42 H 9.188347 8.482220 10.289099 9.661910 10.512509 43 H 2.932051 4.329676 4.271318 5.333231 5.317429 44 H 9.627912 8.110058 10.316009 8.910185 9.992705 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969285 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483430 4.864427 4.903142 1.774367 38 H 8.700177 4.050710 2.602132 3.472969 3.491865 39 H 10.592184 4.314121 4.552821 4.598602 3.559431 40 H 13.975275 4.506072 6.160858 4.660336 6.484496 41 H 13.077556 5.801476 6.627303 6.136240 5.586592 42 H 11.776153 4.948297 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722179 5.433224 5.936488 44 H 10.955831 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948289 7.113290 6.724861 46 H 4.608234 5.582589 4.415854 5.965818 3.871700 47 H 2.679506 8.980833 7.715776 9.136441 8.224859 48 H 2.681522 8.061401 6.627403 8.296546 6.131081 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164185 4.713443 2.454637 0.000000 40 H 4.993426 6.183435 6.090260 4.956631 0.000000 41 H 4.535132 6.302391 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388228 4.703639 43 H 6.827654 5.588286 6.718537 8.400806 9.375077 44 H 7.335236 8.394377 3.709959 4.758053 7.205003 45 H 8.026152 6.748369 7.500522 9.376273 11.218924 46 H 5.569762 4.982425 4.337215 6.054036 9.507590 47 H 9.765321 8.558179 8.841846 10.813942 13.319401 48 H 7.888276 7.263614 6.398460 8.119457 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920342 4.170250 9.359243 0.000000 45 H 11.718163 9.246036 2.271326 10.118301 0.000000 46 H 8.531358 7.926993 4.798473 7.359539 4.300287 47 H 13.268183 11.104834 4.721839 11.245058 2.456556 48 H 10.575614 10.055086 6.354237 8.860012 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565257171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1643 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2823 2596. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000205 -0.000000765 -0.000000590 2 9 0.000000125 -0.000000855 -0.000000209 3 9 -0.000000017 -0.000000101 -0.000000129 4 8 -0.000000075 0.000000378 0.000000150 5 7 -0.000000162 -0.000000396 0.000000794 6 7 0.000000086 0.000000051 -0.000000345 7 7 -0.000000226 -0.000000014 0.000000998 8 7 -0.000000276 -0.000000509 0.000001379 9 7 -0.000000119 0.000001209 0.000000103 10 6 -0.000000021 -0.000000073 -0.000000008 11 6 0.000000107 -0.000000137 -0.000000442 12 6 -0.000000018 -0.000000436 0.000000342 13 6 -0.000000043 -0.000000078 -0.000000103 14 6 0.000000150 0.000000241 -0.000000787 15 6 0.000000112 -0.000000276 -0.000000438 16 6 0.000000180 -0.000000431 -0.000000180 17 6 -0.000000005 0.000000293 0.000000121 18 6 0.000000114 -0.000000145 -0.000000359 19 6 0.000000082 -0.000000496 -0.000000099 20 6 0.000000046 0.000000330 -0.000000002 21 6 -0.000000151 -0.000000683 0.000000984 22 6 0.000000161 -0.000000600 -0.000000509 23 6 0.000000018 -0.000000072 -0.000000153 24 6 0.000000003 0.000000154 -0.000000348 25 6 -0.000000334 -0.000000055 0.000001354 26 6 0.000000080 -0.000000028 -0.000000306 27 6 0.000000027 0.000000596 -0.000000137 28 6 0.000000076 0.000000271 -0.000000262 29 6 -0.000000085 0.000000839 0.000000016 30 6 -0.000000071 0.000000703 -0.000000123 31 6 -0.000000158 0.000000946 0.000000068 32 1 0.000000193 -0.000000447 -0.000000592 33 1 -0.000000069 -0.000000400 0.000000375 34 1 0.000000022 -0.000000762 0.000000215 35 1 0.000000105 0.000000545 -0.000000665 36 1 0.000000176 0.000000310 -0.000000798 37 1 0.000000247 0.000000164 -0.000001105 38 1 -0.000000135 0.000000335 0.000000458 39 1 -0.000000114 0.000000599 0.000000149 40 1 0.000000109 -0.000000794 -0.000000237 41 1 -0.000000084 0.000000605 0.000000080 42 1 -0.000000115 -0.000001012 0.000000892 43 1 0.000000208 -0.000000809 -0.000000527 44 1 -0.000000391 0.000000166 0.000001599 45 1 0.000000139 -0.000000361 -0.000000420 46 1 -0.000000026 0.000000694 -0.000000069 47 1 0.000000052 0.000000128 -0.000000259 48 1 -0.000000131 0.000001177 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001599 RMS 0.000000465 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 0.000000016 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 54 DE= 2.09D-11 DEPred=-1.56D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00241 0.00295 0.00453 0.00578 Eigenvalues --- 0.00674 0.00955 0.01236 0.01410 0.01455 Eigenvalues --- 0.01747 0.01851 0.01927 0.01998 0.02018 Eigenvalues --- 0.02082 0.02091 0.02111 0.02124 0.02130 Eigenvalues --- 0.02139 0.02149 0.02162 0.02181 0.02193 Eigenvalues --- 0.02202 0.02227 0.02234 0.02252 0.02390 Eigenvalues --- 0.02443 0.02507 0.02708 0.02868 0.03808 Eigenvalues --- 0.04748 0.04882 0.05189 0.05528 0.05612 Eigenvalues --- 0.05621 0.05824 0.05954 0.06405 0.07193 Eigenvalues --- 0.07810 0.08085 0.08264 0.09429 0.12378 Eigenvalues --- 0.14283 0.15153 0.15419 0.15984 0.15998 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16011 Eigenvalues --- 0.16012 0.16097 0.16106 0.16429 0.17375 Eigenvalues --- 0.18026 0.18722 0.20064 0.21150 0.21952 Eigenvalues --- 0.22444 0.22721 0.23094 0.23957 0.24131 Eigenvalues --- 0.24196 0.24473 0.24783 0.24960 0.25011 Eigenvalues --- 0.25186 0.25656 0.25759 0.26004 0.26513 Eigenvalues --- 0.27061 0.27299 0.28153 0.29150 0.30795 Eigenvalues --- 0.31658 0.31840 0.33140 0.34234 0.34430 Eigenvalues --- 0.34536 0.34651 0.34698 0.34845 0.35182 Eigenvalues --- 0.35277 0.35436 0.35490 0.35529 0.35555 Eigenvalues --- 0.35630 0.35683 0.35727 0.35966 0.36127 Eigenvalues --- 0.36143 0.40600 0.41054 0.41393 0.41957 Eigenvalues --- 0.42358 0.42774 0.43940 0.44470 0.45377 Eigenvalues --- 0.45648 0.46150 0.46601 0.46926 0.47144 Eigenvalues --- 0.47235 0.48023 0.48884 0.49378 0.50956 Eigenvalues --- 0.51599 0.53036 0.53593 0.54766 0.59468 Eigenvalues --- 0.62809 0.63829 1.25525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.24828907D-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= 1.01955941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 0.00000 0.00000 1.87042 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3.13250 D84 -0.00825 -0.00000 0.00000 0.00000 0.00000 -0.00825 D85 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D86 -3.13630 -0.00000 0.00000 0.00000 0.00000 -3.13630 D87 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D88 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05552 0.00000 0.00000 0.00002 0.00002 -3.05550 D90 0.08705 0.00000 0.00000 0.00002 0.00002 0.08707 D91 0.09069 0.00000 0.00000 0.00002 0.00002 0.09071 D92 -3.04993 0.00000 0.00000 0.00002 0.00002 -3.04991 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01176 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-0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.007679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801145 2.573671 2 9 0 -3.571809 -1.088425 1.762078 3 9 0 -7.055755 -1.114357 -1.388146 4 8 0 -0.881492 0.248938 -1.298832 5 7 0 -2.097696 2.061160 0.693424 6 7 0 1.545450 -1.031312 0.247034 7 7 0 -1.780922 2.763221 -0.430102 8 7 0 -3.429271 3.811263 0.714014 9 7 0 8.644189 1.043180 -1.642077 10 6 0 -1.567085 -0.226786 -0.158140 11 6 0 -0.895876 -1.588490 0.252278 12 6 0 -1.417773 0.807717 0.993748 13 6 0 -3.056456 -0.467854 -0.479198 14 6 0 -0.813846 -2.555120 -0.943447 15 6 0 0.473756 -1.417738 0.869468 16 6 0 -3.985248 -0.883649 0.479319 17 6 0 -3.549057 -0.283567 -1.777166 18 6 0 2.657254 -1.002420 1.071297 19 6 0 -5.327664 -1.107729 0.209042 20 6 0 -4.888877 -0.495677 -2.100925 21 6 0 -3.082338 2.703245 1.354390 22 6 0 2.414601 -1.387438 2.368539 23 6 0 -5.757330 -0.904319 -1.097019 24 6 0 3.950185 -0.573004 0.507603 25 6 0 -2.610171 3.797925 -0.369614 26 6 0 5.138497 -0.616844 1.258693 27 6 0 4.007933 -0.103701 -0.816646 28 6 0 6.344644 -0.202555 0.711587 29 6 0 5.210071 0.312444 -1.373782 30 6 0 6.390327 0.267282 -0.612926 31 6 0 7.633468 0.695274 -1.181392 32 1 0 -1.542249 -2.027665 1.017404 33 1 0 -0.355614 1.018413 1.134287 34 1 0 -1.835896 0.425661 1.924256 35 1 0 -0.157223 -2.147941 -1.712950 36 1 0 -1.803881 -2.721148 -1.375101 37 1 0 -0.415028 -3.519416 -0.617062 38 1 0 -1.049491 1.210154 -1.366284 39 1 0 -2.849501 0.027222 -2.543518 40 1 0 -6.008122 -1.427816 0.988362 41 1 0 -5.258935 -0.349824 -3.109121 42 1 0 -3.501923 2.336906 2.280662 43 1 0 3.102667 -1.446904 3.198622 44 1 0 -2.616101 4.564907 -1.131421 45 1 0 5.127388 -0.983418 2.279589 46 1 0 3.094377 -0.069935 -1.398030 47 1 0 7.254727 -0.241987 1.300110 48 1 0 5.242793 0.674085 -2.395800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676224 4.288999 6.323613 0.000000 5 N 5.154890 3.637982 6.244933 2.955061 0.000000 6 N 2.575969 5.337130 8.755652 3.149411 4.799496 7 N 6.022561 4.779969 6.616444 2.808075 1.362184 8 N 7.241518 5.012553 6.467781 4.820050 2.199176 9 N 9.388878 12.859339 15.849533 9.564896 11.039880 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392175 2.404640 3.867677 12 C 3.742964 2.970783 6.415187 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947910 14 C 3.923027 4.132484 6.421447 2.827298 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260098 1.363208 3.601203 3.752050 3.504368 17 C 6.303254 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267839 10.020177 4.439159 5.669027 19 C 6.559980 2.344210 2.353157 4.886991 4.550733 20 C 7.441398 4.124174 2.363510 4.154148 4.704944 21 C 6.039662 3.844808 6.154968 4.231659 1.348581 22 C 1.725638 6.024476 10.191904 5.195341 5.921120 23 C 7.526504 3.603448 1.347137 5.014432 5.039114 24 C 4.000753 7.643281 11.181128 5.223398 6.599258 25 C 7.163519 5.417128 6.703070 4.055501 2.099770 26 C 4.730118 8.737575 12.488117 6.597786 7.736519 27 C 4.997735 8.066721 11.124443 4.925783 6.651740 28 C 6.107511 10.011210 13.594519 7.514165 8.740586 29 C 6.318622 9.429606 12.348541 6.092355 7.793254 30 C 6.798876 10.330669 13.539092 7.304119 8.773316 31 C 8.227312 11.721937 14.801715 8.527458 10.003805 32 H 2.781434 2.357080 6.084369 3.314283 4.139079 33 H 3.353849 3.895741 7.470159 2.605515 2.077627 34 H 3.475207 2.309145 6.371075 3.366068 2.063575 35 H 4.395667 4.985759 6.983090 2.537930 5.222317 36 H 4.792827 3.953890 5.492188 3.110953 5.218773 37 H 3.807223 4.640613 7.104797 3.857835 5.974242 38 H 5.275998 4.629492 6.440422 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896140 40 H 6.953445 2.578652 2.616024 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774691 5.501420 42 H 5.941741 3.465069 6.164502 4.902964 2.137105 43 H 2.458085 6.836724 11.150900 6.243116 6.754725 44 H 8.099242 6.422295 7.213216 4.654512 3.141266 45 H 4.460954 8.715209 12.723931 7.101439 7.999201 46 H 4.925314 7.447257 10.203729 3.989868 5.989437 47 H 6.807331 10.869395 14.586900 8.555323 9.650926 48 H 7.140769 9.904120 12.468688 6.236261 8.083938 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635335 12.608802 0.000000 10 C 3.240262 3.009955 4.531471 10.396393 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404139 1.555421 13 C 4.692807 3.474082 4.457981 11.854982 1.542536 14 C 3.050494 5.429872 7.079439 10.143484 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357266 4.733539 12.950509 2.585603 17 C 5.532676 3.771445 4.794576 12.265959 2.559821 18 C 1.384324 6.010961 7.768203 6.884059 4.467456 19 C 6.873644 5.288869 5.296732 14.257129 3.879799 20 C 6.870254 4.803275 5.348277 13.628005 3.857593 21 C 6.048932 2.209455 1.325951 12.216631 3.628887 22 C 2.320137 6.531675 7.994672 7.797481 4.856444 23 C 7.426520 5.450454 5.562051 14.542819 4.347263 24 C 2.461847 6.697407 8.586080 5.409885 5.568064 25 C 6.400857 1.327376 1.358438 11.656260 4.163058 26 C 3.755692 7.883858 9.659785 4.843555 6.864720 27 C 2.838257 6.471437 8.542943 4.846807 5.615123 28 C 4.892332 8.724913 10.565991 3.518451 7.959426 29 C 4.226367 7.467987 9.551904 3.521239 6.906403 30 C 5.089077 8.545902 10.523548 2.596356 7.985695 31 C 6.487331 9.668069 11.648439 1.163970 9.303085 32 H 3.334678 5.010472 6.143776 10.966606 2.150741 33 H 2.933025 2.742840 4.174207 9.418347 2.165306 34 H 4.045905 3.318163 3.932662 11.087481 2.198709 35 H 2.826215 5.329316 7.218626 9.362325 2.845344 36 H 4.087161 5.565236 7.048311 11.108717 2.785482 37 H 3.283412 6.432118 8.037181 10.194967 3.518417 38 H 3.789549 1.955363 4.093502 9.699040 1.947386 39 H 5.312558 3.618574 5.026591 11.573663 2.720136 40 H 7.600212 6.119317 5.845826 15.090236 4.741281 41 H 7.617602 5.381893 5.939586 14.049539 4.727916 42 H 6.399728 3.239110 2.152532 12.829250 4.032850 43 H 3.362963 7.398799 8.745731 7.767970 5.879041 44 H 7.108890 2.106050 2.152872 11.809211 5.000803 45 H 4.118720 8.312910 9.932593 5.643975 7.164565 46 H 2.455535 5.721205 7.879238 5.665598 4.826090 47 H 5.858997 9.678215 11.442034 3.498389 8.941537 48 H 4.854204 7.586899 9.732293 3.503401 7.224481 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662135 1.400478 3.651906 4.947124 18 C 3.693102 4.459648 5.944433 4.303325 2.231790 19 C 4.457999 4.424019 2.457947 4.878292 5.847115 20 C 4.761918 4.829534 2.447150 4.710302 6.199296 21 C 4.941079 2.548306 3.663139 6.170617 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091407 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563965 7.076570 5.360067 3.595841 25 C 5.686742 3.495985 4.290461 6.627010 6.184583 26 C 6.194402 6.714481 8.378527 6.636017 4.748972 27 C 5.233979 5.791934 7.081813 5.410646 4.130385 28 C 7.386265 7.832968 9.479928 7.714770 5.997409 29 C 6.598501 7.055411 8.351324 6.685484 5.518911 30 C 7.568435 7.989987 9.476287 7.744372 6.327921 31 C 8.945428 9.309610 10.775918 9.054214 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839847 4.260677 3.137705 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796262 3.771563 39 H 3.774076 3.895031 2.132920 3.656858 4.977993 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645315 5.738288 3.432396 5.414083 7.059275 42 H 5.129772 2.887603 3.960045 6.446128 5.647552 43 H 4.968837 5.511731 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093918 7.346989 7.024444 45 H 6.384028 6.906569 8.651706 6.939487 4.881943 46 H 4.577296 5.181734 6.231800 4.653708 3.718302 47 H 8.327265 8.741167 10.466013 8.688268 6.895608 48 H 7.057962 7.474627 8.593889 7.015695 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800896 4.352645 6.837764 4.569117 5.043401 22 C 6.691863 7.346470 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844907 1.474387 9.298040 9.216258 25 C 4.952642 4.418290 7.270854 5.637823 5.159938 26 C 9.160859 9.208751 2.518005 10.530113 10.575914 27 C 8.135035 7.619911 2.489249 9.445289 8.997570 28 C 10.354927 10.202243 3.790253 11.718134 11.583961 29 C 9.456137 8.788644 3.771492 10.750167 10.157291 30 C 10.496199 10.022486 4.287724 11.826986 11.402486 31 C 11.842530 11.241082 5.720094 13.159600 12.612416 32 H 2.750737 3.857302 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902043 4.139861 4.791175 4.181590 5.135333 35 H 4.588928 3.870989 4.121351 5.613338 5.026834 36 H 3.402005 3.024748 5.370346 4.186846 3.872563 37 H 4.571192 4.651741 4.315639 5.534680 5.600016 38 H 4.050794 2.940723 4.957545 5.114391 4.265026 39 H 3.355168 1.083172 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721615 4.830639 7.109792 4.414799 5.398655 43 H 7.612517 8.387923 2.218439 8.951152 9.636121 44 H 5.844298 4.979467 7.978432 6.428702 5.631604 45 H 9.289299 9.603528 2.749890 10.658834 10.943143 46 H 7.369373 6.657671 2.675478 8.636577 8.025439 47 H 11.288156 11.233570 4.665551 12.659246 12.613426 48 H 9.790281 8.865463 4.638582 11.031529 10.203237 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116591 8.889542 0.000000 24 C 7.804309 2.546449 9.844817 0.000000 25 C 2.096058 7.722293 5.704807 7.931759 0.000000 26 C 8.866469 3.040589 11.151281 1.406465 9.065508 27 C 7.928701 3.785775 9.802039 1.406135 7.695572 28 C 9.885589 4.426587 12.256480 2.431518 9.867196 29 C 9.051128 4.970837 11.038161 2.431243 8.620506 30 C 9.976754 5.237712 12.213622 2.813531 9.671277 31 C 11.193330 6.646523 13.486262 4.245916 10.733944 32 H 4.986677 4.229908 4.847639 5.704626 6.082909 33 H 3.212807 3.871122 6.152574 4.633060 3.882066 34 H 2.658149 4.642353 5.125875 6.040113 4.151326 35 H 6.441963 4.883769 5.769503 4.927684 6.570756 36 H 6.205531 5.795620 4.359812 6.424045 6.645256 37 H 7.051431 4.633135 5.967351 5.385284 7.643518 38 H 3.709967 5.718070 5.167905 5.629197 3.182080 39 H 4.733815 7.337598 3.378697 7.476987 4.359053 40 H 5.075416 8.535150 2.164662 10.006483 6.379540 41 H 5.829386 9.484965 2.145790 9.896382 5.632466 42 H 1.080850 6.991690 5.196261 8.194220 3.154959 43 H 7.673280 1.079819 9.861363 2.953570 8.536807 44 H 3.140449 8.543307 6.307213 8.497096 1.081039 45 H 9.046938 2.744150 11.396703 2.166607 9.473613 46 H 7.308772 4.047833 8.896039 2.148702 6.968489 47 H 10.748593 5.087280 13.247586 3.414329 10.790045 48 H 9.353568 5.911639 11.188427 3.414062 8.690964 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153853 8.101088 7.535762 8.417275 33 H 5.733655 4.909768 6.823701 6.145377 7.008899 34 H 7.083216 6.476350 8.293760 7.780458 8.610059 35 H 6.262553 4.725548 7.206745 5.914083 7.064967 36 H 7.717614 6.398444 8.780434 7.641872 8.755379 37 H 6.541026 5.591916 7.645916 6.848176 7.787936 38 H 6.965603 5.254128 7.809387 6.323611 7.537072 39 H 8.870160 7.072739 9.756065 8.149009 9.442417 40 H 11.179350 10.263172 12.416468 11.595520 12.615823 41 H 11.280766 9.549391 12.217305 10.632502 11.929674 42 H 9.188358 8.482207 10.289109 9.661898 10.512507 43 H 2.932052 4.329674 4.271319 5.333230 5.317428 44 H 9.627927 8.110044 10.316023 8.910171 9.992705 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324194 3.271140 0.000000 34 H 9.969282 2.631999 1.779506 0.000000 35 H 8.310312 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730626 4.559516 1.776004 37 H 9.102766 2.483430 4.864427 4.903142 1.774367 38 H 8.700176 4.050710 2.602132 3.472970 3.491865 39 H 10.592182 4.314120 4.552822 4.598603 3.559429 40 H 13.975274 4.506072 6.160858 4.660337 6.484496 41 H 13.077554 5.801475 6.627303 6.136241 5.586590 42 H 11.776150 4.948296 3.598870 2.560377 6.873850 43 H 6.655945 5.164324 4.722179 5.433223 5.936487 44 H 10.955830 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867869 5.948307 7.113304 6.724849 46 H 4.608234 5.582591 4.415831 5.965801 3.871716 47 H 2.679506 8.980832 7.715788 9.136451 8.224852 48 H 2.681522 8.061403 6.627386 8.296532 6.131092 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164184 4.713441 2.454637 0.000000 40 H 4.993426 6.183436 6.090259 4.956631 0.000000 41 H 4.535130 6.302389 4.815644 2.503486 4.302640 42 H 6.467756 7.226496 4.536983 5.388229 4.703637 43 H 6.827654 5.588285 6.718538 8.400805 9.375078 44 H 7.335236 8.394377 3.709959 4.758054 7.204999 45 H 8.026142 6.748352 7.500533 9.376275 11.218928 46 H 5.569774 4.982444 4.337197 6.054029 9.507585 47 H 9.765314 8.558167 8.841855 10.813943 13.319404 48 H 7.888286 7.263629 6.398446 8.119451 11.935394 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531268 7.666844 0.000000 44 H 5.920342 4.170250 9.359245 0.000000 45 H 11.718163 9.246057 2.271329 10.118326 0.000000 46 H 8.531353 7.926969 4.798471 7.359510 4.300287 47 H 13.268183 11.104850 4.721840 11.245079 2.456556 48 H 10.575610 10.055066 6.354235 8.859987 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566774881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1279 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000249 -0.000000809 -0.000000611 2 9 0.000000122 -0.000000851 -0.000000213 3 9 0.000000035 -0.000000087 -0.000000129 4 8 -0.000000095 0.000000354 0.000000110 5 7 -0.000000199 -0.000000303 0.000000681 6 7 0.000000013 -0.000000004 -0.000000353 7 7 -0.000000246 -0.000000003 0.000001046 8 7 -0.000000356 -0.000000431 0.000001392 9 7 -0.000000138 0.000001202 0.000000113 10 6 0.000000037 -0.000000083 0.000000058 11 6 0.000000128 -0.000000127 -0.000000443 12 6 -0.000000037 -0.000000414 0.000000314 13 6 0.000000031 -0.000000094 -0.000000010 14 6 0.000000163 0.000000219 -0.000000775 15 6 0.000000113 -0.000000209 -0.000000474 16 6 0.000000049 -0.000000476 -0.000000124 17 6 -0.000000055 0.000000322 0.000000015 18 6 0.000000166 -0.000000138 -0.000000277 19 6 0.000000029 -0.000000473 -0.000000240 20 6 -0.000000092 0.000000296 0.000000021 21 6 -0.000000075 -0.000000775 0.000001037 22 6 0.000000130 -0.000000596 -0.000000478 23 6 0.000000107 -0.000000090 -0.000000007 24 6 0.000000069 0.000000127 -0.000000242 25 6 -0.000000217 -0.000000176 0.000001315 26 6 0.000000172 0.000000016 -0.000000349 27 6 -0.000000023 0.000000582 -0.000000170 28 6 -0.000000022 0.000000292 -0.000000329 29 6 0.000000071 0.000000843 0.000000030 30 6 0.000000016 0.000000697 -0.000000053 31 6 -0.000000240 0.000000922 0.000000087 32 1 0.000000196 -0.000000454 -0.000000581 33 1 -0.000000070 -0.000000398 0.000000375 34 1 0.000000006 -0.000000777 0.000000225 35 1 0.000000110 0.000000554 -0.000000669 36 1 0.000000153 0.000000305 -0.000000812 37 1 0.000000243 0.000000162 -0.000001110 38 1 -0.000000125 0.000000384 0.000000453 39 1 -0.000000062 0.000000621 0.000000112 40 1 0.000000162 -0.000000781 -0.000000263 41 1 -0.000000073 0.000000612 0.000000074 42 1 -0.000000149 -0.000001000 0.000000924 43 1 0.000000204 -0.000000804 -0.000000552 44 1 -0.000000407 0.000000186 0.000001601 45 1 0.000000122 -0.000000334 -0.000000435 46 1 -0.000000074 0.000000677 -0.000000107 47 1 0.000000005 0.000000144 -0.000000270 48 1 -0.000000147 0.000001166 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001601 RMS 0.000000465 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 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 55 DE= 1.68D-11 DEPred=-1.01D-12 R=-1.67D+01 Trust test=-1.67D+01 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00241 0.00308 0.00468 0.00570 Eigenvalues --- 0.00676 0.00955 0.01221 0.01409 0.01456 Eigenvalues --- 0.01747 0.01844 0.01925 0.01998 0.02018 Eigenvalues --- 0.02082 0.02090 0.02110 0.02124 0.02130 Eigenvalues --- 0.02139 0.02149 0.02162 0.02181 0.02193 Eigenvalues --- 0.02203 0.02227 0.02234 0.02252 0.02384 Eigenvalues --- 0.02443 0.02503 0.02702 0.02871 0.03809 Eigenvalues --- 0.04747 0.04872 0.05191 0.05528 0.05613 Eigenvalues --- 0.05621 0.05822 0.05936 0.06409 0.07174 Eigenvalues --- 0.07796 0.08087 0.08264 0.09418 0.12345 Eigenvalues --- 0.14218 0.15099 0.15363 0.15979 0.15998 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16014 0.16092 0.16109 0.16439 0.17374 Eigenvalues --- 0.18036 0.18686 0.19891 0.20869 0.21950 Eigenvalues --- 0.22434 0.22715 0.23068 0.23944 0.24103 Eigenvalues --- 0.24194 0.24472 0.24776 0.24965 0.25010 Eigenvalues --- 0.25183 0.25656 0.25766 0.25985 0.26509 Eigenvalues --- 0.27083 0.27302 0.28131 0.29126 0.30787 Eigenvalues --- 0.31645 0.31846 0.33048 0.34178 0.34427 Eigenvalues --- 0.34537 0.34655 0.34703 0.34835 0.35178 Eigenvalues --- 0.35270 0.35433 0.35479 0.35522 0.35550 Eigenvalues --- 0.35632 0.35703 0.35729 0.35966 0.36118 Eigenvalues --- 0.36152 0.40559 0.41027 0.41352 0.41929 Eigenvalues --- 0.42426 0.42778 0.43990 0.44440 0.45403 Eigenvalues --- 0.45639 0.46160 0.46626 0.46932 0.47136 Eigenvalues --- 0.47220 0.48055 0.49002 0.49397 0.50862 Eigenvalues --- 0.51602 0.53078 0.53567 0.54761 0.59476 Eigenvalues --- 0.62632 0.63812 1.25429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.41570111D-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= 1.03428222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 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0.00000 0.00000 0.00000 3.13882 D30 -0.90671 -0.00000 0.00000 0.00000 0.00000 -0.90671 D31 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D32 -2.97089 -0.00000 0.00000 0.00000 0.00000 -2.97088 D33 -2.97440 -0.00000 0.00000 0.00000 0.00000 -2.97440 D34 -0.80319 0.00000 0.00000 0.00000 0.00000 -0.80319 D35 1.24461 -0.00000 0.00000 0.00000 0.00000 1.24461 D36 1.18753 -0.00000 0.00000 0.00000 0.00000 1.18753 D37 -2.92445 0.00000 0.00000 0.00000 0.00000 -2.92445 D38 -0.87665 -0.00000 0.00000 0.00000 0.00000 -0.87665 D39 1.15717 -0.00000 0.00000 -0.00000 -0.00000 1.15717 D40 -0.92873 -0.00000 0.00000 -0.00000 -0.00000 -0.92874 D41 -3.02844 -0.00000 0.00000 -0.00000 -0.00000 -3.02844 D42 -3.07933 -0.00000 0.00000 -0.00000 -0.00000 -3.07933 D43 1.11795 -0.00000 0.00000 -0.00000 -0.00000 1.11795 D44 -0.98175 -0.00000 0.00000 -0.00000 -0.00000 -0.98175 D45 -0.97061 0.00000 0.00000 -0.00000 -0.00000 -0.97061 D46 -3.05652 0.00000 0.00000 -0.00000 -0.00000 -3.05652 D47 1.12697 0.00000 0.00000 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-0.00825 0.00000 0.00000 0.00000 0.00000 -0.00825 D85 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D86 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13631 D87 3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D88 0.00085 -0.00000 0.00000 -0.00001 -0.00001 0.00084 D89 -3.05550 -0.00000 0.00000 -0.00007 -0.00007 -3.05558 D90 0.08707 -0.00000 0.00000 -0.00008 -0.00008 0.08699 D91 0.09071 -0.00000 0.00000 -0.00008 -0.00008 0.09063 D92 -3.04991 -0.00000 0.00000 -0.00008 -0.00008 -3.04999 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 -0.00001 -0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13735 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D112 -0.00550 0.00000 0.00000 0.00001 0.00001 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.419288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801168 2.573657 2 9 0 -3.571806 -1.088438 1.762073 3 9 0 -7.055759 -1.114342 -1.388144 4 8 0 -0.881494 0.248945 -1.298833 5 7 0 -2.097693 2.061155 0.693436 6 7 0 1.545450 -1.031313 0.247027 7 7 0 -1.780919 2.763223 -0.430085 8 7 0 -3.429263 3.811261 0.714042 9 7 0 8.644191 1.043174 -1.642077 10 6 0 -1.567085 -0.226786 -0.158143 11 6 0 -0.895876 -1.588493 0.252266 12 6 0 -1.417771 0.807709 0.993751 13 6 0 -3.056457 -0.467851 -0.479200 14 6 0 -0.813847 -2.555115 -0.943466 15 6 0 0.473756 -1.417745 0.869457 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549060 -0.283553 -1.777165 18 6 0 2.657253 -1.002425 1.071292 19 6 0 -5.327665 -1.107728 0.209040 20 6 0 -4.888882 -0.495659 -2.100923 21 6 0 -3.082331 2.703239 1.354410 22 6 0 2.414600 -1.387456 2.368530 23 6 0 -5.757333 -0.904308 -1.097019 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610166 3.797929 -0.369588 26 6 0 5.138481 -0.616763 1.258720 27 6 0 4.007948 -0.103778 -0.816674 28 6 0 6.344628 -0.202476 0.711614 29 6 0 5.210087 0.312365 -1.373810 30 6 0 6.390327 0.267280 -0.612926 31 6 0 7.633469 0.695271 -1.181392 32 1 0 -1.542249 -2.027673 1.017389 33 1 0 -0.355611 1.018403 1.134291 34 1 0 -1.835894 0.425648 1.924258 35 1 0 -0.157224 -2.147932 -1.712966 36 1 0 -1.803882 -2.721140 -1.375120 37 1 0 -0.415030 -3.519414 -0.617087 38 1 0 -1.049492 1.210161 -1.366279 39 1 0 -2.849506 0.027241 -2.543516 40 1 0 -6.008121 -1.427821 0.988359 41 1 0 -5.258942 -0.349797 -3.109117 42 1 0 -3.501916 2.336894 2.280681 43 1 0 3.102666 -1.446936 3.198612 44 1 0 -2.616096 4.564916 -1.131390 45 1 0 5.127360 -0.983267 2.279642 46 1 0 3.094403 -0.070070 -1.398080 47 1 0 7.254699 -0.241844 1.300161 48 1 0 5.242821 0.673944 -2.395850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676227 4.289000 6.323612 0.000000 5 N 5.154892 3.637985 6.244932 2.955061 0.000000 6 N 2.575968 5.337128 8.755653 3.149413 4.799492 7 N 6.022563 4.779971 6.616443 2.808075 1.362184 8 N 7.241519 5.012558 6.467783 4.820051 2.199176 9 N 9.388879 12.859339 15.849536 9.564899 11.039881 10 C 3.913958 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742965 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923026 4.132483 6.421451 2.827298 5.063365 15 C 1.768805 4.155933 7.866537 3.052219 4.329674 16 C 5.260096 1.363208 3.601203 3.752050 3.504369 17 C 6.303254 3.629678 3.624705 2.761931 3.702431 18 C 2.554503 6.267835 10.020178 4.439161 5.669022 19 C 6.559977 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039663 3.844813 6.154969 4.231660 1.348581 22 C 1.725638 6.024471 10.191903 5.195343 5.921118 23 C 7.526503 3.603447 1.347137 5.014431 5.039113 24 C 4.000754 7.643278 11.181130 5.223400 6.599253 25 C 7.163520 5.417132 6.703070 4.055502 2.099770 26 C 4.730119 8.737559 12.488113 6.597774 7.736472 27 C 4.997737 8.066732 11.124452 4.925803 6.651783 28 C 6.107512 10.011197 13.594516 7.514155 8.740546 29 C 6.318624 9.429616 12.348550 6.092373 7.793294 30 C 6.798877 10.330668 13.539095 7.304122 8.773315 31 C 8.227313 11.721936 14.801718 8.527461 10.003806 32 H 2.781432 2.357078 6.084370 3.314283 4.139079 33 H 3.353852 3.895741 7.470158 2.605516 2.077627 34 H 3.475208 2.309145 6.371073 3.366069 2.063575 35 H 4.395666 4.985759 6.983094 2.537930 5.222318 36 H 4.792825 3.953890 5.492192 3.110952 5.218773 37 H 3.807220 4.640612 7.104800 3.857835 5.974242 38 H 5.276001 4.629494 6.440422 0.978115 2.462792 39 H 6.519096 4.506057 4.508953 2.339115 3.896138 40 H 6.953442 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774690 5.501418 42 H 5.941741 3.465075 6.164504 4.902965 2.137105 43 H 2.458085 6.836720 11.150899 6.243120 6.754727 44 H 8.099244 6.422299 7.213217 4.654513 3.141266 45 H 4.460954 8.715184 12.723923 7.101419 7.999121 46 H 4.925316 7.447280 10.203744 3.989910 5.989526 47 H 6.807331 10.869374 14.586893 8.555307 9.650862 48 H 7.140771 9.904139 12.468701 6.236289 8.084008 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958189 2.263725 0.000000 9 N 7.633108 10.635338 12.608803 0.000000 10 C 3.240262 3.009955 4.531472 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566550 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474082 4.457983 11.854984 1.542537 14 C 3.050496 5.429872 7.079441 10.143483 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733543 12.950510 2.585603 17 C 5.532679 3.771444 4.794576 12.265963 2.559821 18 C 1.384325 6.010957 7.768197 6.884059 4.467456 19 C 6.873644 5.288870 5.296736 14.257131 3.879799 20 C 6.870256 4.803274 5.348278 13.628009 3.857593 21 C 6.048928 2.209455 1.325951 12.216631 3.628888 22 C 2.320136 6.531673 7.994668 7.797483 4.856443 23 C 7.426521 5.450454 5.562053 14.542822 4.347264 24 C 2.461847 6.697403 8.586072 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656263 4.163058 26 C 3.755695 7.883810 9.659726 4.843554 6.864707 27 C 2.838253 6.471486 8.542994 4.846807 5.615139 28 C 4.892334 8.724871 10.565938 3.518450 7.959414 29 C 4.226364 7.468031 9.551952 3.521238 6.906417 30 C 5.089077 8.545901 10.523545 2.596356 7.985696 31 C 6.487330 9.668071 11.648438 1.163970 9.303086 32 H 3.334678 5.010472 6.143777 10.966605 2.150741 33 H 2.933020 2.742840 4.174207 9.418348 2.165306 34 H 4.045902 3.318163 3.932661 11.087482 2.198709 35 H 2.826218 5.329316 7.218628 9.362323 2.845344 36 H 4.087163 5.565236 7.048313 11.108716 2.785481 37 H 3.283416 6.432118 8.037182 10.194965 3.518417 38 H 3.789549 1.955364 4.093503 9.699043 1.947386 39 H 5.312561 3.618572 5.026590 11.573668 2.720136 40 H 7.600212 6.119319 5.845830 15.090237 4.741282 41 H 7.617605 5.381891 5.939585 14.049544 4.727916 42 H 6.399724 3.239110 2.152532 12.829250 4.032851 43 H 3.362963 7.398802 8.745731 7.767974 5.879043 44 H 7.108887 2.106050 2.152872 11.809214 5.000804 45 H 4.118727 8.312829 9.932492 5.643974 7.164541 46 H 2.455528 5.721305 7.879341 5.665598 4.826124 47 H 5.859000 9.678149 11.441951 3.498388 8.941518 48 H 4.854200 7.586979 9.732381 3.503402 7.224505 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098631 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507791 17 C 3.586202 3.662134 1.400478 3.651910 4.947126 18 C 3.693103 4.459644 5.944433 4.303329 2.231791 19 C 4.457999 4.424018 2.457947 4.878294 5.847114 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663141 6.170619 5.464746 22 C 3.934239 4.625563 6.236000 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214096 6.554167 24 C 4.957894 5.563960 7.076570 5.360070 3.595842 25 C 5.686742 3.495985 4.290463 6.627011 6.184583 26 C 6.194407 6.714445 8.378517 6.636041 4.748974 27 C 5.233976 5.791967 7.081826 5.410623 4.130383 28 C 7.386268 7.832939 9.479919 7.714790 5.997411 29 C 6.598498 7.055439 8.351336 6.685464 5.518910 30 C 7.568435 7.989987 9.476288 7.744373 6.327921 31 C 8.945428 9.309610 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111438 33 H 2.804597 1.091937 3.479493 4.158977 2.587046 34 H 2.781358 1.089330 2.839846 4.260676 3.137704 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729272 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771563 39 H 3.774078 3.895029 2.132920 3.656861 4.977996 40 H 5.167465 5.105774 3.433306 5.655371 6.482975 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129773 2.887603 3.960047 6.446130 5.647551 43 H 4.968836 5.511732 7.240145 5.807232 3.512404 44 H 6.537438 4.479822 5.093919 7.346990 7.024444 45 H 6.384037 6.906508 8.651689 6.939530 4.881949 46 H 4.577289 5.181802 6.231825 4.653659 3.718298 47 H 8.327270 8.741121 10.465999 8.688298 6.895610 48 H 7.057956 7.474676 8.593908 7.015660 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352645 6.837758 4.569120 5.043401 22 C 6.691860 7.346471 1.374757 8.042655 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844909 1.474388 9.298040 9.216261 25 C 4.952645 4.418290 7.270849 5.637826 5.159938 26 C 9.160848 9.208746 2.518006 10.530104 10.575910 27 C 8.135047 7.619924 2.489249 9.445299 8.997581 28 C 10.354917 10.202239 3.790254 11.718127 11.583958 29 C 9.456148 8.788656 3.771493 10.750177 10.157302 30 C 10.496200 10.022490 4.287725 11.826987 11.402490 31 C 11.842531 11.241086 5.720094 13.159601 12.612420 32 H 2.750736 3.857302 4.323177 3.978580 4.823991 33 H 4.149828 4.513290 3.628370 5.486150 5.771442 34 H 2.902042 4.139859 4.791170 4.181588 5.135331 35 H 4.588929 3.870993 4.121355 5.613340 5.026838 36 H 3.402007 3.024751 5.370349 4.186849 3.872567 37 H 4.571192 4.651744 4.315644 5.534681 5.600019 38 H 4.050796 2.940723 4.957544 5.114392 4.265026 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721619 4.830639 7.109784 4.414802 5.398656 43 H 7.612515 8.387925 2.218439 8.951149 9.636122 44 H 5.844301 4.979467 7.978427 6.428705 5.631604 45 H 9.289280 9.603518 2.749891 10.658819 10.943136 46 H 7.369396 6.657694 2.675478 8.636596 8.025457 47 H 11.288140 11.233561 4.665551 12.659233 12.613419 48 H 9.790299 8.865481 4.638583 11.031545 10.203253 21 22 23 24 25 21 C 0.000000 22 C 6.926649 0.000000 23 C 5.116593 8.889541 0.000000 24 C 7.804301 2.546450 9.844818 0.000000 25 C 2.096058 7.722291 5.704808 7.931753 0.000000 26 C 8.866415 3.040588 11.151275 1.406466 9.065452 27 C 7.928746 3.785778 9.802049 1.406135 7.695625 28 C 9.885542 4.426587 12.256475 2.431518 9.867147 29 C 9.051170 4.970840 11.038170 2.431243 8.620556 30 C 9.976751 5.237714 12.213624 2.813532 9.671276 31 C 11.193328 6.646524 13.486265 4.245917 10.733945 32 H 4.986678 4.229907 4.847639 5.704626 6.082910 33 H 3.212806 3.871120 6.152573 4.633054 3.882066 34 H 2.658148 4.642350 5.125873 6.040108 4.151326 35 H 6.441964 4.883770 5.769507 4.927688 6.570757 36 H 6.205533 5.795620 4.359815 6.424049 6.645257 37 H 7.051432 4.633137 5.967354 5.385289 7.643519 38 H 3.709968 5.718071 5.167905 5.629197 3.182081 39 H 4.733814 7.337600 3.378697 7.476991 4.359051 40 H 5.075420 8.535146 2.164661 10.006481 6.379543 41 H 5.829385 9.484966 2.145790 9.896386 5.632465 42 H 1.080850 6.991685 5.196263 8.194211 3.154959 43 H 7.673280 1.079819 9.861362 2.953571 8.536809 44 H 3.140449 8.543305 6.307215 8.497090 1.081039 45 H 9.046845 2.744146 11.396693 2.166608 9.473519 46 H 7.308864 4.047837 8.896056 2.148702 6.968595 47 H 10.748518 5.087278 13.247577 3.414328 10.789967 48 H 9.353644 5.911643 11.188442 3.414062 8.691054 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832354 6.153849 8.101091 7.535759 8.417275 33 H 5.733611 4.909808 6.823666 6.145410 7.008898 34 H 7.083181 6.476379 8.293732 7.780484 8.610058 35 H 6.262579 4.725523 7.206766 5.914061 7.064968 36 H 7.717637 6.398423 8.780453 7.641853 8.755380 37 H 6.541064 5.591882 7.645947 6.848146 7.787937 38 H 6.965578 5.254160 7.809366 6.323640 7.537073 39 H 8.870157 7.072753 9.756063 8.149022 9.442421 40 H 11.179340 10.263181 12.416460 11.595528 12.615823 41 H 11.280766 9.549402 12.217305 10.632512 11.929679 42 H 9.188305 8.482249 10.289062 9.661937 10.512504 43 H 2.932049 4.329680 4.271318 5.333236 5.317432 44 H 9.627870 8.110099 10.315971 8.910224 9.992704 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324194 3.271140 0.000000 34 H 9.969282 2.631999 1.779506 0.000000 35 H 8.310311 3.063919 4.262852 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102765 2.483430 4.864426 4.903141 1.774367 38 H 8.700178 4.050710 2.602132 3.472970 3.491865 39 H 10.592186 4.314121 4.552821 4.598602 3.559435 40 H 13.975275 4.506071 6.160858 4.660336 6.484498 41 H 13.077559 5.801476 6.627302 6.136239 5.586596 42 H 11.776148 4.948297 3.598869 2.560377 6.873852 43 H 6.655949 5.164322 4.722181 5.433223 5.936487 44 H 10.955831 7.016596 4.777118 5.203772 7.172629 45 H 4.590950 6.867878 5.948234 7.113244 6.724893 46 H 4.608234 5.582584 4.415912 5.965860 3.871659 47 H 2.679506 8.980837 7.715734 9.136406 8.224883 48 H 2.681522 8.061397 6.627443 8.296576 6.131052 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454636 0.000000 40 H 4.993428 6.183436 6.090260 4.956631 0.000000 41 H 4.535135 6.302394 4.815644 2.503486 4.302640 42 H 6.467759 7.226497 4.536984 5.388229 4.703641 43 H 6.827652 5.588283 6.718542 8.400808 9.375074 44 H 7.335237 8.394378 3.709960 4.758053 7.205002 45 H 8.026182 6.748419 7.500491 9.376266 11.218911 46 H 5.569730 4.982373 4.337265 6.054053 9.507603 47 H 9.765343 8.558215 8.841821 10.813936 13.319390 48 H 7.888252 7.263576 6.398496 8.119470 11.935409 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531270 7.666842 0.000000 44 H 5.920341 4.170250 9.359247 0.000000 45 H 11.718160 9.245965 2.271317 10.118230 0.000000 46 H 8.531370 7.927053 4.798479 7.359621 4.300288 47 H 13.268179 11.104777 4.721837 11.244997 2.456555 48 H 10.575624 10.055136 6.354243 8.860084 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564564720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1644 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1351 330. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000190 -0.000000713 -0.000000550 2 9 0.000000143 -0.000000854 -0.000000216 3 9 0.000000034 -0.000000092 -0.000000130 4 8 -0.000000059 0.000000358 0.000000159 5 7 -0.000000063 -0.000000344 0.000000758 6 7 0.000000042 0.000000045 -0.000000311 7 7 -0.000000340 -0.000000043 0.000001005 8 7 -0.000000282 -0.000000462 0.000001314 9 7 -0.000000166 0.000001197 0.000000129 10 6 -0.000000008 -0.000000081 0.000000059 11 6 0.000000182 -0.000000189 -0.000000513 12 6 -0.000000050 -0.000000408 0.000000298 13 6 0.000000051 -0.000000081 0.000000051 14 6 0.000000137 0.000000291 -0.000000750 15 6 0.000000135 -0.000000269 -0.000000483 16 6 0.000000040 -0.000000469 -0.000000147 17 6 -0.000000046 0.000000316 0.000000001 18 6 0.000000157 -0.000000129 -0.000000382 19 6 0.000000025 -0.000000467 -0.000000276 20 6 -0.000000108 0.000000289 0.000000016 21 6 -0.000000170 -0.000000767 0.000001003 22 6 0.000000156 -0.000000610 -0.000000528 23 6 0.000000096 -0.000000096 0.000000027 24 6 0.000000068 0.000000108 -0.000000252 25 6 -0.000000231 -0.000000055 0.000001342 26 6 0.000000060 0.000000001 -0.000000375 27 6 -0.000000077 0.000000559 -0.000000050 28 6 -0.000000021 0.000000227 -0.000000227 29 6 -0.000000094 0.000000873 -0.000000040 30 6 -0.000000024 0.000000670 0.000000002 31 6 0.000000018 0.000001009 -0.000000038 32 1 0.000000169 -0.000000477 -0.000000578 33 1 -0.000000057 -0.000000389 0.000000370 34 1 0.000000018 -0.000000778 0.000000233 35 1 0.000000113 0.000000545 -0.000000668 36 1 0.000000146 0.000000306 -0.000000817 37 1 0.000000254 0.000000163 -0.000001110 38 1 -0.000000127 0.000000367 0.000000480 39 1 -0.000000072 0.000000609 0.000000106 40 1 0.000000160 -0.000000778 -0.000000264 41 1 -0.000000061 0.000000611 0.000000073 42 1 -0.000000141 -0.000001021 0.000000932 43 1 0.000000214 -0.000000799 -0.000000532 44 1 -0.000000408 0.000000172 0.000001608 45 1 0.000000128 -0.000000385 -0.000000444 46 1 -0.000000058 0.000000711 -0.000000090 47 1 0.000000057 0.000000123 -0.000000274 48 1 -0.000000129 0.000001205 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001608 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000032 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 56 DE= 1.46D-11 DEPred=-1.42D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00117 0.00241 0.00297 0.00455 0.00575 Eigenvalues --- 0.00677 0.00956 0.01228 0.01410 0.01454 Eigenvalues --- 0.01748 0.01841 0.01927 0.01998 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02124 0.02130 Eigenvalues --- 0.02139 0.02149 0.02162 0.02181 0.02193 Eigenvalues --- 0.02203 0.02227 0.02234 0.02252 0.02388 Eigenvalues --- 0.02443 0.02527 0.02709 0.02868 0.03809 Eigenvalues --- 0.04737 0.04871 0.05191 0.05528 0.05612 Eigenvalues --- 0.05624 0.05823 0.05936 0.06405 0.07192 Eigenvalues --- 0.07791 0.08082 0.08259 0.09416 0.12337 Eigenvalues --- 0.14246 0.15133 0.15342 0.15976 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16012 Eigenvalues --- 0.16018 0.16096 0.16108 0.16424 0.17378 Eigenvalues --- 0.18018 0.18667 0.20065 0.21087 0.21950 Eigenvalues --- 0.22441 0.22722 0.23045 0.23962 0.24099 Eigenvalues --- 0.24196 0.24467 0.24782 0.24966 0.25008 Eigenvalues --- 0.25184 0.25663 0.25767 0.26004 0.26489 Eigenvalues --- 0.27063 0.27295 0.28136 0.29099 0.30798 Eigenvalues --- 0.31642 0.31849 0.33123 0.34209 0.34426 Eigenvalues --- 0.34536 0.34653 0.34704 0.34840 0.35181 Eigenvalues --- 0.35277 0.35434 0.35487 0.35524 0.35547 Eigenvalues --- 0.35630 0.35701 0.35729 0.35971 0.36120 Eigenvalues --- 0.36152 0.40634 0.41022 0.41376 0.41952 Eigenvalues --- 0.42365 0.42816 0.44009 0.44454 0.45374 Eigenvalues --- 0.45634 0.46154 0.46611 0.46930 0.47142 Eigenvalues --- 0.47192 0.48028 0.48980 0.49382 0.50823 Eigenvalues --- 0.51597 0.53011 0.53531 0.54748 0.59484 Eigenvalues --- 0.62543 0.63854 1.25442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.95130083D-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: 0.46458 0.53542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 -0.00000 0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 -0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 -0.00000 0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 0.00000 2.06346 R23 2.05853 0.00000 -0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 -0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 -0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 -0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 -0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 -0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 -0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 -0.00000 0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 -0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 0.00000 0.00000 -0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 0.00000 2.65501 R50 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 -0.00000 0.00000 2.70682 A1 1.55581 -0.00000 -0.00000 0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 -0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 -0.00000 -0.00000 0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 -0.00000 0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 -0.00000 0.00000 1.79188 A9 1.87029 -0.00000 -0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 -0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 -0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 -0.00000 -0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 -0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 -0.00000 0.00000 0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 -0.00000 0.00000 1.87042 A21 1.95483 -0.00000 -0.00000 0.00000 -0.00000 1.95483 A22 1.89063 0.00000 -0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 -0.00000 0.00000 0.00000 1.89339 A25 1.94172 0.00000 0.00000 -0.00000 0.00000 1.94172 A26 1.90827 -0.00000 -0.00000 0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 -0.00000 0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 0.00000 1.90027 A34 1.89688 -0.00000 -0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 0.00000 1.89062 A36 1.97868 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.292511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801154 2.573665 2 9 0 -3.571808 -1.088434 1.762075 3 9 0 -7.055757 -1.114351 -1.388146 4 8 0 -0.881493 0.248942 -1.298832 5 7 0 -2.097695 2.061158 0.693430 6 7 0 1.545450 -1.031312 0.247031 7 7 0 -1.780920 2.763222 -0.430093 8 7 0 -3.429268 3.811262 0.714026 9 7 0 8.644190 1.043176 -1.642078 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588491 0.252273 12 6 0 -1.417774 0.807713 0.993750 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813846 -2.555117 -0.943456 15 6 0 0.473756 -1.417741 0.869463 16 6 0 -3.985248 -0.883653 0.479318 17 6 0 -3.549059 -0.283559 -1.777165 18 6 0 2.657254 -1.002422 1.071295 19 6 0 -5.327665 -1.107730 0.209040 20 6 0 -4.888880 -0.495668 -2.100924 21 6 0 -3.082336 2.703242 1.354399 22 6 0 2.414601 -1.387445 2.368535 23 6 0 -5.757331 -0.904314 -1.097019 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610168 3.797928 -0.369602 26 6 0 5.138490 -0.616806 1.258705 27 6 0 4.007941 -0.103737 -0.816659 28 6 0 6.344637 -0.202519 0.711599 29 6 0 5.210079 0.312406 -1.373796 30 6 0 6.390327 0.267280 -0.612927 31 6 0 7.633468 0.695271 -1.181393 32 1 0 -1.542248 -2.027669 1.017397 33 1 0 -0.355614 1.018408 1.134291 34 1 0 -1.835897 0.425655 1.924257 35 1 0 -0.157223 -2.147935 -1.712958 36 1 0 -1.803881 -2.721144 -1.375109 37 1 0 -0.415028 -3.519414 -0.617074 38 1 0 -1.049491 1.210158 -1.366280 39 1 0 -2.849504 0.027233 -2.543516 40 1 0 -6.008121 -1.427821 0.988359 41 1 0 -5.258938 -0.349810 -3.109119 42 1 0 -3.501923 2.336901 2.280670 43 1 0 3.102667 -1.446917 3.198618 44 1 0 -2.616096 4.564912 -1.131407 45 1 0 5.127376 -0.983347 2.279614 46 1 0 3.094389 -0.069998 -1.398053 47 1 0 7.254714 -0.241920 1.300133 48 1 0 5.242807 0.674018 -2.395824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676225 4.289000 6.323613 0.000000 5 N 5.154890 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337129 8.755653 3.149412 4.799495 7 N 6.022560 4.779972 6.616445 2.808074 1.362184 8 N 7.241518 5.012559 6.467783 4.820050 2.199176 9 N 9.388879 12.859340 15.849534 9.564898 11.039882 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742964 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020178 4.439160 5.669025 19 C 6.559979 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039662 3.844814 6.154968 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195342 5.921119 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643281 11.181129 5.223399 6.599257 25 C 7.163518 5.417133 6.703072 4.055501 2.099770 26 C 4.730119 8.737568 12.488115 6.597780 7.736498 27 C 4.997736 8.066727 11.124448 4.925793 6.651761 28 C 6.107512 10.011205 13.594518 7.514160 8.740568 29 C 6.318623 9.429612 12.348545 6.092364 7.793274 30 C 6.798876 10.330670 13.539093 7.304120 8.773317 31 C 8.227312 11.721938 14.801717 8.527460 10.003807 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353849 3.895741 7.470158 2.605516 2.077626 34 H 3.475208 2.309146 6.371072 3.366068 2.063576 35 H 4.395667 4.985758 6.983092 2.537930 5.222317 36 H 4.792827 3.953888 5.492190 3.110952 5.218773 37 H 3.807223 4.640611 7.104798 3.857835 5.974242 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896137 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941742 3.465075 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243118 6.754726 44 H 8.099241 6.422300 7.213219 4.654512 3.141266 45 H 4.460954 8.715198 12.723928 7.101430 7.999165 46 H 4.925315 7.447268 10.203736 3.989888 5.989480 47 H 6.807331 10.869386 14.586897 8.555316 9.650897 48 H 7.140770 9.904130 12.468694 6.236275 8.083973 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635337 12.608803 0.000000 10 C 3.240263 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566553 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457982 11.854983 1.542537 14 C 3.050495 5.429871 7.079440 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733543 12.950510 2.585603 17 C 5.532678 3.771445 4.794575 12.265961 2.559821 18 C 1.384325 6.010959 7.768201 6.884059 4.467456 19 C 6.873644 5.288871 5.296736 14.257130 3.879799 20 C 6.870255 4.803275 5.348277 13.628007 3.857593 21 C 6.048931 2.209455 1.325951 12.216633 3.628888 22 C 2.320137 6.531672 7.994670 7.797482 4.856443 23 C 7.426521 5.450455 5.562053 14.542820 4.347263 24 C 2.461847 6.697405 8.586077 5.409885 5.568064 25 C 6.400856 1.327376 1.358438 11.656261 4.163058 26 C 3.755694 7.883835 9.659758 4.843554 6.864714 27 C 2.838255 6.471460 8.542967 4.846807 5.615131 28 C 4.892333 8.724893 10.565967 3.518451 7.959421 29 C 4.226365 7.468008 9.551927 3.521238 6.906410 30 C 5.089077 8.545902 10.523548 2.596356 7.985696 31 C 6.487330 9.668070 11.648440 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933024 2.742839 4.174207 9.418350 2.165306 34 H 4.045905 3.318163 3.932662 11.087485 2.198709 35 H 2.826216 5.329315 7.218626 9.362323 2.845344 36 H 4.087161 5.565236 7.048312 11.108716 2.785481 37 H 3.283413 6.432118 8.037182 10.194964 3.518417 38 H 3.789549 1.955363 4.093502 9.699041 1.947386 39 H 5.312560 3.618572 5.026588 11.573665 2.720136 40 H 7.600212 6.119320 5.845831 15.090237 4.741281 41 H 7.617604 5.381892 5.939584 14.049541 4.727916 42 H 6.399728 3.239110 2.152532 12.829253 4.032850 43 H 3.362963 7.398799 8.745731 7.767972 5.879042 44 H 7.108887 2.106050 2.152872 11.809211 5.000804 45 H 4.118723 8.312871 9.932547 5.643974 7.164554 46 H 2.455532 5.721252 7.879287 5.665598 4.826107 47 H 5.858998 9.678184 11.441996 3.498388 8.941528 48 H 4.854202 7.586936 9.732335 3.503401 7.224493 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214094 6.554167 24 C 4.957893 5.563964 7.076570 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194404 6.714466 8.378523 6.636028 4.748973 27 C 5.233978 5.791952 7.081819 5.410635 4.130384 28 C 7.386266 7.832956 9.479924 7.714779 5.997410 29 C 6.598499 7.055426 8.351330 6.685474 5.518910 30 C 7.568435 7.989989 9.476288 7.744372 6.327921 31 C 8.945428 9.309612 10.775919 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511731 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384032 6.906542 8.651698 6.939507 4.881946 46 H 4.577293 5.181768 6.231812 4.653684 3.718300 47 H 8.327267 8.741147 10.466007 8.688281 6.895609 48 H 7.057959 7.474652 8.593898 7.015678 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352643 6.837762 4.569120 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844908 1.474387 9.298040 9.216260 25 C 4.952646 4.418290 7.270851 5.637827 5.159939 26 C 9.160854 9.208749 2.518006 10.530109 10.575912 27 C 8.135041 7.619918 2.489249 9.445294 8.997575 28 C 10.354923 10.202241 3.790253 11.718131 11.583960 29 C 9.456143 8.788650 3.771493 10.750172 10.157296 30 C 10.496200 10.022488 4.287725 11.826987 11.402488 31 C 11.842531 11.241084 5.720094 13.159601 12.612418 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791175 4.181588 5.135331 35 H 4.588928 3.870991 4.121353 5.613338 5.026836 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571191 4.651743 4.315641 5.534680 5.600018 38 H 4.050796 2.940724 4.957543 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721618 4.830637 7.109790 4.414801 5.398654 43 H 7.612516 8.387924 2.218439 8.951151 9.636121 44 H 5.844302 4.979467 7.978428 6.428707 5.631605 45 H 9.289291 9.603524 2.749890 10.658828 10.943140 46 H 7.369384 6.657682 2.675478 8.636587 8.025447 47 H 11.288149 11.233566 4.665551 12.659240 12.613423 48 H 9.790290 8.865472 4.638582 11.031537 10.203244 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804307 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704810 7.931756 0.000000 26 C 8.866446 3.040589 11.151279 1.406466 9.065481 27 C 7.928723 3.785776 9.802044 1.406135 7.695596 28 C 9.885569 4.426587 12.256478 2.431518 9.867172 29 C 9.051149 4.970838 11.038166 2.431243 8.620529 30 C 9.976755 5.237713 12.213623 2.813532 9.671276 31 C 11.193331 6.646524 13.486264 4.245916 10.733944 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871121 6.152573 4.633059 3.882066 34 H 2.658149 4.642353 5.125873 6.040114 4.151326 35 H 6.441963 4.883770 5.769505 4.927686 6.570755 36 H 6.205532 5.795620 4.359813 6.424046 6.645256 37 H 7.051432 4.633137 5.967353 5.385286 7.643518 38 H 3.709967 5.718069 5.167906 5.629196 3.182080 39 H 4.733812 7.337599 3.378697 7.476989 4.359051 40 H 5.075420 8.535148 2.164661 10.006482 6.379545 41 H 5.829383 9.484966 2.145790 9.896384 5.632465 42 H 1.080850 6.991689 5.196261 8.194218 3.154959 43 H 7.673280 1.079819 9.861363 2.953570 8.536806 44 H 3.140449 8.543305 6.307216 8.497092 1.081039 45 H 9.046896 2.744148 11.396698 2.166607 9.473569 46 H 7.308816 4.047835 8.896047 2.148702 6.968539 47 H 10.748560 5.087279 13.247582 3.414328 10.790008 48 H 9.353605 5.911641 11.188434 3.414062 8.691006 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153851 8.101090 7.535760 8.417275 33 H 5.733636 4.909789 6.823687 6.145395 7.008901 34 H 7.083203 6.476366 8.293750 7.780473 8.610061 35 H 6.262564 4.725535 7.206754 5.914072 7.064967 36 H 7.717625 6.398434 8.780443 7.641862 8.755379 37 H 6.541043 5.591899 7.645930 6.848161 7.787935 38 H 6.965590 5.254143 7.809376 6.323624 7.537072 39 H 8.870159 7.072746 9.756064 8.149015 9.442419 40 H 11.179346 10.263176 12.416465 11.595524 12.615824 41 H 11.280766 9.549396 12.217305 10.632507 11.929676 42 H 9.188336 8.482229 10.289090 9.661919 10.512509 43 H 2.932051 4.329677 4.271319 5.333233 5.317429 44 H 9.627899 8.110068 10.315997 8.910195 9.992703 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271139 0.000000 34 H 9.969285 2.632000 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483430 4.864426 4.903142 1.774367 38 H 8.700176 4.050710 2.602132 3.472969 3.491864 39 H 10.592184 4.314122 4.552821 4.598602 3.559433 40 H 13.975275 4.506071 6.160858 4.660336 6.484496 41 H 13.077556 5.801477 6.627302 6.136239 5.586593 42 H 11.776152 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722179 5.433225 5.936488 44 H 10.955829 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867873 5.948274 7.113278 6.724870 46 H 4.608234 5.582588 4.415871 5.965831 3.871688 47 H 2.679506 8.980834 7.715765 9.136433 8.224866 48 H 2.681522 8.061400 6.627415 8.296555 6.131072 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535133 6.302392 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703640 43 H 6.827653 5.588285 6.718538 8.400807 9.375077 44 H 7.335236 8.394377 3.709959 4.758053 7.205005 45 H 8.026161 6.748383 7.500512 9.376271 11.218921 46 H 5.569753 4.982410 4.337228 6.054040 9.507594 47 H 9.765327 8.558188 8.841838 10.813940 13.319398 48 H 7.888269 7.263602 6.398469 8.119460 11.935401 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666845 0.000000 44 H 5.920342 4.170250 9.359244 0.000000 45 H 11.718162 9.246017 2.271324 10.118280 0.000000 46 H 8.531361 7.927010 4.798475 7.359561 4.300288 47 H 13.268181 11.104819 4.721838 11.245039 2.456556 48 H 10.575616 10.055101 6.354238 8.860031 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565217416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1630 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000213 -0.000000791 -0.000000552 2 9 0.000000129 -0.000000850 -0.000000213 3 9 0.000000020 -0.000000094 -0.000000120 4 8 -0.000000047 0.000000328 0.000000141 5 7 -0.000000237 -0.000000414 0.000000923 6 7 0.000000061 0.000000031 -0.000000373 7 7 -0.000000131 0.000000051 0.000000809 8 7 -0.000000180 -0.000000670 0.000001419 9 7 -0.000000241 0.000001163 0.000000158 10 6 -0.000000006 -0.000000086 -0.000000053 11 6 0.000000122 -0.000000172 -0.000000485 12 6 -0.000000029 -0.000000500 0.000000329 13 6 -0.000000004 -0.000000060 -0.000000065 14 6 0.000000162 0.000000255 -0.000000785 15 6 0.000000189 -0.000000224 -0.000000449 16 6 0.000000125 -0.000000460 -0.000000102 17 6 -0.000000047 0.000000303 0.000000046 18 6 0.000000029 -0.000000149 -0.000000399 19 6 0.000000076 -0.000000488 -0.000000135 20 6 0.000000018 0.000000320 0.000000014 21 6 -0.000000285 -0.000000522 0.000000995 22 6 0.000000172 -0.000000598 -0.000000455 23 6 0.000000004 -0.000000079 -0.000000151 24 6 0.000000064 0.000000136 -0.000000261 25 6 -0.000000412 -0.000000004 0.000001409 26 6 0.000000052 -0.000000027 -0.000000279 27 6 -0.000000055 0.000000567 -0.000000148 28 6 0.000000017 0.000000228 -0.000000122 29 6 -0.000000152 0.000000841 -0.000000078 30 6 -0.000000125 0.000000676 -0.000000071 31 6 0.000000212 0.000001079 -0.000000106 32 1 0.000000168 -0.000000458 -0.000000572 33 1 -0.000000005 -0.000000383 0.000000378 34 1 0.000000006 -0.000000774 0.000000241 35 1 0.000000101 0.000000544 -0.000000655 36 1 0.000000163 0.000000311 -0.000000798 37 1 0.000000245 0.000000173 -0.000001102 38 1 -0.000000151 0.000000378 0.000000468 39 1 -0.000000095 0.000000605 0.000000140 40 1 0.000000116 -0.000000793 -0.000000240 41 1 -0.000000075 0.000000608 0.000000082 42 1 -0.000000080 -0.000001008 0.000000844 43 1 0.000000203 -0.000000807 -0.000000530 44 1 -0.000000378 0.000000144 0.000001602 45 1 0.000000135 -0.000000337 -0.000000439 46 1 -0.000000043 0.000000679 -0.000000085 47 1 0.000000094 0.000000150 -0.000000244 48 1 -0.000000119 0.000001179 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001602 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000036 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 57 DE= -3.05D-11 DEPred=-1.29D-11 R= 2.36D+00 Trust test= 2.36D+00 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00108 0.00241 0.00314 0.00469 0.00560 Eigenvalues --- 0.00682 0.00955 0.01223 0.01408 0.01455 Eigenvalues --- 0.01747 0.01847 0.01924 0.01998 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02124 0.02130 Eigenvalues --- 0.02139 0.02149 0.02162 0.02182 0.02193 Eigenvalues --- 0.02203 0.02227 0.02234 0.02253 0.02383 Eigenvalues --- 0.02443 0.02512 0.02700 0.02871 0.03808 Eigenvalues --- 0.04745 0.04869 0.05193 0.05529 0.05612 Eigenvalues --- 0.05623 0.05818 0.05923 0.06409 0.07173 Eigenvalues --- 0.07779 0.08086 0.08280 0.09414 0.12333 Eigenvalues --- 0.14205 0.15081 0.15340 0.15973 0.15995 Eigenvalues --- 0.16001 0.16004 0.16006 0.16008 0.16010 Eigenvalues --- 0.16013 0.16095 0.16110 0.16431 0.17392 Eigenvalues --- 0.18048 0.18676 0.19819 0.20799 0.21951 Eigenvalues --- 0.22435 0.22715 0.23068 0.23935 0.24109 Eigenvalues --- 0.24198 0.24460 0.24772 0.24954 0.25006 Eigenvalues --- 0.25180 0.25662 0.25764 0.25988 0.26519 Eigenvalues --- 0.27086 0.27323 0.28132 0.29103 0.30795 Eigenvalues --- 0.31652 0.31851 0.32963 0.34215 0.34426 Eigenvalues --- 0.34538 0.34651 0.34702 0.34836 0.35179 Eigenvalues --- 0.35263 0.35435 0.35495 0.35523 0.35547 Eigenvalues --- 0.35634 0.35692 0.35735 0.35963 0.36112 Eigenvalues --- 0.36124 0.40648 0.41020 0.41448 0.41959 Eigenvalues --- 0.42442 0.42794 0.43943 0.44462 0.45375 Eigenvalues --- 0.45656 0.46148 0.46530 0.46882 0.47145 Eigenvalues --- 0.47175 0.48043 0.48927 0.49420 0.51079 Eigenvalues --- 0.51593 0.53044 0.53549 0.54774 0.59458 Eigenvalues --- 0.62707 0.63787 1.25587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.50996357D-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: 0.58852 0.41148 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 -0.00000 0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 -0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 -0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 -0.00000 0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 -0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 -0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 -0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 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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 0.000010 0.000004 NO Predicted change in Energy=-5.131673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801156 2.573662 2 9 0 -3.571807 -1.088436 1.762074 3 9 0 -7.055757 -1.114348 -1.388146 4 8 0 -0.881493 0.248944 -1.298832 5 7 0 -2.097696 2.061157 0.693434 6 7 0 1.545450 -1.031313 0.247029 7 7 0 -1.780921 2.763223 -0.430088 8 7 0 -3.429268 3.811261 0.714035 9 7 0 8.644192 1.043172 -1.642078 10 6 0 -1.567085 -0.226785 -0.158142 11 6 0 -0.895876 -1.588491 0.252270 12 6 0 -1.417773 0.807712 0.993751 13 6 0 -3.056457 -0.467852 -0.479199 14 6 0 -0.813846 -2.555115 -0.943460 15 6 0 0.473756 -1.417742 0.869460 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549059 -0.283556 -1.777165 18 6 0 2.657254 -1.002422 1.071294 19 6 0 -5.327665 -1.107730 0.209040 20 6 0 -4.888880 -0.495664 -2.100924 21 6 0 -3.082336 2.703240 1.354405 22 6 0 2.414600 -1.387447 2.368533 23 6 0 -5.757332 -0.904312 -1.097020 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610169 3.797928 -0.369595 26 6 0 5.138486 -0.616787 1.258712 27 6 0 4.007945 -0.103756 -0.816666 28 6 0 6.344634 -0.202501 0.711605 29 6 0 5.210084 0.312386 -1.373803 30 6 0 6.390328 0.267279 -0.612927 31 6 0 7.633470 0.695268 -1.181393 32 1 0 -1.542248 -2.027671 1.017394 33 1 0 -0.355614 1.018407 1.134292 34 1 0 -1.835896 0.425651 1.924258 35 1 0 -0.157223 -2.147932 -1.712962 36 1 0 -1.803881 -2.721141 -1.375114 37 1 0 -0.415028 -3.519413 -0.617080 38 1 0 -1.049491 1.210160 -1.366279 39 1 0 -2.849504 0.027237 -2.543516 40 1 0 -6.008121 -1.427822 0.988358 41 1 0 -5.258939 -0.349804 -3.109118 42 1 0 -3.501921 2.336897 2.280675 43 1 0 3.102666 -1.446921 3.198616 44 1 0 -2.616098 4.564914 -1.131398 45 1 0 5.127369 -0.983312 2.279626 46 1 0 3.094396 -0.070031 -1.398065 47 1 0 7.254708 -0.241888 1.300145 48 1 0 5.242814 0.673984 -2.395836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676224 4.289000 6.323613 0.000000 5 N 5.154888 3.637985 6.244932 2.955061 0.000000 6 N 2.575969 5.337129 8.755653 3.149412 4.799495 7 N 6.022559 4.779971 6.616444 2.808075 1.362184 8 N 7.241516 5.012558 6.467782 4.820051 2.199176 9 N 9.388879 12.859341 15.849536 9.564900 11.039885 10 C 3.913957 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742962 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267837 10.020178 4.439160 5.669024 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039660 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195342 5.921118 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643280 11.181130 5.223400 6.599257 25 C 7.163517 5.417132 6.703071 4.055501 2.099770 26 C 4.730119 8.737565 12.488114 6.597778 7.736488 27 C 4.997736 8.066730 11.124450 4.925798 6.651773 28 C 6.107512 10.011202 13.594518 7.514159 8.740561 29 C 6.318624 9.429615 12.348548 6.092369 7.793286 30 C 6.798877 10.330670 13.539094 7.304122 8.773319 31 C 8.227313 11.721938 14.801718 8.527462 10.003810 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353848 3.895741 7.470158 2.605516 2.077627 34 H 3.475205 2.309145 6.371073 3.366068 2.063576 35 H 4.395667 4.985759 6.983092 2.537930 5.222318 36 H 4.792827 3.953889 5.492191 3.110952 5.218773 37 H 3.807224 4.640612 7.104799 3.857835 5.974243 38 H 5.275997 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896138 40 H 6.953442 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941739 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836721 11.150899 6.243118 6.754725 44 H 8.099240 6.422299 7.213218 4.654512 3.141266 45 H 4.460954 8.715192 12.723926 7.101425 7.999147 46 H 4.925316 7.447274 10.203740 3.989898 5.989502 47 H 6.807331 10.869382 14.586895 8.555312 9.650884 48 H 7.140770 9.904135 12.468698 6.236283 8.083991 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635341 12.608808 0.000000 10 C 3.240263 3.009955 4.531472 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404143 1.555421 13 C 4.692808 3.474083 4.457982 11.854985 1.542537 14 C 3.050495 5.429872 7.079440 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733542 12.950511 2.585603 17 C 5.532678 3.771444 4.794576 12.265962 2.559821 18 C 1.384325 6.010959 7.768200 6.884059 4.467456 19 C 6.873645 5.288870 5.296735 14.257132 3.879799 20 C 6.870256 4.803275 5.348277 13.628008 3.857593 21 C 6.048931 2.209455 1.325951 12.216636 3.628888 22 C 2.320137 6.531672 7.994668 7.797483 4.856443 23 C 7.426521 5.450454 5.562052 14.542822 4.347263 24 C 2.461847 6.697406 8.586077 5.409885 5.568065 25 C 6.400856 1.327376 1.358438 11.656266 4.163059 26 C 3.755695 7.883826 9.659746 4.843555 6.864711 27 C 2.838254 6.471474 8.542982 4.846807 5.615136 28 C 4.892333 8.724886 10.565957 3.518451 7.959419 29 C 4.226365 7.468021 9.551941 3.521239 6.906414 30 C 5.089077 8.545905 10.523550 2.596356 7.985697 31 C 6.487330 9.668074 11.648443 1.163970 9.303088 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933024 2.742840 4.174207 9.418352 2.165306 34 H 4.045904 3.318163 3.932661 11.087486 2.198709 35 H 2.826216 5.329316 7.218627 9.362322 2.845344 36 H 4.087161 5.565236 7.048312 11.108715 2.785481 37 H 3.283413 6.432118 8.037182 10.194963 3.518417 38 H 3.789549 1.955363 4.093503 9.699044 1.947386 39 H 5.312560 3.618572 5.026589 11.573667 2.720136 40 H 7.600212 6.119319 5.845830 15.090238 4.741281 41 H 7.617604 5.381891 5.939584 14.049543 4.727916 42 H 6.399727 3.239110 2.152531 12.829255 4.032850 43 H 3.362963 7.398799 8.745729 7.767973 5.879041 44 H 7.108889 2.106050 2.152872 11.809217 5.000804 45 H 4.118725 8.312854 9.932524 5.643974 7.164549 46 H 2.455531 5.721278 7.879314 5.665598 4.826115 47 H 5.858999 9.678171 11.441979 3.498389 8.941525 48 H 4.854201 7.586959 9.732359 3.503402 7.224499 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947125 18 C 3.693103 4.459646 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663141 6.170618 5.464746 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554167 24 C 4.957893 5.563964 7.076571 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714458 8.378521 6.636033 4.748974 27 C 5.233977 5.791960 7.081823 5.410629 4.130384 28 C 7.386267 7.832950 9.479923 7.714783 5.997410 29 C 6.598499 7.055434 8.351334 6.685468 5.518910 30 C 7.568436 7.989990 9.476289 7.744371 6.327922 31 C 8.945428 9.309614 10.775920 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158977 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895030 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647552 43 H 4.968836 5.511730 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346990 7.024443 45 H 6.384034 6.906528 8.651694 6.939516 4.881947 46 H 4.577291 5.181785 6.231819 4.653672 3.718299 47 H 8.327268 8.741137 10.466004 8.688288 6.895609 48 H 7.057958 7.474665 8.593904 7.015669 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352644 6.837761 4.569119 5.043400 22 C 6.691861 7.346470 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216260 25 C 4.952645 4.418290 7.270850 5.637826 5.159939 26 C 9.160852 9.208748 2.518006 10.530107 10.575912 27 C 8.135044 7.619921 2.489249 9.445297 8.997578 28 C 10.354921 10.202241 3.790253 11.718130 11.583959 29 C 9.456146 8.788653 3.771493 10.750175 10.157299 30 C 10.496201 10.022489 4.287725 11.826988 11.402490 31 C 11.842532 11.241085 5.720094 13.159602 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628373 5.486150 5.771442 34 H 2.902042 4.139859 4.791173 4.181588 5.135331 35 H 4.588929 3.870991 4.121353 5.613339 5.026837 36 H 3.402006 3.024750 5.370348 4.186847 3.872566 37 H 4.571192 4.651744 4.315642 5.534681 5.600018 38 H 4.050796 2.940724 4.957544 5.114392 4.265026 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830638 7.109788 4.414801 5.398654 43 H 7.612515 8.387924 2.218439 8.951150 9.636121 44 H 5.844301 4.979467 7.978429 6.428706 5.631605 45 H 9.289286 9.603521 2.749891 10.658824 10.943138 46 H 7.369390 6.657688 2.675478 8.636591 8.025452 47 H 11.288146 11.233564 4.665551 12.659238 12.613422 48 H 9.790295 8.865476 4.638583 11.031541 10.203249 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116592 8.889541 0.000000 24 C 7.804306 2.546449 9.844818 0.000000 25 C 2.096058 7.722290 5.704809 7.931756 0.000000 26 C 8.866434 3.040588 11.151277 1.406466 9.065470 27 C 7.928736 3.785777 9.802046 1.406135 7.695612 28 C 9.885559 4.426587 12.256477 2.431518 9.867164 29 C 9.051161 4.970839 11.038168 2.431243 8.620544 30 C 9.976757 5.237713 12.213624 2.813532 9.671280 31 C 11.193334 6.646524 13.486265 4.245917 10.733949 32 H 4.986678 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871120 6.152573 4.633058 3.882066 34 H 2.658149 4.642351 5.125873 6.040112 4.151326 35 H 6.441963 4.883770 5.769505 4.927686 6.570756 36 H 6.205532 5.795621 4.359814 6.424047 6.645257 37 H 7.051432 4.633137 5.967353 5.385287 7.643519 38 H 3.709968 5.718069 5.167906 5.629197 3.182081 39 H 4.733813 7.337599 3.378697 7.476990 4.359051 40 H 5.075419 8.535147 2.164661 10.006482 6.379544 41 H 5.829384 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991686 5.196261 8.194217 3.154959 43 H 7.673278 1.079819 9.861362 2.953571 8.536806 44 H 3.140449 8.543304 6.307215 8.497093 1.081039 45 H 9.046875 2.744147 11.396696 2.166607 9.473548 46 H 7.308840 4.047836 8.896051 2.148702 6.968567 47 H 10.748544 5.087279 13.247580 3.414329 10.789993 48 H 9.353626 5.911642 11.188438 3.414062 8.691032 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535760 8.417275 33 H 5.733627 4.909799 6.823679 6.145404 7.008902 34 H 7.083194 6.476373 8.293743 7.780480 8.610061 35 H 6.262570 4.725529 7.206759 5.914066 7.064966 36 H 7.717630 6.398428 8.780447 7.641858 8.755378 37 H 6.541051 5.591890 7.645936 6.848152 7.787935 38 H 6.965585 5.254152 7.809373 6.323633 7.537074 39 H 8.870158 7.072749 9.756064 8.149018 9.442421 40 H 11.179344 10.263179 12.416463 11.595527 12.615824 41 H 11.280766 9.549399 12.217305 10.632509 11.929677 42 H 9.188324 8.482240 10.289080 9.661929 10.512510 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627888 8.110085 10.315989 8.910212 9.992708 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271140 0.000000 34 H 9.969286 2.631999 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730625 4.559516 1.776004 37 H 9.102764 2.483430 4.864426 4.903142 1.774367 38 H 8.700179 4.050710 2.602131 3.472969 3.491865 39 H 10.592186 4.314121 4.552821 4.598602 3.559433 40 H 13.975276 4.506071 6.160858 4.660336 6.484497 41 H 13.077558 5.801476 6.627302 6.136239 5.586594 42 H 11.776154 4.948297 3.598869 2.560377 6.873851 43 H 6.655948 5.164323 4.722179 5.433223 5.936488 44 H 10.955834 7.016597 4.777118 5.203772 7.172628 45 H 4.590951 6.867875 5.948257 7.113264 6.724880 46 H 4.608234 5.582586 4.415891 5.965845 3.871674 47 H 2.679506 8.980836 7.715753 9.136422 8.224873 48 H 2.681522 8.061399 6.627430 8.296567 6.131062 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993427 6.183436 6.090260 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388228 4.703640 43 H 6.827653 5.588285 6.718538 8.400807 9.375076 44 H 7.335237 8.394378 3.709959 4.758053 7.205003 45 H 8.026170 6.748398 7.500503 9.376269 11.218917 46 H 5.569742 4.982392 4.337246 6.054046 9.507598 47 H 9.765334 8.558199 8.841831 10.813939 13.319395 48 H 7.888261 7.263589 6.398483 8.119465 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666842 0.000000 44 H 5.920342 4.170250 9.359244 0.000000 45 H 11.718161 9.245996 2.271321 10.118260 0.000000 46 H 8.531365 7.927032 4.798476 7.359590 4.300288 47 H 13.268181 11.104803 4.721838 11.245024 2.456555 48 H 10.575620 10.055120 6.354240 8.860059 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564636725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2420 753. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3350 3015. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000213 -0.000000792 -0.000000604 2 9 0.000000130 -0.000000845 -0.000000227 3 9 0.000000052 -0.000000087 -0.000000120 4 8 -0.000000068 0.000000378 0.000000143 5 7 -0.000000084 -0.000000355 0.000000664 6 7 0.000000094 0.000000015 -0.000000351 7 7 -0.000000304 -0.000000034 0.000001106 8 7 -0.000000363 -0.000000378 0.000001370 9 7 -0.000000095 0.000001214 0.000000095 10 6 -0.000000010 -0.000000053 0.000000047 11 6 0.000000139 -0.000000161 -0.000000473 12 6 -0.000000070 -0.000000388 0.000000333 13 6 0.000000037 -0.000000092 0.000000011 14 6 0.000000163 0.000000254 -0.000000771 15 6 0.000000075 -0.000000244 -0.000000415 16 6 0.000000029 -0.000000476 -0.000000149 17 6 -0.000000033 0.000000314 0.000000036 18 6 0.000000157 -0.000000147 -0.000000366 19 6 0.000000092 -0.000000469 -0.000000209 20 6 -0.000000080 0.000000297 0.000000019 21 6 -0.000000100 -0.000000803 0.000001018 22 6 0.000000171 -0.000000560 -0.000000512 23 6 0.000000049 -0.000000097 -0.000000038 24 6 0.000000067 0.000000135 -0.000000264 25 6 -0.000000217 -0.000000150 0.000001287 26 6 0.000000060 -0.000000007 -0.000000362 27 6 -0.000000026 0.000000561 -0.000000078 28 6 0.000000015 0.000000254 -0.000000238 29 6 -0.000000062 0.000000854 -0.000000019 30 6 -0.000000027 0.000000688 -0.000000050 31 6 -0.000000180 0.000000945 0.000000062 32 1 0.000000185 -0.000000459 -0.000000589 33 1 -0.000000072 -0.000000406 0.000000373 34 1 0.000000026 -0.000000768 0.000000222 35 1 0.000000107 0.000000543 -0.000000666 36 1 0.000000159 0.000000309 -0.000000803 37 1 0.000000246 0.000000169 -0.000001108 38 1 -0.000000134 0.000000358 0.000000445 39 1 -0.000000078 0.000000613 0.000000115 40 1 0.000000145 -0.000000781 -0.000000265 41 1 -0.000000068 0.000000610 0.000000070 42 1 -0.000000145 -0.000001017 0.000000937 43 1 0.000000194 -0.000000800 -0.000000542 44 1 -0.000000406 0.000000191 0.000001594 45 1 0.000000141 -0.000000359 -0.000000457 46 1 -0.000000042 0.000000707 -0.000000087 47 1 0.000000044 0.000000124 -0.000000278 48 1 -0.000000132 0.000001196 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001594 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000021 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 58 DE= 5.91D-12 DEPred=-5.13D-12 R=-1.15D+00 Trust test=-1.15D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00111 0.00241 0.00301 0.00455 0.00577 Eigenvalues --- 0.00678 0.00956 0.01232 0.01409 0.01454 Eigenvalues --- 0.01747 0.01844 0.01926 0.01998 0.02018 Eigenvalues --- 0.02082 0.02091 0.02111 0.02124 0.02130 Eigenvalues --- 0.02139 0.02149 0.02162 0.02182 0.02193 Eigenvalues --- 0.02203 0.02227 0.02234 0.02252 0.02390 Eigenvalues --- 0.02444 0.02521 0.02704 0.02866 0.03809 Eigenvalues --- 0.04738 0.04876 0.05192 0.05528 0.05611 Eigenvalues --- 0.05622 0.05821 0.05940 0.06404 0.07194 Eigenvalues --- 0.07797 0.08084 0.08266 0.09419 0.12346 Eigenvalues --- 0.14238 0.15150 0.15379 0.15978 0.15997 Eigenvalues --- 0.16001 0.16004 0.16006 0.16009 0.16012 Eigenvalues --- 0.16015 0.16096 0.16109 0.16435 0.17382 Eigenvalues --- 0.18023 0.18690 0.20033 0.21106 0.21951 Eigenvalues --- 0.22441 0.22717 0.23058 0.23970 0.24105 Eigenvalues --- 0.24196 0.24458 0.24787 0.24965 0.25007 Eigenvalues --- 0.25184 0.25672 0.25764 0.26002 0.26501 Eigenvalues --- 0.27063 0.27280 0.28149 0.29115 0.30802 Eigenvalues --- 0.31669 0.31857 0.33144 0.34210 0.34426 Eigenvalues --- 0.34536 0.34654 0.34700 0.34842 0.35184 Eigenvalues --- 0.35283 0.35434 0.35494 0.35527 0.35549 Eigenvalues --- 0.35629 0.35697 0.35733 0.35972 0.36121 Eigenvalues --- 0.36164 0.40557 0.41059 0.41440 0.41962 Eigenvalues --- 0.42361 0.42824 0.43982 0.44459 0.45398 Eigenvalues --- 0.45655 0.46155 0.46618 0.46940 0.47140 Eigenvalues --- 0.47198 0.48027 0.49029 0.49369 0.50850 Eigenvalues --- 0.51600 0.52999 0.53538 0.54745 0.59498 Eigenvalues --- 0.62577 0.63866 1.25491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-5.52962959D-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= 1.10881340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 -0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 -0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 0.00000 0.00000 -0.00000 -0.00000 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78353 D6 -0.70597 0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99645 0.00000 0.00000 0.00000 0.00000 -0.99645 D11 1.09108 -0.00000 0.00000 -0.00000 -0.00000 1.09108 D12 -3.13304 0.00000 0.00000 -0.00000 -0.00000 -3.13304 D13 2.11698 0.00000 0.00000 -0.00000 -0.00000 2.11698 D14 -2.07868 -0.00000 0.00000 -0.00000 -0.00000 -2.07868 D15 -0.01962 0.00000 0.00000 -0.00000 -0.00000 -0.01962 D16 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D17 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D18 -3.12030 0.00000 0.00000 0.00000 0.00000 -3.12030 D19 0.02749 0.00000 0.00000 0.00000 0.00000 0.02749 D20 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.11495 0.00000 0.00000 0.00000 0.00000 -3.11495 D22 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D23 -3.13380 -0.00000 0.00000 0.00000 0.00000 -3.13380 D24 0.00516 0.00000 0.00000 -0.00000 -0.00000 0.00516 D25 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D26 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D27 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D28 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D29 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D30 -0.90671 0.00000 0.00000 -0.00000 -0.00000 -0.90671 D31 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D32 -2.97088 0.00000 0.00000 -0.00000 -0.00000 -2.97089 D33 -2.97440 0.00000 0.00000 -0.00000 -0.00000 -2.97440 D34 -0.80319 -0.00000 0.00000 -0.00000 -0.00000 -0.80319 D35 1.24461 0.00000 0.00000 -0.00000 -0.00000 1.24461 D36 1.18753 -0.00000 0.00000 -0.00000 -0.00000 1.18753 D37 -2.92445 -0.00000 0.00000 -0.00000 -0.00000 -2.92445 D38 -0.87665 0.00000 0.00000 -0.00000 -0.00000 -0.87665 D39 1.15717 -0.00000 0.00000 0.00000 0.00000 1.15717 D40 -0.92874 0.00000 0.00000 0.00000 0.00000 -0.92873 D41 -3.02844 -0.00000 0.00000 0.00000 0.00000 -3.02844 D42 -3.07933 -0.00000 0.00000 0.00000 0.00000 -3.07933 D43 1.11795 0.00000 0.00000 0.00000 0.00000 1.11795 D44 -0.98175 -0.00000 0.00000 0.00000 0.00000 -0.98175 D45 -0.97061 -0.00000 0.00000 0.00000 0.00000 -0.97061 D46 -3.05652 -0.00000 0.00000 0.00000 0.00000 -3.05652 D47 1.12697 -0.00000 0.00000 0.00000 0.00000 1.12697 D48 -3.09135 -0.00000 0.00000 0.00000 0.00000 -3.09135 D49 0.05740 0.00000 0.00000 0.00000 0.00000 0.05740 D50 1.13564 0.00000 0.00000 0.00000 0.00000 1.13564 D51 -1.99880 0.00000 0.00000 0.00000 0.00000 -1.99880 D52 -0.97974 -0.00000 0.00000 0.00000 0.00000 -0.97974 D53 2.16900 -0.00000 0.00000 0.00000 0.00000 2.16900 D54 1.12591 0.00000 0.00000 -0.00000 -0.00000 1.12591 D55 -0.97778 0.00000 0.00000 -0.00000 -0.00000 -0.97779 D56 -3.06642 0.00000 0.00000 -0.00000 -0.00000 -3.06642 D57 -1.07871 -0.00000 0.00000 -0.00000 -0.00000 -1.07871 D58 3.10078 -0.00000 0.00000 -0.00000 -0.00000 3.10078 D59 1.01215 -0.00000 0.00000 -0.00000 -0.00000 1.01215 D60 -3.12148 0.00000 0.00000 -0.00000 -0.00000 -3.12149 D61 1.05801 0.00000 0.00000 -0.00000 -0.00000 1.05801 D62 -1.03062 0.00000 0.00000 -0.00000 -0.00000 -1.03063 D63 1.96625 0.00000 0.00000 -0.00000 -0.00000 1.96625 D64 -1.21101 0.00000 0.00000 -0.00000 -0.00000 -1.21101 D65 -2.13186 0.00000 0.00000 -0.00000 -0.00000 -2.13186 D66 0.97407 -0.00000 0.00000 -0.00000 -0.00000 0.97406 D67 -0.07107 0.00000 0.00000 -0.00000 -0.00000 -0.07107 D68 3.03486 -0.00000 0.00000 -0.00000 -0.00000 3.03486 D69 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D70 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D71 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D74 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D75 0.00426 -0.00000 0.00000 0.00000 0.00000 0.00426 D76 -3.12930 0.00000 0.00000 0.00000 0.00000 -3.12930 D77 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D79 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D80 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D81 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D82 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D83 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00825 -0.00000 0.00000 -0.00000 -0.00000 -0.00825 D85 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D86 -3.13631 0.00000 0.00000 0.00001 0.00001 -3.13630 D87 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D88 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05556 0.00000 0.00000 0.00004 0.00004 -3.05551 D90 0.08702 0.00000 0.00000 0.00004 0.00004 0.08706 D91 0.09065 0.00000 0.00000 0.00004 0.00004 0.09069 D92 -3.04996 0.00000 0.00000 0.00004 0.00004 -3.04992 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.584901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801143 2.573671 2 9 0 -3.571810 -1.088429 1.762076 3 9 0 -7.055754 -1.114358 -1.388149 4 8 0 -0.881492 0.248941 -1.298830 5 7 0 -2.097697 2.061159 0.693428 6 7 0 1.545450 -1.031312 0.247033 7 7 0 -1.780923 2.763222 -0.430096 8 7 0 -3.429273 3.811262 0.714020 9 7 0 8.644191 1.043174 -1.642080 10 6 0 -1.567085 -0.226785 -0.158139 11 6 0 -0.895875 -1.588489 0.252277 12 6 0 -1.417775 0.807716 0.993750 13 6 0 -3.056456 -0.467854 -0.479198 14 6 0 -0.813845 -2.555118 -0.943449 15 6 0 0.473756 -1.417737 0.869467 16 6 0 -3.985249 -0.883651 0.479318 17 6 0 -3.549056 -0.283564 -1.777166 18 6 0 2.657255 -1.002419 1.071297 19 6 0 -5.327664 -1.107731 0.209039 20 6 0 -4.888877 -0.495675 -2.100926 21 6 0 -3.082340 2.703244 1.354394 22 6 0 2.414601 -1.387436 2.368539 23 6 0 -5.757329 -0.904319 -1.097022 24 6 0 3.950185 -0.573005 0.507602 25 6 0 -2.610172 3.797927 -0.369608 26 6 0 5.138495 -0.616832 1.258696 27 6 0 4.007936 -0.103714 -0.816651 28 6 0 6.344643 -0.202545 0.711590 29 6 0 5.210075 0.312429 -1.373788 30 6 0 6.390328 0.267279 -0.612927 31 6 0 7.633469 0.695269 -1.181394 32 1 0 -1.542249 -2.027666 1.017402 33 1 0 -0.355615 1.018412 1.134291 34 1 0 -1.835898 0.425659 1.924258 35 1 0 -0.157222 -2.147937 -1.712952 36 1 0 -1.803880 -2.721145 -1.375103 37 1 0 -0.415026 -3.519413 -0.617066 38 1 0 -1.049492 1.210157 -1.366281 39 1 0 -2.849501 0.027227 -2.543517 40 1 0 -6.008122 -1.427820 0.988358 41 1 0 -5.258934 -0.349820 -3.109122 42 1 0 -3.501926 2.336903 2.280666 43 1 0 3.102667 -1.446903 3.198622 44 1 0 -2.616101 4.564909 -1.131414 45 1 0 5.127385 -0.983394 2.279597 46 1 0 3.094381 -0.069957 -1.398038 47 1 0 7.254723 -0.241967 1.300116 48 1 0 5.242798 0.674060 -2.395810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154888 3.637983 6.244934 2.955060 0.000000 6 N 2.575969 5.337131 8.755652 3.149411 4.799497 7 N 6.022558 4.779970 6.616444 2.808074 1.362184 8 N 7.241516 5.012555 6.467782 4.820050 2.199176 9 N 9.388878 12.859342 15.849533 9.564897 11.039884 10 C 3.913956 2.906644 5.694401 1.413339 2.498280 11 C 2.854686 3.112905 6.392175 2.404640 3.867677 12 C 3.742962 2.970784 6.415187 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421446 2.827299 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260098 1.363208 3.601203 3.752051 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267840 10.020177 4.439159 5.669027 19 C 6.559980 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704944 21 C 6.039660 3.844810 6.154969 4.231658 1.348581 22 C 1.725638 6.024476 10.191904 5.195339 5.921119 23 C 7.526504 3.603447 1.347137 5.014432 5.039115 24 C 4.000753 7.643283 11.181128 5.223398 6.599260 25 C 7.163516 5.417129 6.703071 4.055501 2.099770 26 C 4.730119 8.737574 12.488116 6.597783 7.736514 27 C 4.997735 8.066724 11.124444 4.925786 6.651750 28 C 6.107512 10.011211 13.594519 7.514163 8.740583 29 C 6.318622 9.429609 12.348541 6.092358 7.793264 30 C 6.798876 10.330671 13.539092 7.304119 8.773320 31 C 8.227312 11.721939 14.801715 8.527459 10.003810 32 H 2.781434 2.357079 6.084370 3.314283 4.139079 33 H 3.353846 3.895741 7.470159 2.605515 2.077627 34 H 3.475205 2.309146 6.371075 3.366068 2.063576 35 H 4.395668 4.985758 6.983088 2.537930 5.222317 36 H 4.792828 3.953888 5.492187 3.110954 5.218773 37 H 3.807224 4.640612 7.104796 3.857835 5.974242 38 H 5.275997 4.629493 6.440422 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896139 40 H 6.953445 2.578651 2.616023 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501420 42 H 5.941739 3.465071 6.164503 4.902963 2.137105 43 H 2.458085 6.836725 11.150900 6.243115 6.754723 44 H 8.099239 6.422297 7.213217 4.654512 3.141266 45 H 4.460954 8.715208 12.723930 7.101435 7.999191 46 H 4.925314 7.447261 10.203730 3.989875 5.989454 47 H 6.807331 10.869394 14.586898 8.555320 9.650919 48 H 7.140769 9.904125 12.468689 6.236266 8.083954 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958195 2.263724 0.000000 9 N 7.633109 10.635340 12.608808 0.000000 10 C 3.240263 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566555 2.446062 3.625694 10.404143 1.555421 13 C 4.692807 3.474082 4.457981 11.854983 1.542537 14 C 3.050493 5.429872 7.079439 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357266 4.733540 12.950510 2.585603 17 C 5.532676 3.771445 4.794576 12.265959 2.559821 18 C 1.384324 6.010961 7.768204 6.884059 4.467456 19 C 6.873644 5.288870 5.296734 14.257130 3.879799 20 C 6.870254 4.803276 5.348277 13.628004 3.857593 21 C 6.048934 2.209455 1.325951 12.216637 3.628887 22 C 2.320137 6.531672 7.994671 7.797481 4.856443 23 C 7.426520 5.450455 5.562052 14.542819 4.347264 24 C 2.461847 6.697408 8.586082 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656265 4.163058 26 C 3.755693 7.883852 9.659779 4.843554 6.864719 27 C 2.838256 6.471448 8.542954 4.846807 5.615126 28 C 4.892332 8.724909 10.565987 3.518451 7.959425 29 C 4.226366 7.467997 9.551916 3.521239 6.906406 30 C 5.089077 8.545905 10.523553 2.596356 7.985696 31 C 6.487330 9.668073 11.648444 1.163970 9.303087 32 H 3.334678 5.010471 6.143776 10.966606 2.150741 33 H 2.933027 2.742840 4.174207 9.418352 2.165306 34 H 4.045907 3.318163 3.932662 11.087486 2.198709 35 H 2.826214 5.329315 7.218626 9.362322 2.845344 36 H 4.087160 5.565236 7.048311 11.108715 2.785482 37 H 3.283411 6.432118 8.037181 10.194963 3.518417 38 H 3.789550 1.955363 4.093502 9.699042 1.947386 39 H 5.312558 3.618574 5.026590 11.573663 2.720136 40 H 7.600213 6.119318 5.845828 15.090237 4.741281 41 H 7.617602 5.381893 5.939586 14.049538 4.727916 42 H 6.399730 3.239110 2.152532 12.829257 4.032849 43 H 3.362963 7.398797 8.745729 7.767970 5.879041 44 H 7.108890 2.106050 2.152872 11.809216 5.000803 45 H 4.118721 8.312899 9.932580 5.643975 7.164561 46 H 2.455534 5.721224 7.879258 5.665598 4.826097 47 H 5.858997 9.678207 11.442026 3.498388 8.941535 48 H 4.854204 7.586915 9.732312 3.503402 7.224486 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856924 4.507792 17 C 3.586201 3.662135 1.400478 3.651906 4.947124 18 C 3.693102 4.459649 5.944433 4.303325 2.231790 19 C 4.457998 4.424019 2.457947 4.878291 5.847115 20 C 4.761919 4.829534 2.447150 4.710301 6.199296 21 C 4.941079 2.548306 3.663139 6.170617 5.464747 22 C 3.934239 4.625564 6.236001 4.770284 2.452552 23 C 5.091407 5.112155 2.804804 5.214092 6.554167 24 C 4.957893 5.563967 7.076570 5.360066 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194403 6.714478 8.378526 6.636020 4.748972 27 C 5.233979 5.791943 7.081815 5.410641 4.130385 28 C 7.386265 7.832967 9.479927 7.714772 5.997410 29 C 6.598500 7.055419 8.351326 6.685479 5.518911 30 C 7.568435 7.989991 9.476287 7.744371 6.327921 31 C 8.945428 9.309614 10.775918 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781358 1.089329 2.839847 4.260677 3.137705 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796263 3.771562 39 H 3.774077 3.895031 2.132920 3.656858 4.977994 40 H 5.167465 5.105775 3.433306 5.655368 6.482976 41 H 5.645315 5.738288 3.432396 5.414082 7.059275 42 H 5.129772 2.887603 3.960045 6.446128 5.647553 43 H 4.968837 5.511729 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093918 7.346989 7.024443 45 H 6.384029 6.906562 8.651704 6.939492 4.881944 46 H 4.577295 5.181748 6.231804 4.653698 3.718301 47 H 8.327265 8.741163 10.466012 8.688271 6.895608 48 H 7.057961 7.474638 8.593892 7.015687 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800897 4.352644 6.837765 4.569119 5.043401 22 C 6.691863 7.346469 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844907 1.474387 9.298041 9.216258 25 C 4.952644 4.418290 7.270854 5.637825 5.159939 26 C 9.160859 9.208750 2.518006 10.530112 10.575913 27 C 8.135038 7.619913 2.489249 9.445291 8.997571 28 C 10.354927 10.202242 3.790253 11.718134 11.583960 29 C 9.456140 8.788645 3.771493 10.750169 10.157292 30 C 10.496201 10.022486 4.287724 11.826987 11.402486 31 C 11.842531 11.241082 5.720094 13.159600 12.612415 32 H 2.750737 3.857302 4.323177 3.978580 4.823991 33 H 4.149828 4.513290 3.628376 5.486150 5.771443 34 H 2.902043 4.139861 4.791176 4.181590 5.135333 35 H 4.588927 3.870988 4.121351 5.613337 5.026832 36 H 3.402004 3.024748 5.370346 4.186844 3.872563 37 H 4.571191 4.651741 4.315639 5.534679 5.600015 38 H 4.050795 2.940723 4.957545 5.114391 4.265026 39 H 3.355168 1.083172 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415447 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721616 4.830638 7.109793 4.414800 5.398655 43 H 7.612517 8.387923 2.218439 8.951152 9.636121 44 H 5.844299 4.979467 7.978431 6.428704 5.631605 45 H 9.289297 9.603526 2.749890 10.658833 10.943142 46 H 7.369377 6.657674 2.675478 8.636580 8.025440 47 H 11.288155 11.233568 4.665551 12.659245 12.613425 48 H 9.790285 8.865465 4.638582 11.031532 10.203238 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804311 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704809 7.931760 0.000000 26 C 8.866465 3.040589 11.151280 1.406465 9.065501 27 C 7.928712 3.785775 9.802040 1.406135 7.695583 28 C 9.885586 4.426587 12.256479 2.431518 9.867191 29 C 9.051139 4.970837 11.038162 2.431243 8.620518 30 C 9.976759 5.237712 12.213622 2.813531 9.671281 31 C 11.193335 6.646523 13.486262 4.245916 10.733949 32 H 4.986677 4.229908 4.847639 5.704626 6.082909 33 H 3.212807 3.871121 6.152574 4.633062 3.882066 34 H 2.658149 4.642353 5.125875 6.040116 4.151326 35 H 6.441962 4.883769 5.769502 4.927684 6.570755 36 H 6.205531 5.795620 4.359810 6.424045 6.645256 37 H 7.051431 4.633136 5.967351 5.385283 7.643518 38 H 3.709967 5.718069 5.167905 5.629198 3.182080 39 H 4.733814 7.337597 3.378697 7.476987 4.359052 40 H 5.075418 8.535150 2.164661 10.006483 6.379542 41 H 5.829385 9.484965 2.145790 9.896382 5.632466 42 H 1.080850 6.991690 5.196261 8.194222 3.154959 43 H 7.673279 1.079819 9.861363 2.953570 8.536804 44 H 3.140449 8.543305 6.307215 8.497096 1.081039 45 H 9.046927 2.744149 11.396701 2.166607 9.473600 46 H 7.308790 4.047833 8.896041 2.148702 6.968509 47 H 10.748586 5.087279 13.247584 3.414328 10.790036 48 H 9.353585 5.911640 11.188429 3.414062 8.690983 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733651 4.909779 6.823699 6.145387 7.008903 34 H 7.083214 6.476358 8.293759 7.780466 8.610063 35 H 6.262556 4.725542 7.206747 5.914077 7.064965 36 H 7.717617 6.398439 8.780436 7.641867 8.755377 37 H 6.541030 5.591908 7.645918 6.848168 7.787933 38 H 6.965600 5.254134 7.809385 6.323618 7.537073 39 H 8.870159 7.072740 9.756064 8.149009 9.442416 40 H 11.179350 10.263173 12.416468 11.595522 12.615824 41 H 11.280765 9.549391 12.217304 10.632502 11.929673 42 H 9.188354 8.482218 10.289107 9.661909 10.512512 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627920 8.110055 10.316017 8.910183 9.992708 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271139 0.000000 34 H 9.969286 2.631999 1.779506 0.000000 35 H 8.310310 3.063919 4.262854 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102763 2.483431 4.864426 4.903142 1.774367 38 H 8.700178 4.050710 2.602132 3.472970 3.491865 39 H 10.592181 4.314121 4.552822 4.598603 3.559429 40 H 13.975275 4.506072 6.160858 4.660338 6.484494 41 H 13.077553 5.801476 6.627303 6.136241 5.586589 42 H 11.776156 4.948296 3.598870 2.560377 6.873850 43 H 6.655945 5.164324 4.722177 5.433223 5.936488 44 H 10.955834 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948298 7.113298 6.724855 46 H 4.608234 5.582590 4.415848 5.965814 3.871705 47 H 2.679506 8.980833 7.715783 9.136447 8.224855 48 H 2.681522 8.061402 6.627400 8.296543 6.131083 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164185 4.713442 2.454637 0.000000 40 H 4.993424 6.183434 6.090259 4.956631 0.000000 41 H 4.535130 6.302389 4.815644 2.503486 4.302640 42 H 6.467755 7.226496 4.536983 5.388228 4.703638 43 H 6.827654 5.588286 6.718536 8.400805 9.375079 44 H 7.335236 8.394377 3.709958 4.758054 7.205001 45 H 8.026147 6.748360 7.500526 9.376272 11.218927 46 H 5.569766 4.982430 4.337209 6.054031 9.507588 47 H 9.765317 8.558172 8.841851 10.813941 13.319403 48 H 7.888279 7.263617 6.398456 8.119453 11.935396 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666843 0.000000 44 H 5.920343 4.170250 9.359242 0.000000 45 H 11.718162 9.246047 2.271328 10.118312 0.000000 46 H 8.531354 7.926986 4.798472 7.359530 4.300287 47 H 13.268181 11.104844 4.721840 11.245069 2.456556 48 H 10.575610 10.055082 6.354236 8.860006 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566104739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1643 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2407 727. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000186 -0.000000791 -0.000000547 2 9 0.000000122 -0.000000854 -0.000000185 3 9 -0.000000033 -0.000000099 -0.000000141 4 8 -0.000000074 0.000000283 0.000000089 5 7 -0.000000341 -0.000000418 0.000000955 6 7 -0.000000007 -0.000000035 -0.000000267 7 7 -0.000000045 0.000000111 0.000000729 8 7 -0.000000139 -0.000000716 0.000001350 9 7 -0.000000187 0.000001187 0.000000129 10 6 0.000000023 -0.000000142 0.000000038 11 6 0.000000112 -0.000000125 -0.000000456 12 6 0.000000025 -0.000000562 0.000000248 13 6 0.000000006 -0.000000052 -0.000000114 14 6 0.000000163 0.000000225 -0.000000803 15 6 0.000000232 -0.000000180 -0.000000558 16 6 0.000000150 -0.000000456 -0.000000076 17 6 -0.000000071 0.000000318 0.000000027 18 6 0.000000060 -0.000000083 -0.000000383 19 6 -0.000000032 -0.000000490 -0.000000209 20 6 -0.000000032 0.000000310 0.000000021 21 6 -0.000000244 -0.000000426 0.000000969 22 6 0.000000156 -0.000000646 -0.000000461 23 6 0.000000147 -0.000000062 -0.000000080 24 6 0.000000041 0.000000142 -0.000000293 25 6 -0.000000492 -0.000000039 0.000001542 26 6 0.000000187 0.000000011 -0.000000332 27 6 0.000000010 0.000000607 -0.000000219 28 6 -0.000000007 0.000000312 -0.000000372 29 6 0.000000087 0.000000820 0.000000089 30 6 -0.000000022 0.000000715 -0.000000121 31 6 -0.000000213 0.000000925 0.000000089 32 1 0.000000204 -0.000000464 -0.000000561 33 1 -0.000000016 -0.000000361 0.000000387 34 1 -0.000000029 -0.000000777 0.000000248 35 1 0.000000099 0.000000551 -0.000000652 36 1 0.000000160 0.000000303 -0.000000810 37 1 0.000000240 0.000000158 -0.000001108 38 1 -0.000000132 0.000000432 0.000000469 39 1 -0.000000071 0.000000610 0.000000142 40 1 0.000000145 -0.000000793 -0.000000230 41 1 -0.000000072 0.000000608 0.000000090 42 1 -0.000000103 -0.000000993 0.000000866 43 1 0.000000240 -0.000000812 -0.000000516 44 1 -0.000000377 0.000000121 0.000001621 45 1 0.000000122 -0.000000343 -0.000000385 46 1 -0.000000048 0.000000669 -0.000000087 47 1 0.000000022 0.000000146 -0.000000246 48 1 -0.000000152 0.000001151 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001621 RMS 0.000000469 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 0.000000048 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 59 DE= -2.91D-11 DEPred=-4.58D-12 R= 6.35D+00 Trust test= 6.35D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00109 0.00241 0.00313 0.00470 0.00558 Eigenvalues --- 0.00684 0.00956 0.01222 0.01410 0.01455 Eigenvalues --- 0.01747 0.01841 0.01924 0.01998 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02125 0.02130 Eigenvalues --- 0.02140 0.02149 0.02162 0.02183 0.02193 Eigenvalues --- 0.02203 0.02227 0.02234 0.02253 0.02385 Eigenvalues --- 0.02444 0.02516 0.02700 0.02871 0.03809 Eigenvalues --- 0.04745 0.04871 0.05194 0.05528 0.05611 Eigenvalues --- 0.05624 0.05817 0.05930 0.06410 0.07172 Eigenvalues --- 0.07784 0.08087 0.08275 0.09412 0.12323 Eigenvalues --- 0.14186 0.15106 0.15293 0.15969 0.15993 Eigenvalues --- 0.16001 0.16005 0.16006 0.16008 0.16012 Eigenvalues --- 0.16013 0.16093 0.16108 0.16426 0.17392 Eigenvalues --- 0.18053 0.18668 0.19787 0.20831 0.21952 Eigenvalues --- 0.22434 0.22711 0.23053 0.23940 0.24098 Eigenvalues --- 0.24198 0.24456 0.24781 0.24946 0.25007 Eigenvalues --- 0.25177 0.25656 0.25763 0.26006 0.26518 Eigenvalues --- 0.27096 0.27315 0.28120 0.29103 0.30794 Eigenvalues --- 0.31661 0.31862 0.33031 0.34204 0.34424 Eigenvalues --- 0.34538 0.34653 0.34701 0.34835 0.35178 Eigenvalues --- 0.35269 0.35435 0.35479 0.35524 0.35550 Eigenvalues --- 0.35634 0.35696 0.35738 0.35973 0.36117 Eigenvalues --- 0.36132 0.40492 0.41005 0.41373 0.41947 Eigenvalues --- 0.42442 0.42809 0.43978 0.44437 0.45392 Eigenvalues --- 0.45640 0.46164 0.46631 0.46910 0.47130 Eigenvalues --- 0.47198 0.48045 0.48955 0.49437 0.51059 Eigenvalues --- 0.51593 0.53048 0.53534 0.54757 0.59409 Eigenvalues --- 0.62640 0.63796 1.25435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.93546301D-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= 1.09074949D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 -0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 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0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.319249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801172 2.573652 2 9 0 -3.571806 -1.088439 1.762071 3 9 0 -7.055759 -1.114336 -1.388145 4 8 0 -0.881494 0.248949 -1.298833 5 7 0 -2.097692 2.061153 0.693444 6 7 0 1.545450 -1.031314 0.247024 7 7 0 -1.780922 2.763225 -0.430076 8 7 0 -3.429266 3.811256 0.714057 9 7 0 8.644193 1.043168 -1.642077 10 6 0 -1.567084 -0.226785 -0.158144 11 6 0 -0.895876 -1.588493 0.252261 12 6 0 -1.417769 0.807707 0.993753 13 6 0 -3.056457 -0.467849 -0.479201 14 6 0 -0.813847 -2.555113 -0.943473 15 6 0 0.473756 -1.417748 0.869453 16 6 0 -3.985248 -0.883651 0.479315 17 6 0 -3.549060 -0.283548 -1.777166 18 6 0 2.657253 -1.002426 1.071290 19 6 0 -5.327665 -1.107726 0.209038 20 6 0 -4.888882 -0.495653 -2.100924 21 6 0 -3.082331 2.703232 1.354421 22 6 0 2.414599 -1.387458 2.368527 23 6 0 -5.757333 -0.904303 -1.097020 24 6 0 3.950184 -0.573004 0.507600 25 6 0 -2.610171 3.797929 -0.369575 26 6 0 5.138475 -0.616731 1.258730 27 6 0 4.007955 -0.103810 -0.816687 28 6 0 6.344623 -0.202446 0.711625 29 6 0 5.210094 0.312331 -1.373823 30 6 0 6.390329 0.267277 -0.612927 31 6 0 7.633470 0.695266 -1.181393 32 1 0 -1.542250 -2.027675 1.017383 33 1 0 -0.355609 1.018401 1.134292 34 1 0 -1.835889 0.425642 1.924259 35 1 0 -0.157224 -2.147928 -1.712972 36 1 0 -1.803883 -2.721136 -1.375127 37 1 0 -0.415030 -3.519412 -0.617096 38 1 0 -1.049494 1.210165 -1.366277 39 1 0 -2.849506 0.027247 -2.543516 40 1 0 -6.008121 -1.427819 0.988356 41 1 0 -5.258942 -0.349789 -3.109117 42 1 0 -3.501913 2.336884 2.280691 43 1 0 3.102664 -1.446941 3.198609 44 1 0 -2.616103 4.564918 -1.131374 45 1 0 5.127349 -0.983207 2.279662 46 1 0 3.094414 -0.070125 -1.398100 47 1 0 7.254688 -0.241789 1.300180 48 1 0 5.242833 0.673885 -2.395871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456570 0.000000 3 F 8.782198 4.697069 0.000000 4 O 4.676226 4.289000 6.323612 0.000000 5 N 5.154888 3.637981 6.244931 2.955062 0.000000 6 N 2.575969 5.337128 8.755653 3.149413 4.799493 7 N 6.022561 4.779967 6.616440 2.808077 1.362184 8 N 7.241514 5.012551 6.467779 4.820053 2.199176 9 N 9.388879 12.859339 15.849537 9.564900 11.039885 10 C 3.913957 2.906644 5.694401 1.413339 2.498281 11 C 2.854686 3.112905 6.392176 2.404640 3.867676 12 C 3.742961 2.970783 6.415186 2.419867 1.457260 13 C 5.059761 2.382019 4.151933 2.432295 2.947910 14 C 3.923027 4.132485 6.421451 2.827299 5.063365 15 C 1.768805 4.155933 7.866537 3.052219 4.329674 16 C 5.260094 1.363207 3.601203 3.752051 3.504367 17 C 6.303253 3.629678 3.624704 2.761931 3.702432 18 C 2.554503 6.267834 10.020177 4.439161 5.669020 19 C 6.559976 2.344210 2.353157 4.886991 4.550732 20 C 7.441396 4.124174 2.363510 4.154148 4.704943 21 C 6.039657 3.844807 6.154967 4.231661 1.348581 22 C 1.725638 6.024470 10.191901 5.195342 5.921114 23 C 7.526502 3.603448 1.347137 5.014432 5.039113 24 C 4.000754 7.643278 11.181130 5.223400 6.599252 25 C 7.163518 5.417126 6.703065 4.055503 2.099770 26 C 4.730119 8.737554 12.488110 6.597769 7.736454 27 C 4.997737 8.066738 11.124455 4.925811 6.651803 28 C 6.107512 10.011193 13.594514 7.514151 8.740532 29 C 6.318625 9.429621 12.348552 6.092379 7.793312 30 C 6.798877 10.330668 13.539095 7.304122 8.773317 31 C 8.227313 11.721936 14.801718 8.527462 10.003809 32 H 2.781432 2.357079 6.084369 3.314283 4.139078 33 H 3.353849 3.895742 7.470158 2.605515 2.077627 34 H 3.475201 2.309146 6.371075 3.366068 2.063575 35 H 4.395667 4.985760 6.983095 2.537931 5.222319 36 H 4.792826 3.953892 5.492193 3.110952 5.218774 37 H 3.807221 4.640613 7.104800 3.857836 5.974242 38 H 5.276001 4.629492 6.440420 0.978115 2.462793 39 H 6.519095 4.506057 4.508953 2.339115 3.896140 40 H 6.953441 2.578652 2.616023 5.858762 5.248938 41 H 8.398245 5.207735 2.602850 4.774690 5.501419 42 H 5.941733 3.465068 6.164503 4.902965 2.137105 43 H 2.458084 6.836718 11.150897 6.243120 6.754723 44 H 8.099242 6.422293 7.213210 4.654514 3.141266 45 H 4.460954 8.715174 12.723919 7.101410 7.999089 46 H 4.925317 7.447290 10.203749 3.989926 5.989564 47 H 6.807331 10.869367 14.586889 8.555300 9.650839 48 H 7.140772 9.904147 12.468706 6.236301 8.084039 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958190 2.263725 0.000000 9 N 7.633108 10.635345 12.608811 0.000000 10 C 3.240262 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492921 5.982359 10.076065 1.572642 12 C 3.566549 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474081 4.457981 11.854985 1.542537 14 C 3.050496 5.429874 7.079441 10.143481 2.570062 15 C 1.298182 4.924721 6.526884 8.894939 2.576699 16 C 5.537543 4.357264 4.733537 12.950511 2.585603 17 C 5.532679 3.771444 4.794576 12.265963 2.559821 18 C 1.384325 6.010958 7.768196 6.884059 4.467454 19 C 6.873644 5.288866 5.296729 14.257131 3.879799 20 C 6.870256 4.803273 5.348277 13.628010 3.857593 21 C 6.048928 2.209455 1.325951 12.216636 3.628888 22 C 2.320137 6.531672 7.994665 7.797483 4.856442 23 C 7.426521 5.450451 5.562049 14.542823 4.347264 24 C 2.461847 6.697405 8.586073 5.409885 5.568063 25 C 6.400857 1.327376 1.358438 11.656273 4.163058 26 C 3.755697 7.883795 9.659707 4.843554 6.864701 27 C 2.838252 6.471511 8.543019 4.846807 5.615146 28 C 4.892335 8.724859 10.565923 3.518450 7.959410 29 C 4.226363 7.468055 9.551978 3.521238 6.906422 30 C 5.089077 8.545907 10.523551 2.596356 7.985696 31 C 6.487330 9.668077 11.648445 1.163970 9.303087 32 H 3.334678 5.010471 6.143774 10.966605 2.150741 33 H 2.933019 2.742840 4.174208 9.418348 2.165306 34 H 4.045898 3.318163 3.932661 11.087481 2.198709 35 H 2.826218 5.329319 7.218629 9.362322 2.845345 36 H 4.087163 5.565237 7.048313 11.108714 2.785482 37 H 3.283415 6.432120 8.037181 10.194962 3.518417 38 H 3.789552 1.955366 4.093505 9.699048 1.947385 39 H 5.312561 3.618574 5.026592 11.573669 2.720136 40 H 7.600212 6.119315 5.845823 15.090238 4.741282 41 H 7.617605 5.381890 5.939585 14.049545 4.727916 42 H 6.399722 3.239110 2.152532 12.829252 4.032850 43 H 3.362963 7.398802 8.745728 7.767975 5.879041 44 H 7.108890 2.106050 2.152872 11.809226 5.000803 45 H 4.118729 8.312799 9.932455 5.643973 7.164531 46 H 2.455526 5.721350 7.879387 5.665598 4.826137 47 H 5.859001 9.678127 11.441923 3.498388 8.941510 48 H 4.854199 7.587017 9.732423 3.503402 7.224514 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098631 0.000000 15 C 1.511943 2.923349 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856928 4.507791 17 C 3.586202 3.662135 1.400478 3.651909 4.947125 18 C 3.693103 4.459641 5.944432 4.303329 2.231790 19 C 4.457999 4.424019 2.457947 4.878295 5.847114 20 C 4.761920 4.829534 2.447150 4.710306 6.199297 21 C 4.941078 2.548306 3.663140 6.170618 5.464744 22 C 3.934239 4.625559 6.235999 4.770285 2.452552 23 C 5.091408 5.112154 2.804804 5.214096 6.554167 24 C 4.957894 5.563958 7.076570 5.360071 3.595842 25 C 5.686742 3.495985 4.290460 6.627011 6.184584 26 C 6.194408 6.714430 8.378513 6.636050 4.748975 27 C 5.233975 5.791981 7.081831 5.410614 4.130383 28 C 7.386269 7.832927 9.479916 7.714797 5.997412 29 C 6.598497 7.055451 8.351341 6.685455 5.518909 30 C 7.568435 7.989986 9.476288 7.744372 6.327922 31 C 8.945427 9.309610 10.775920 9.054212 7.741596 32 H 1.093659 2.838211 2.639251 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158977 2.587046 34 H 2.781356 1.089329 2.839847 4.260676 3.137700 35 H 2.172721 4.201323 3.570771 1.090451 2.756849 36 H 2.180768 4.267717 2.729273 1.092730 3.453201 37 H 2.171507 4.724858 4.038340 1.093366 2.723373 38 H 3.236627 2.422260 2.762342 3.796263 3.771565 39 H 3.774077 3.895031 2.132920 3.656861 4.977996 40 H 5.167466 5.105775 3.433306 5.655372 6.482975 41 H 5.645316 5.738288 3.432396 5.414087 7.059276 42 H 5.129771 2.887602 3.960046 6.446128 5.647548 43 H 4.968836 5.511728 7.240144 5.807233 3.512404 44 H 6.537438 4.479822 5.093916 7.346991 7.024445 45 H 6.384040 6.906483 8.651681 6.939546 4.881951 46 H 4.577286 5.181829 6.231835 4.653639 3.718297 47 H 8.327271 8.741102 10.465993 8.688309 6.895611 48 H 7.057954 7.474697 8.593916 7.015645 6.146655 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669884 6.866499 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800895 4.352646 6.837755 4.569116 5.043402 22 C 6.691859 7.346469 1.374757 8.042654 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844909 1.474388 9.298039 9.216261 25 C 4.952640 4.418289 7.270849 5.637820 5.159936 26 C 9.160843 9.208743 2.518007 10.530100 10.575908 27 C 8.135052 7.619928 2.489249 9.445303 8.997584 28 C 10.354914 10.202236 3.790254 11.718124 11.583956 29 C 9.456152 8.788660 3.771493 10.750180 10.157305 30 C 10.496200 10.022490 4.287725 11.826987 11.402490 31 C 11.842531 11.241086 5.720094 13.159601 12.612420 32 H 2.750736 3.857301 4.323177 3.978579 4.823990 33 H 4.149828 4.513290 3.628367 5.486150 5.771442 34 H 2.902044 4.139861 4.791165 4.181590 5.135334 35 H 4.588931 3.870993 4.121355 5.613341 5.026839 36 H 3.402008 3.024751 5.370349 4.186850 3.872568 37 H 4.571193 4.651744 4.315645 5.534682 5.600019 38 H 4.050794 2.940721 4.957546 5.114390 4.265023 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676205 1.082967 3.415447 41 H 3.845017 2.168451 8.975961 3.404313 1.083824 42 H 3.721615 4.830641 7.109780 4.414799 5.398657 43 H 7.612513 8.387924 2.218440 8.951148 9.636120 44 H 5.844295 4.979465 7.978429 6.428698 5.631601 45 H 9.289272 9.603512 2.749892 10.658813 10.943131 46 H 7.369405 6.657702 2.675478 8.636603 8.025463 47 H 11.288134 11.233556 4.665552 12.659228 12.613416 48 H 9.790306 8.865487 4.638583 11.031551 10.203258 21 22 23 24 25 21 C 0.000000 22 C 6.926644 0.000000 23 C 5.116591 8.889540 0.000000 24 C 7.804300 2.546450 9.844818 0.000000 25 C 2.096057 7.722289 5.704804 7.931755 0.000000 26 C 8.866396 3.040587 11.151273 1.406466 9.065435 27 C 7.928767 3.785779 9.802052 1.406135 7.695652 28 C 9.885526 4.426587 12.256473 2.431518 9.867133 29 C 9.051190 4.970841 11.038174 2.431243 8.620583 30 C 9.976754 5.237714 12.213624 2.813532 9.671283 31 C 11.193332 6.646525 13.486265 4.245916 10.733953 32 H 4.986675 4.229907 4.847638 5.704627 6.082908 33 H 3.212807 3.871117 6.152573 4.633051 3.882067 34 H 2.658148 4.642343 5.125876 6.040104 4.151326 35 H 6.441965 4.883771 5.769508 4.927689 6.570759 36 H 6.205533 5.795621 4.359816 6.424049 6.645257 37 H 7.051431 4.633138 5.967355 5.385290 7.643519 38 H 3.709970 5.718072 5.167903 5.629199 3.182083 39 H 4.733816 7.337599 3.378697 7.476991 4.359053 40 H 5.075415 8.535145 2.164661 10.006481 6.379536 41 H 5.829386 9.484965 2.145790 9.896386 5.632463 42 H 1.080850 6.991677 5.196263 8.194208 3.154959 43 H 7.673275 1.079819 9.861361 2.953572 8.536808 44 H 3.140449 8.543305 6.307209 8.497094 1.081039 45 H 9.046809 2.744145 11.396688 2.166608 9.473485 46 H 7.308904 4.047838 8.896062 2.148702 6.968644 47 H 10.748491 5.087278 13.247573 3.414329 10.789942 48 H 9.353679 5.911644 11.188447 3.414062 8.691099 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730401 2.459782 2.460980 1.432386 32 H 6.832356 6.153848 8.101093 7.535758 8.417275 33 H 5.733594 4.909823 6.823652 6.145423 7.008897 34 H 7.083165 6.476389 8.293718 7.780493 8.610055 35 H 6.262588 4.725512 7.206774 5.914051 7.064967 36 H 7.717646 6.398415 8.780460 7.641845 8.755379 37 H 6.541078 5.591867 7.645958 6.848133 7.787936 38 H 6.965570 5.254176 7.809360 6.323654 7.537077 39 H 8.870154 7.072757 9.756060 8.149025 9.442422 40 H 11.179337 10.263185 12.416457 11.595532 12.615824 41 H 11.280764 9.549404 12.217303 10.632515 11.929679 42 H 9.188283 8.482267 10.289044 9.661954 10.512504 43 H 2.932048 4.329683 4.271318 5.333239 5.317433 44 H 9.627854 8.110129 10.315959 8.910255 9.992713 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878329 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820532 0.000000 33 H 8.324194 3.271140 0.000000 34 H 9.969280 2.631998 1.779506 0.000000 35 H 8.310310 3.063919 4.262852 4.761369 0.000000 36 H 10.038574 2.504685 4.730625 4.559516 1.776004 37 H 9.102764 2.483430 4.864425 4.903140 1.774367 38 H 8.700182 4.050710 2.602132 3.472970 3.491866 39 H 10.592187 4.314120 4.552821 4.598604 3.559434 40 H 13.975275 4.506071 6.160859 4.660338 6.484499 41 H 13.077559 5.801475 6.627302 6.136242 5.586596 42 H 11.776150 4.948293 3.598869 2.560376 6.873851 43 H 6.655950 5.164322 4.722179 5.433217 5.936488 44 H 10.955842 7.016595 4.777119 5.203771 7.172631 45 H 4.590949 6.867882 5.948204 7.113216 6.724910 46 H 4.608234 5.582581 4.415944 5.965882 3.871635 47 H 2.679505 8.980840 7.715713 9.136385 8.224895 48 H 2.681522 8.061395 6.627465 8.296594 6.131036 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830395 0.000000 39 H 3.164186 4.713445 2.454635 0.000000 40 H 4.993430 6.183438 6.090258 4.956631 0.000000 41 H 4.535135 6.302393 4.815641 2.503486 4.302640 42 H 6.467757 7.226494 4.536985 5.388231 4.703637 43 H 6.827652 5.588284 6.718543 8.400808 9.375073 44 H 7.335237 8.394379 3.709961 4.758054 7.204994 45 H 8.026198 6.748445 7.500476 9.376261 11.218905 46 H 5.569712 4.982343 4.337295 6.054060 9.507610 47 H 9.765354 8.558233 8.841810 10.813932 13.319385 48 H 7.888238 7.263553 6.398519 8.119476 11.935415 41 42 43 44 45 41 H 0.000000 42 H 6.273388 0.000000 43 H 10.531269 7.666835 0.000000 44 H 5.920339 4.170250 9.359247 0.000000 45 H 11.718157 9.245927 2.271312 10.118197 0.000000 46 H 8.531374 7.927089 4.798482 7.359672 4.300288 47 H 13.268177 11.104748 4.721835 11.244972 2.456554 48 H 10.575628 10.055167 6.354246 8.860134 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565577580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 495 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1630 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000265 -0.000000732 -0.000000527 2 9 0.000000133 -0.000000858 -0.000000178 3 9 -0.000000084 -0.000000106 -0.000000173 4 8 -0.000000135 0.000000426 0.000000170 5 7 -0.000000122 -0.000000165 0.000000599 6 7 -0.000000056 -0.000000047 -0.000000210 7 7 -0.000000500 -0.000000141 0.000001207 8 7 -0.000000494 -0.000000288 0.000001321 9 7 -0.000000165 0.000001208 0.000000126 10 6 -0.000000037 -0.000000061 0.000000155 11 6 0.000000222 -0.000000205 -0.000000537 12 6 -0.000000049 -0.000000324 0.000000243 13 6 0.000000006 -0.000000125 0.000000067 14 6 0.000000104 0.000000328 -0.000000719 15 6 0.000000058 -0.000000170 -0.000000640 16 6 0.000000204 -0.000000422 -0.000000268 17 6 -0.000000025 0.000000331 0.000000038 18 6 0.000000394 -0.000000108 -0.000000201 19 6 -0.000000163 -0.000000478 -0.000000385 20 6 -0.000000101 0.000000294 -0.000000012 21 6 0.000000106 -0.000001053 0.000001043 22 6 0.000000091 -0.000000588 -0.000000607 23 6 0.000000278 -0.000000099 0.000000195 24 6 0.000000019 0.000000094 -0.000000321 25 6 0.000000085 -0.000000199 0.000001188 26 6 0.000000022 0.000000023 -0.000000433 27 6 -0.000000057 0.000000528 0.000000050 28 6 -0.000000071 0.000000233 -0.000000306 29 6 -0.000000072 0.000000869 0.000000017 30 6 -0.000000013 0.000000675 0.000000011 31 6 0.000000010 0.000000992 -0.000000036 32 1 0.000000203 -0.000000512 -0.000000571 33 1 -0.000000127 -0.000000377 0.000000374 34 1 0.000000013 -0.000000779 0.000000230 35 1 0.000000117 0.000000542 -0.000000673 36 1 0.000000144 0.000000303 -0.000000833 37 1 0.000000266 0.000000139 -0.000001126 38 1 -0.000000056 0.000000332 0.000000462 39 1 -0.000000082 0.000000599 0.000000117 40 1 0.000000196 -0.000000776 -0.000000245 41 1 -0.000000061 0.000000607 0.000000078 42 1 -0.000000217 -0.000001014 0.000001003 43 1 0.000000207 -0.000000788 -0.000000575 44 1 -0.000000455 0.000000243 0.000001591 45 1 0.000000136 -0.000000405 -0.000000423 46 1 -0.000000061 0.000000729 -0.000000104 47 1 0.000000058 0.000000109 -0.000000266 48 1 -0.000000130 0.000001214 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001591 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000071 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 60 DE= 3.32D-11 DEPred=-2.32D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00124 0.00241 0.00300 0.00455 0.00571 Eigenvalues --- 0.00682 0.00957 0.01222 0.01413 0.01452 Eigenvalues --- 0.01748 0.01835 0.01927 0.01998 0.02018 Eigenvalues --- 0.02082 0.02091 0.02111 0.02124 0.02130 Eigenvalues --- 0.02140 0.02149 0.02162 0.02183 0.02193 Eigenvalues --- 0.02203 0.02227 0.02234 0.02253 0.02389 Eigenvalues --- 0.02444 0.02549 0.02704 0.02866 0.03810 Eigenvalues --- 0.04725 0.04867 0.05193 0.05528 0.05610 Eigenvalues --- 0.05626 0.05820 0.05929 0.06404 0.07196 Eigenvalues --- 0.07773 0.08081 0.08259 0.09413 0.12302 Eigenvalues --- 0.14215 0.15114 0.15295 0.15972 0.15997 Eigenvalues --- 0.16001 0.16005 0.16006 0.16010 0.16012 Eigenvalues --- 0.16017 0.16094 0.16111 0.16431 0.17384 Eigenvalues --- 0.18016 0.18641 0.20048 0.21067 0.21950 Eigenvalues --- 0.22437 0.22716 0.23016 0.23972 0.24077 Eigenvalues --- 0.24219 0.24450 0.24795 0.24970 0.25010 Eigenvalues --- 0.25181 0.25663 0.25764 0.26017 0.26483 Eigenvalues --- 0.27068 0.27290 0.28139 0.29086 0.30807 Eigenvalues --- 0.31656 0.31857 0.33130 0.34172 0.34424 Eigenvalues --- 0.34536 0.34657 0.34704 0.34839 0.35187 Eigenvalues --- 0.35283 0.35434 0.35484 0.35524 0.35549 Eigenvalues --- 0.35630 0.35693 0.35738 0.35978 0.36121 Eigenvalues --- 0.36179 0.40561 0.41012 0.41384 0.41949 Eigenvalues --- 0.42360 0.42829 0.43977 0.44495 0.45398 Eigenvalues --- 0.45627 0.46153 0.46610 0.46949 0.47137 Eigenvalues --- 0.47199 0.48054 0.49094 0.49387 0.50851 Eigenvalues --- 0.51594 0.53019 0.53508 0.54754 0.59496 Eigenvalues --- 0.62360 0.63886 1.25370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-6.34534604D-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: 0.44240 0.55760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 -0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.637294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801153 2.573663 2 9 0 -3.571808 -1.088438 1.762073 3 9 0 -7.055757 -1.114349 -1.388147 4 8 0 -0.881493 0.248945 -1.298831 5 7 0 -2.097696 2.061157 0.693434 6 7 0 1.545451 -1.031313 0.247029 7 7 0 -1.780921 2.763223 -0.430087 8 7 0 -3.429269 3.811261 0.714035 9 7 0 8.644192 1.043170 -1.642080 10 6 0 -1.567085 -0.226785 -0.158141 11 6 0 -0.895875 -1.588491 0.252270 12 6 0 -1.417775 0.807712 0.993752 13 6 0 -3.056457 -0.467852 -0.479199 14 6 0 -0.813845 -2.555115 -0.943460 15 6 0 0.473757 -1.417741 0.869461 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549059 -0.283555 -1.777165 18 6 0 2.657254 -1.002421 1.071294 19 6 0 -5.327665 -1.107732 0.209039 20 6 0 -4.888880 -0.495664 -2.100925 21 6 0 -3.082338 2.703240 1.354405 22 6 0 2.414600 -1.387444 2.368534 23 6 0 -5.757331 -0.904313 -1.097021 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610169 3.797929 -0.369594 26 6 0 5.138487 -0.616787 1.258711 27 6 0 4.007945 -0.103757 -0.816667 28 6 0 6.344634 -0.202501 0.711605 29 6 0 5.210084 0.312385 -1.373804 30 6 0 6.390329 0.267277 -0.612928 31 6 0 7.633470 0.695266 -1.181394 32 1 0 -1.542248 -2.027671 1.017394 33 1 0 -0.355615 1.018407 1.134294 34 1 0 -1.835898 0.425651 1.924258 35 1 0 -0.157222 -2.147931 -1.712961 36 1 0 -1.803880 -2.721141 -1.375114 37 1 0 -0.415027 -3.519412 -0.617081 38 1 0 -1.049491 1.210161 -1.366277 39 1 0 -2.849504 0.027239 -2.543516 40 1 0 -6.008121 -1.427824 0.988357 41 1 0 -5.258939 -0.349803 -3.109119 42 1 0 -3.501924 2.336896 2.280675 43 1 0 3.102666 -1.446918 3.198617 44 1 0 -2.616098 4.564915 -1.131397 45 1 0 5.127369 -0.983311 2.279626 46 1 0 3.094396 -0.070032 -1.398066 47 1 0 7.254708 -0.241889 1.300144 48 1 0 5.242814 0.673982 -2.395837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.289000 6.323613 0.000000 5 N 5.154887 3.637986 6.244932 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799496 7 N 6.022557 4.779972 6.616444 2.808074 1.362184 8 N 7.241515 5.012560 6.467783 4.820050 2.199176 9 N 9.388879 12.859342 15.849535 9.564899 11.039887 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392177 2.404639 3.867677 12 C 3.742961 2.970785 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752051 3.504370 17 C 6.303253 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267837 10.020178 4.439160 5.669025 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039659 3.844814 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195341 5.921117 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643281 11.181130 5.223400 6.599258 25 C 7.163515 5.417133 6.703072 4.055501 2.099770 26 C 4.730119 8.737566 12.488115 6.597778 7.736489 27 C 4.997736 8.066731 11.124450 4.925798 6.651775 28 C 6.107512 10.011203 13.594518 7.514158 8.740562 29 C 6.318623 9.429616 12.348547 6.092369 7.793288 30 C 6.798876 10.330671 13.539094 7.304122 8.773321 31 C 8.227312 11.721939 14.801718 8.527461 10.003811 32 H 2.781433 2.357078 6.084371 3.314283 4.139080 33 H 3.353846 3.895741 7.470158 2.605516 2.077626 34 H 3.475205 2.309146 6.371072 3.366068 2.063576 35 H 4.395668 4.985758 6.983092 2.537930 5.222317 36 H 4.792828 3.953888 5.492191 3.110952 5.218773 37 H 3.807225 4.640611 7.104799 3.857835 5.974243 38 H 5.275996 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941739 3.465075 6.164501 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243117 6.754724 44 H 8.099238 6.422301 7.213219 4.654512 3.141266 45 H 4.460954 8.715193 12.723926 7.101425 7.999147 46 H 4.925316 7.447275 10.203740 3.989899 5.989504 47 H 6.807331 10.869382 14.586895 8.555312 9.650885 48 H 7.140770 9.904136 12.468698 6.236283 8.083994 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633108 10.635342 12.608810 0.000000 10 C 3.240263 3.009955 4.531472 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566554 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474083 4.457983 11.854985 1.542537 14 C 3.050494 5.429872 7.079440 10.143480 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950511 2.585603 17 C 5.532678 3.771444 4.794575 12.265962 2.559821 18 C 1.384325 6.010958 7.768200 6.884059 4.467456 19 C 6.873645 5.288872 5.296736 14.257132 3.879800 20 C 6.870256 4.803275 5.348276 13.628008 3.857593 21 C 6.048933 2.209455 1.325951 12.216639 3.628888 22 C 2.320136 6.531670 7.994668 7.797482 4.856443 23 C 7.426521 5.450455 5.562052 14.542821 4.347263 24 C 2.461847 6.697406 8.586078 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656267 4.163058 26 C 3.755695 7.883826 9.659748 4.843554 6.864712 27 C 2.838254 6.471475 8.542983 4.846807 5.615136 28 C 4.892333 8.724886 10.565959 3.518450 7.959419 29 C 4.226365 7.468023 9.551944 3.521238 6.906415 30 C 5.089077 8.545905 10.523552 2.596356 7.985698 31 C 6.487330 9.668075 11.648445 1.163970 9.303088 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933026 2.742839 4.174207 9.418354 2.165306 34 H 4.045906 3.318163 3.932662 11.087488 2.198709 35 H 2.826216 5.329315 7.218627 9.362321 2.845344 36 H 4.087161 5.565236 7.048312 11.108714 2.785481 37 H 3.283412 6.432118 8.037182 10.194961 3.518417 38 H 3.789549 1.955363 4.093502 9.699044 1.947386 39 H 5.312560 3.618572 5.026588 11.573667 2.720136 40 H 7.600213 6.119320 5.845831 15.090238 4.741281 41 H 7.617605 5.381891 5.939583 14.049542 4.727916 42 H 6.399729 3.239110 2.152532 12.829258 4.032850 43 H 3.362963 7.398797 8.745729 7.767972 5.879041 44 H 7.108889 2.106050 2.152872 11.809217 5.000804 45 H 4.118725 8.312854 9.932525 5.643974 7.164549 46 H 2.455531 5.721279 7.879315 5.665598 4.826116 47 H 5.858999 9.678171 11.441981 3.498388 8.941525 48 H 4.854201 7.586960 9.732362 3.503401 7.224500 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459647 5.944433 4.303327 2.231791 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554168 24 C 4.957893 5.563965 7.076571 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714459 8.378521 6.636033 4.748974 27 C 5.233977 5.791962 7.081823 5.410628 4.130384 28 C 7.386267 7.832952 9.479923 7.714782 5.997410 29 C 6.598499 7.055436 8.351334 6.685467 5.518910 30 C 7.568435 7.989992 9.476289 7.744370 6.327921 31 C 8.945428 9.309615 10.775920 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511730 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384034 6.906529 8.651695 6.939516 4.881947 46 H 4.577291 5.181787 6.231819 4.653671 3.718299 47 H 8.327268 8.741138 10.466004 8.688287 6.895609 48 H 7.057958 7.474667 8.593904 7.015667 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352643 6.837762 4.569120 5.043399 22 C 6.691861 7.346470 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474387 9.298041 9.216260 25 C 4.952647 4.418290 7.270850 5.637827 5.159938 26 C 9.160852 9.208748 2.518006 10.530107 10.575912 27 C 8.135045 7.619921 2.489249 9.445298 8.997578 28 C 10.354922 10.202241 3.790253 11.718130 11.583959 29 C 9.456146 8.788653 3.771493 10.750175 10.157299 30 C 10.496201 10.022489 4.287725 11.826988 11.402489 31 C 11.842532 11.241085 5.720094 13.159602 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791175 4.181588 5.135330 35 H 4.588928 3.870991 4.121353 5.613339 5.026837 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571191 4.651744 4.315642 5.534680 5.600019 38 H 4.050796 2.940724 4.957543 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830637 7.109790 4.414801 5.398653 43 H 7.612515 8.387924 2.218439 8.951151 9.636121 44 H 5.844302 4.979467 7.978428 6.428707 5.631605 45 H 9.289287 9.603521 2.749891 10.658825 10.943138 46 H 7.369390 6.657688 2.675478 8.636592 8.025452 47 H 11.288146 11.233564 4.665551 12.659238 12.613422 48 H 9.790295 8.865476 4.638582 11.031541 10.203248 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116591 8.889541 0.000000 24 C 7.804308 2.546449 9.844818 0.000000 25 C 2.096058 7.722289 5.704809 7.931757 0.000000 26 C 8.866436 3.040588 11.151278 1.406466 9.065471 27 C 7.928738 3.785777 9.802046 1.406135 7.695613 28 C 9.885561 4.426587 12.256477 2.431518 9.867164 29 C 9.051164 4.970839 11.038168 2.431243 8.620546 30 C 9.976759 5.237713 12.213624 2.813532 9.671281 31 C 11.193336 6.646524 13.486265 4.245916 10.733950 32 H 4.986679 4.229907 4.847640 5.704626 6.082910 33 H 3.212807 3.871119 6.152573 4.633060 3.882066 34 H 2.658149 4.642352 5.125873 6.040114 4.151326 35 H 6.441963 4.883771 5.769505 4.927686 6.570756 36 H 6.205532 5.795621 4.359814 6.424046 6.645257 37 H 7.051432 4.633138 5.967353 5.385286 7.643518 38 H 3.709967 5.718068 5.167907 5.629197 3.182080 39 H 4.733812 7.337599 3.378697 7.476990 4.359050 40 H 5.075420 8.535148 2.164661 10.006483 6.379545 41 H 5.829383 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991687 5.196260 8.194219 3.154959 43 H 7.673278 1.079819 9.861363 2.953571 8.536804 44 H 3.140449 8.543302 6.307216 8.497093 1.081039 45 H 9.046877 2.744147 11.396696 2.166607 9.473548 46 H 7.308842 4.047836 8.896051 2.148702 6.968568 47 H 10.748546 5.087279 13.247580 3.414328 10.789993 48 H 9.353628 5.911642 11.188438 3.414062 8.691033 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535760 8.417274 33 H 5.733628 4.909802 6.823681 6.145407 7.008904 34 H 7.083196 6.476376 8.293745 7.780482 8.610064 35 H 6.262570 4.725528 7.206758 5.914065 7.064965 36 H 7.717629 6.398428 8.780446 7.641857 8.755377 37 H 6.541050 5.591889 7.645935 6.848151 7.787933 38 H 6.965585 5.254152 7.809372 6.323633 7.537074 39 H 8.870158 7.072749 9.756063 8.149018 9.442420 40 H 11.179344 10.263179 12.416464 11.595527 12.615825 41 H 11.280766 9.549399 12.217305 10.632509 11.929677 42 H 9.188327 8.482243 10.289083 9.661932 10.512513 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627888 8.110086 10.315989 8.910213 9.992708 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820532 0.000000 33 H 8.324200 3.271139 0.000000 34 H 9.969288 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102762 2.483430 4.864426 4.903142 1.774367 38 H 8.700179 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314122 4.552821 4.598601 3.559433 40 H 13.975276 4.506072 6.160858 4.660336 6.484496 41 H 13.077557 5.801477 6.627302 6.136239 5.586594 42 H 11.776157 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722178 5.433223 5.936488 44 H 10.955835 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867875 5.948258 7.113266 6.724879 46 H 4.608234 5.582586 4.415894 5.965848 3.871673 47 H 2.679506 8.980835 7.715755 9.136424 8.224872 48 H 2.681522 8.061398 6.627433 8.296569 6.131061 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388226 4.703640 43 H 6.827654 5.588286 6.718537 8.400807 9.375076 44 H 7.335237 8.394377 3.709959 4.758052 7.205005 45 H 8.026169 6.748398 7.500502 9.376269 11.218917 46 H 5.569741 4.982391 4.337246 6.054046 9.507599 47 H 9.765333 8.558198 8.841831 10.813938 13.319395 48 H 7.888259 7.263587 6.398484 8.119465 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666842 0.000000 44 H 5.920342 4.170250 9.359241 0.000000 45 H 11.718161 9.245998 2.271321 10.118259 0.000000 46 H 8.531365 7.927034 4.798476 7.359591 4.300288 47 H 13.268180 11.104806 4.721838 11.245024 2.456555 48 H 10.575620 10.055123 6.354240 8.860060 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564652049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2503 2120. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2262 2101. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000191 -0.000000799 -0.000000570 2 9 0.000000117 -0.000000845 -0.000000246 3 9 -0.000000004 -0.000000098 -0.000000126 4 8 -0.000000055 0.000000351 0.000000160 5 7 -0.000000249 -0.000000347 0.000000879 6 7 0.000000008 0.000000006 -0.000000349 7 7 -0.000000162 0.000000009 0.000000886 8 7 -0.000000261 -0.000000620 0.000001479 9 7 -0.000000191 0.000001179 0.000000137 10 6 -0.000000037 -0.000000081 -0.000000042 11 6 0.000000129 -0.000000175 -0.000000464 12 6 -0.000000034 -0.000000473 0.000000334 13 6 -0.000000028 -0.000000071 -0.000000072 14 6 0.000000165 0.000000257 -0.000000787 15 6 0.000000221 -0.000000208 -0.000000469 16 6 0.000000159 -0.000000452 -0.000000114 17 6 -0.000000007 0.000000301 0.000000097 18 6 0.000000014 -0.000000146 -0.000000453 19 6 0.000000098 -0.000000489 -0.000000108 20 6 0.000000022 0.000000324 -0.000000004 21 6 -0.000000216 -0.000000622 0.000000997 22 6 0.000000179 -0.000000595 -0.000000420 23 6 0.000000011 -0.000000080 -0.000000143 24 6 0.000000087 0.000000139 -0.000000251 25 6 -0.000000322 -0.000000050 0.000001329 26 6 0.000000109 -0.000000018 -0.000000278 27 6 -0.000000039 0.000000583 -0.000000183 28 6 0.000000023 0.000000264 -0.000000228 29 6 -0.000000043 0.000000848 -0.000000027 30 6 -0.000000058 0.000000695 -0.000000090 31 6 -0.000000026 0.000000999 0.000000000 32 1 0.000000177 -0.000000453 -0.000000585 33 1 -0.000000026 -0.000000390 0.000000378 34 1 0.000000017 -0.000000767 0.000000229 35 1 0.000000095 0.000000536 -0.000000650 36 1 0.000000173 0.000000312 -0.000000794 37 1 0.000000242 0.000000179 -0.000001106 38 1 -0.000000146 0.000000359 0.000000457 39 1 -0.000000105 0.000000602 0.000000138 40 1 0.000000114 -0.000000792 -0.000000244 41 1 -0.000000081 0.000000606 0.000000076 42 1 -0.000000085 -0.000001000 0.000000842 43 1 0.000000213 -0.000000805 -0.000000514 44 1 -0.000000387 0.000000174 0.000001585 45 1 0.000000130 -0.000000345 -0.000000449 46 1 -0.000000052 0.000000686 -0.000000078 47 1 0.000000057 0.000000136 -0.000000254 48 1 -0.000000137 0.000001179 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001585 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000022 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 61 DE= -1.73D-11 DEPred=-2.64D-11 R= 6.55D-01 Trust test= 6.55D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00110 0.00241 0.00316 0.00470 0.00561 Eigenvalues --- 0.00685 0.00956 0.01221 0.01411 0.01454 Eigenvalues --- 0.01747 0.01849 0.01926 0.01999 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02125 0.02130 Eigenvalues --- 0.02140 0.02150 0.02162 0.02184 0.02193 Eigenvalues --- 0.02203 0.02227 0.02234 0.02254 0.02383 Eigenvalues --- 0.02444 0.02529 0.02698 0.02872 0.03809 Eigenvalues --- 0.04740 0.04869 0.05193 0.05529 0.05611 Eigenvalues --- 0.05623 0.05819 0.05929 0.06408 0.07180 Eigenvalues --- 0.07778 0.08085 0.08271 0.09418 0.12333 Eigenvalues --- 0.14167 0.15078 0.15347 0.15969 0.15996 Eigenvalues --- 0.16001 0.16005 0.16008 0.16009 0.16012 Eigenvalues --- 0.16015 0.16095 0.16111 0.16434 0.17389 Eigenvalues --- 0.18047 0.18709 0.19910 0.20777 0.21952 Eigenvalues --- 0.22434 0.22706 0.23069 0.23938 0.24108 Eigenvalues --- 0.24194 0.24447 0.24777 0.24943 0.25006 Eigenvalues --- 0.25181 0.25666 0.25763 0.26005 0.26529 Eigenvalues --- 0.27094 0.27335 0.28141 0.29110 0.30798 Eigenvalues --- 0.31660 0.31857 0.32939 0.34255 0.34423 Eigenvalues --- 0.34537 0.34652 0.34705 0.34841 0.35181 Eigenvalues --- 0.35261 0.35434 0.35483 0.35524 0.35549 Eigenvalues --- 0.35635 0.35693 0.35744 0.35966 0.36109 Eigenvalues --- 0.36136 0.40556 0.40980 0.41384 0.41959 Eigenvalues --- 0.42443 0.42798 0.43936 0.44453 0.45419 Eigenvalues --- 0.45630 0.46159 0.46637 0.46887 0.47134 Eigenvalues --- 0.47230 0.48049 0.48970 0.49437 0.51143 Eigenvalues --- 0.51591 0.53029 0.53542 0.54804 0.59482 Eigenvalues --- 0.62813 0.63799 1.25530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.19436157D-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: 0.84815 0.15185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 -0.00000 0.00000 -0.00000 3.34256 R2 3.26098 0.00000 -0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 -0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 -0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 -0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 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-0.00000 -0.00000 3.14112 D98 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 0.00000 -0.00000 -0.00000 -0.00000 -3.13662 D102 0.01176 -0.00000 -0.00000 0.00000 -0.00000 0.01176 D103 0.00400 0.00000 -0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 -0.00000 0.00000 -0.00000 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 0.00000 3.13289 D112 -0.00549 0.00000 0.00000 -0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 -0.00000 0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 -0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D120 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 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 0.000005 0.000004 NO Predicted change in Energy=-1.108551D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801153 2.573662 2 9 0 -3.571807 -1.088439 1.762072 3 9 0 -7.055757 -1.114348 -1.388148 4 8 0 -0.881493 0.248947 -1.298831 5 7 0 -2.097698 2.061156 0.693437 6 7 0 1.545451 -1.031312 0.247028 7 7 0 -1.780923 2.763224 -0.430084 8 7 0 -3.429271 3.811260 0.714040 9 7 0 8.644194 1.043165 -1.642080 10 6 0 -1.567085 -0.226784 -0.158141 11 6 0 -0.895875 -1.588490 0.252269 12 6 0 -1.417775 0.807711 0.993753 13 6 0 -3.056457 -0.467852 -0.479200 14 6 0 -0.813845 -2.555113 -0.943463 15 6 0 0.473757 -1.417741 0.869459 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549059 -0.283554 -1.777166 18 6 0 2.657254 -1.002421 1.071293 19 6 0 -5.327664 -1.107732 0.209038 20 6 0 -4.888880 -0.495662 -2.100925 21 6 0 -3.082338 2.703238 1.354409 22 6 0 2.414600 -1.387444 2.368533 23 6 0 -5.757331 -0.904312 -1.097022 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610172 3.797929 -0.369589 26 6 0 5.138485 -0.616778 1.258714 27 6 0 4.007948 -0.103766 -0.816671 28 6 0 6.344633 -0.202493 0.711608 29 6 0 5.210087 0.312374 -1.373808 30 6 0 6.390330 0.267275 -0.612928 31 6 0 7.633472 0.695263 -1.181395 32 1 0 -1.542248 -2.027671 1.017392 33 1 0 -0.355615 1.018407 1.134294 34 1 0 -1.835897 0.425650 1.924259 35 1 0 -0.157222 -2.147929 -1.712963 36 1 0 -1.803880 -2.721139 -1.375117 37 1 0 -0.415026 -3.519411 -0.617084 38 1 0 -1.049492 1.210163 -1.366276 39 1 0 -2.849504 0.027241 -2.543516 40 1 0 -6.008121 -1.427825 0.988356 41 1 0 -5.258939 -0.349801 -3.109119 42 1 0 -3.501924 2.336893 2.280679 43 1 0 3.102665 -1.446918 3.198616 44 1 0 -2.616102 4.564916 -1.131391 45 1 0 5.127366 -0.983293 2.279632 46 1 0 3.094400 -0.070048 -1.398072 47 1 0 7.254706 -0.241873 1.300150 48 1 0 5.242819 0.673963 -2.395844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154886 3.637984 6.244932 2.955061 0.000000 6 N 2.575969 5.337130 8.755653 3.149413 4.799497 7 N 6.022557 4.779971 6.616443 2.808075 1.362184 8 N 7.241513 5.012558 6.467782 4.820051 2.199176 9 N 9.388879 12.859343 15.849536 9.564901 11.039891 10 C 3.913955 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742959 2.970784 6.415186 2.419867 1.457261 13 C 5.059761 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260095 1.363208 3.601203 3.752050 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267837 10.020178 4.439160 5.669025 19 C 6.559977 2.344210 2.353157 4.886991 4.550734 20 C 7.441397 4.124174 2.363510 4.154148 4.704942 21 C 6.039656 3.844812 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195340 5.921116 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643281 11.181130 5.223401 6.599259 25 C 7.163514 5.417131 6.703070 4.055502 2.099770 26 C 4.730119 8.737564 12.488114 6.597777 7.736486 27 C 4.997736 8.066733 11.124451 4.925801 6.651783 28 C 6.107512 10.011202 13.594517 7.514158 8.740560 29 C 6.318624 9.429618 12.348549 6.092372 7.793295 30 C 6.798877 10.330671 13.539095 7.304123 8.773324 31 C 8.227312 11.721940 14.801718 8.527463 10.003815 32 H 2.781433 2.357078 6.084370 3.314283 4.139079 33 H 3.353845 3.895741 7.470158 2.605516 2.077627 34 H 3.475203 2.309146 6.371073 3.366068 2.063575 35 H 4.395668 4.985758 6.983092 2.537930 5.222318 36 H 4.792828 3.953888 5.492191 3.110952 5.218773 37 H 3.807226 4.640611 7.104799 3.857835 5.974243 38 H 5.275995 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896138 40 H 6.953442 2.578651 2.616024 5.858762 5.248940 41 H 8.398245 5.207735 2.602850 4.774691 5.501418 42 H 5.941736 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836721 11.150899 6.243117 6.754723 44 H 8.099237 6.422299 7.213217 4.654513 3.141266 45 H 4.460954 8.715190 12.723925 7.101423 7.999139 46 H 4.925316 7.447279 10.203742 3.989904 5.989518 47 H 6.807331 10.869381 14.586895 8.555311 9.650880 48 H 7.140771 9.904139 12.468700 6.236287 8.084006 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635348 12.608815 0.000000 10 C 3.240264 3.009955 4.531472 10.396397 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566555 2.446062 3.625694 10.404147 1.555421 13 C 4.692808 3.474082 4.457982 11.854986 1.542537 14 C 3.050494 5.429872 7.079440 10.143480 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357267 4.733542 12.950512 2.585603 17 C 5.532678 3.771444 4.794576 12.265963 2.559821 18 C 1.384325 6.010960 7.768201 6.884059 4.467456 19 C 6.873645 5.288870 5.296735 14.257133 3.879799 20 C 6.870256 4.803274 5.348277 13.628009 3.857593 21 C 6.048933 2.209455 1.325951 12.216643 3.628888 22 C 2.320137 6.531670 7.994667 7.797482 4.856442 23 C 7.426522 5.450454 5.562052 14.542823 4.347263 24 C 2.461847 6.697408 8.586079 5.409885 5.568065 25 C 6.400859 1.327376 1.358438 11.656274 4.163059 26 C 3.755695 7.883823 9.659743 4.843554 6.864711 27 C 2.838254 6.471484 8.542993 4.846807 5.615139 28 C 4.892333 8.724885 10.565956 3.518450 7.959419 29 C 4.226365 7.468032 9.551954 3.521238 6.906417 30 C 5.089077 8.545910 10.523556 2.596356 7.985699 31 C 6.487330 9.668080 11.648450 1.163970 9.303089 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933026 2.742840 4.174207 9.418356 2.165306 34 H 4.045906 3.318163 3.932661 11.087489 2.198709 35 H 2.826215 5.329316 7.218627 9.362320 2.845344 36 H 4.087161 5.565236 7.048312 11.108713 2.785481 37 H 3.283412 6.432118 8.037182 10.194959 3.518417 38 H 3.789550 1.955363 4.093503 9.699047 1.947386 39 H 5.312560 3.618572 5.026589 11.573668 2.720136 40 H 7.600213 6.119318 5.845829 15.090239 4.741281 41 H 7.617605 5.381891 5.939584 14.049543 4.727916 42 H 6.399729 3.239110 2.152531 12.829261 4.032851 43 H 3.362963 7.398797 8.745727 7.767973 5.879041 44 H 7.108891 2.106050 2.152872 11.809225 5.000804 45 H 4.118726 8.312846 9.932515 5.643974 7.164546 46 H 2.455530 5.721295 7.879331 5.665598 4.826121 47 H 5.858999 9.678167 11.441974 3.498388 8.941523 48 H 4.854201 7.586975 9.732377 3.503402 7.224504 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947125 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663141 6.170618 5.464746 22 C 3.934239 4.625562 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554167 24 C 4.957893 5.563966 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194406 6.714456 8.378520 6.636035 4.748974 27 C 5.233977 5.791968 7.081825 5.410625 4.130384 28 C 7.386267 7.832949 9.479922 7.714784 5.997411 29 C 6.598498 7.055441 8.351336 6.685464 5.518910 30 C 7.568435 7.989993 9.476290 7.744370 6.327922 31 C 8.945428 9.309617 10.775921 9.054210 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647552 43 H 4.968836 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346990 7.024443 45 H 6.384035 6.906522 8.651693 6.939520 4.881947 46 H 4.577291 5.181796 6.231823 4.653665 3.718299 47 H 8.327268 8.741134 10.466003 8.688290 6.895609 48 H 7.057957 7.474675 8.593907 7.015663 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352644 6.837762 4.569119 5.043400 22 C 6.691861 7.346470 1.374757 8.042656 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474388 9.298041 9.216260 25 C 4.952645 4.418290 7.270851 5.637826 5.159938 26 C 9.160851 9.208747 2.518006 10.530107 10.575911 27 C 8.135047 7.619923 2.489249 9.445299 8.997579 28 C 10.354921 10.202240 3.790254 11.718130 11.583959 29 C 9.456148 8.788655 3.771493 10.750177 10.157300 30 C 10.496202 10.022490 4.287725 11.826989 11.402490 31 C 11.842533 11.241086 5.720094 13.159603 12.612420 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791174 4.181588 5.135331 35 H 4.588928 3.870991 4.121353 5.613339 5.026836 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571191 4.651744 4.315642 5.534680 5.600018 38 H 4.050796 2.940724 4.957544 5.114392 4.265026 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830638 7.109789 4.414801 5.398655 43 H 7.612515 8.387923 2.218439 8.951150 9.636121 44 H 5.844301 4.979467 7.978429 6.428705 5.631604 45 H 9.289284 9.603520 2.749891 10.658823 10.943137 46 H 7.369394 6.657691 2.675478 8.636594 8.025454 47 H 11.288145 11.233563 4.665551 12.659237 12.613421 48 H 9.790298 8.865479 4.638583 11.031544 10.203251 21 22 23 24 25 21 C 0.000000 22 C 6.926648 0.000000 23 C 5.116592 8.889541 0.000000 24 C 7.804309 2.546450 9.844818 0.000000 25 C 2.096058 7.722288 5.704808 7.931759 0.000000 26 C 8.866431 3.040588 11.151277 1.406466 9.065467 27 C 7.928746 3.785777 9.802048 1.406135 7.695623 28 C 9.885558 4.426587 12.256477 2.431518 9.867163 29 C 9.051172 4.970840 11.038170 2.431243 8.620557 30 C 9.976762 5.237713 12.213625 2.813532 9.671285 31 C 11.193339 6.646524 13.486266 4.245917 10.733955 32 H 4.986678 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871118 6.152573 4.633061 3.882066 34 H 2.658149 4.642350 5.125873 6.040114 4.151326 35 H 6.441964 4.883771 5.769505 4.927686 6.570756 36 H 6.205532 5.795621 4.359814 6.424046 6.645257 37 H 7.051432 4.633139 5.967353 5.385285 7.643519 38 H 3.709968 5.718067 5.167906 5.629198 3.182081 39 H 4.733813 7.337598 3.378697 7.476990 4.359051 40 H 5.075419 8.535147 2.164662 10.006483 6.379543 41 H 5.829384 9.484965 2.145790 9.896385 5.632465 42 H 1.080850 6.991685 5.196261 8.194219 3.154959 43 H 7.673276 1.079819 9.861362 2.953571 8.536804 44 H 3.140449 8.543302 6.307214 8.497096 1.081039 45 H 9.046867 2.744147 11.396695 2.166607 9.473540 46 H 7.308855 4.047836 8.896054 2.148702 6.968584 47 H 10.748540 5.087278 13.247579 3.414328 10.789988 48 H 9.353641 5.911642 11.188440 3.414062 8.691049 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832353 6.153849 8.101091 7.535759 8.417274 33 H 5.733624 4.909808 6.823679 6.145413 7.008906 34 H 7.083192 6.476380 8.293742 7.780486 8.610065 35 H 6.262572 4.725524 7.206760 5.914061 7.064965 36 H 7.717631 6.398425 8.780447 7.641854 8.755377 37 H 6.541054 5.591883 7.645937 6.848146 7.787932 38 H 6.965583 5.254158 7.809372 6.323639 7.537076 39 H 8.870157 7.072751 9.756063 8.149020 9.442421 40 H 11.179343 10.263181 12.416463 11.595529 12.615826 41 H 11.280766 9.549400 12.217305 10.632510 11.929678 42 H 9.188321 8.482250 10.289079 9.661940 10.512514 43 H 2.932050 4.329679 4.271318 5.333235 5.317431 44 H 9.627885 8.110097 10.315988 8.910225 9.992714 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324202 3.271140 0.000000 34 H 9.969289 2.631999 1.779506 0.000000 35 H 8.310308 3.063919 4.262853 4.761370 0.000000 36 H 10.038572 2.504685 4.730626 4.559516 1.776004 37 H 9.102760 2.483430 4.864427 4.903142 1.774367 38 H 8.700182 4.050710 2.602131 3.472969 3.491865 39 H 10.592186 4.314121 4.552821 4.598602 3.559433 40 H 13.975277 4.506072 6.160858 4.660336 6.484496 41 H 13.077558 5.801477 6.627302 6.136239 5.586593 42 H 11.776159 4.948297 3.598869 2.560377 6.873851 43 H 6.655948 5.164323 4.722177 5.433221 5.936489 44 H 10.955842 7.016597 4.777118 5.203772 7.172628 45 H 4.590950 6.867876 5.948251 7.113258 6.724884 46 H 4.608234 5.582585 4.415905 5.965856 3.871665 47 H 2.679506 8.980836 7.715750 9.136419 8.224875 48 H 2.681522 8.061398 6.627442 8.296576 6.131056 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993426 6.183435 6.090260 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536984 5.388228 4.703640 43 H 6.827654 5.588287 6.718537 8.400806 9.375076 44 H 7.335237 8.394378 3.709960 4.758053 7.205002 45 H 8.026174 6.748405 7.500498 9.376267 11.218916 46 H 5.569736 4.982381 4.337256 6.054049 9.507601 47 H 9.765336 8.558202 8.841829 10.813937 13.319394 48 H 7.888255 7.263579 6.398492 8.119467 11.935408 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666840 0.000000 44 H 5.920341 4.170250 9.359242 0.000000 45 H 11.718160 9.245987 2.271320 10.118251 0.000000 46 H 8.531366 7.927046 4.798477 7.359609 4.300288 47 H 13.268180 11.104798 4.721837 11.245019 2.456555 48 H 10.575621 10.055134 6.354241 8.860078 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564338841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2138 1092. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2735 1903. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 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 0.000000214 -0.000000770 -0.000000571 2 9 0.000000122 -0.000000849 -0.000000220 3 9 0.000000029 -0.000000092 -0.000000122 4 8 -0.000000059 0.000000370 0.000000144 5 7 -0.000000149 -0.000000371 0.000000765 6 7 0.000000094 0.000000026 -0.000000341 7 7 -0.000000255 -0.000000003 0.000001017 8 7 -0.000000328 -0.000000472 0.000001413 9 7 -0.000000178 0.000001187 0.000000130 10 6 -0.000000019 -0.000000059 0.000000016 11 6 0.000000126 -0.000000169 -0.000000479 12 6 -0.000000043 -0.000000424 0.000000332 13 6 0.000000012 -0.000000081 -0.000000036 14 6 0.000000158 0.000000254 -0.000000779 15 6 0.000000124 -0.000000249 -0.000000445 16 6 0.000000089 -0.000000464 -0.000000132 17 6 -0.000000033 0.000000306 0.000000055 18 6 0.000000114 -0.000000139 -0.000000369 19 6 0.000000072 -0.000000481 -0.000000174 20 6 -0.000000035 0.000000308 0.000000014 21 6 -0.000000136 -0.000000718 0.000000983 22 6 0.000000179 -0.000000586 -0.000000510 23 6 0.000000045 -0.000000087 -0.000000084 24 6 0.000000060 0.000000133 -0.000000260 25 6 -0.000000256 -0.000000105 0.000001301 26 6 0.000000021 -0.000000031 -0.000000329 27 6 -0.000000062 0.000000559 -0.000000077 28 6 0.000000005 0.000000202 -0.000000106 29 6 -0.000000183 0.000000855 -0.000000079 30 6 -0.000000095 0.000000676 -0.000000052 31 6 0.000000131 0.000001050 -0.000000073 32 1 0.000000181 -0.000000459 -0.000000581 33 1 -0.000000055 -0.000000402 0.000000373 34 1 0.000000022 -0.000000769 0.000000227 35 1 0.000000107 0.000000544 -0.000000663 36 1 0.000000162 0.000000308 -0.000000802 37 1 0.000000248 0.000000165 -0.000001105 38 1 -0.000000141 0.000000354 0.000000456 39 1 -0.000000087 0.000000610 0.000000123 40 1 0.000000133 -0.000000786 -0.000000255 41 1 -0.000000076 0.000000607 0.000000075 42 1 -0.000000124 -0.000001011 0.000000904 43 1 0.000000192 -0.000000802 -0.000000547 44 1 -0.000000401 0.000000179 0.000001599 45 1 0.000000146 -0.000000357 -0.000000458 46 1 -0.000000039 0.000000706 -0.000000084 47 1 0.000000087 0.000000128 -0.000000264 48 1 -0.000000118 0.000001209 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001599 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000023 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 62 DE= 6.46D-11 DEPred=-1.11D-12 R=-5.83D+01 Trust test=-5.83D+01 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00112 0.00241 0.00303 0.00459 0.00573 Eigenvalues --- 0.00681 0.00956 0.01228 0.01411 0.01454 Eigenvalues --- 0.01747 0.01842 0.01927 0.01998 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02125 0.02130 Eigenvalues --- 0.02140 0.02150 0.02162 0.02183 0.02193 Eigenvalues --- 0.02203 0.02227 0.02234 0.02253 0.02389 Eigenvalues --- 0.02444 0.02541 0.02703 0.02868 0.03809 Eigenvalues --- 0.04742 0.04874 0.05193 0.05528 0.05611 Eigenvalues --- 0.05622 0.05820 0.05940 0.06405 0.07194 Eigenvalues --- 0.07784 0.08083 0.08261 0.09423 0.12330 Eigenvalues --- 0.14199 0.15148 0.15359 0.15974 0.15996 Eigenvalues --- 0.16001 0.16005 0.16006 0.16010 0.16011 Eigenvalues --- 0.16014 0.16097 0.16115 0.16431 0.17381 Eigenvalues --- 0.18035 0.18697 0.20035 0.21070 0.21953 Eigenvalues --- 0.22438 0.22712 0.23062 0.23970 0.24110 Eigenvalues --- 0.24199 0.24448 0.24789 0.24948 0.25006 Eigenvalues --- 0.25184 0.25692 0.25765 0.26024 0.26519 Eigenvalues --- 0.27083 0.27291 0.28150 0.29118 0.30806 Eigenvalues --- 0.31687 0.31860 0.33156 0.34236 0.34425 Eigenvalues --- 0.34535 0.34657 0.34700 0.34846 0.35190 Eigenvalues --- 0.35282 0.35434 0.35498 0.35525 0.35548 Eigenvalues --- 0.35631 0.35694 0.35740 0.35966 0.36122 Eigenvalues --- 0.36165 0.40636 0.41037 0.41487 0.41971 Eigenvalues --- 0.42402 0.42798 0.43961 0.44468 0.45400 Eigenvalues --- 0.45652 0.46148 0.46572 0.46907 0.47143 Eigenvalues --- 0.47194 0.48038 0.49068 0.49381 0.51024 Eigenvalues --- 0.51599 0.53021 0.53542 0.54778 0.59521 Eigenvalues --- 0.62667 0.63861 1.25557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-6.93608480D-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= 1.11856854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 -0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 -0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 -0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 -0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 -0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 0.00000 0.00000 -0.00001 -0.00001 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78353 D6 -0.70597 0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99645 0.00000 0.00000 -0.00000 -0.00000 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3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.764219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801139 2.573671 2 9 0 -3.571810 -1.088430 1.762075 3 9 0 -7.055753 -1.114358 -1.388151 4 8 0 -0.881491 0.248943 -1.298829 5 7 0 -2.097699 2.061159 0.693430 6 7 0 1.545451 -1.031312 0.247032 7 7 0 -1.780925 2.763223 -0.430093 8 7 0 -3.429276 3.811260 0.714024 9 7 0 8.644193 1.043168 -1.642082 10 6 0 -1.567085 -0.226784 -0.158139 11 6 0 -0.895875 -1.588488 0.252277 12 6 0 -1.417776 0.807716 0.993751 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813844 -2.555116 -0.943451 15 6 0 0.473757 -1.417736 0.869467 16 6 0 -3.985249 -0.883652 0.479317 17 6 0 -3.549056 -0.283563 -1.777167 18 6 0 2.657255 -1.002418 1.071297 19 6 0 -5.327664 -1.107731 0.209038 20 6 0 -4.888876 -0.495674 -2.100928 21 6 0 -3.082343 2.703242 1.354397 22 6 0 2.414601 -1.387433 2.368539 23 6 0 -5.757329 -0.904319 -1.097023 24 6 0 3.950186 -0.573005 0.507602 25 6 0 -2.610176 3.797927 -0.369604 26 6 0 5.138495 -0.616827 1.258698 27 6 0 4.007938 -0.103720 -0.816653 28 6 0 6.344643 -0.202542 0.711590 29 6 0 5.210077 0.312422 -1.373791 30 6 0 6.390329 0.267276 -0.612929 31 6 0 7.633471 0.695265 -1.181396 32 1 0 -1.542248 -2.027666 1.017401 33 1 0 -0.355616 1.018413 1.134292 34 1 0 -1.835898 0.425658 1.924259 35 1 0 -0.157222 -2.147935 -1.712953 36 1 0 -1.803879 -2.721144 -1.375104 37 1 0 -0.415025 -3.519412 -0.617067 38 1 0 -1.049492 1.210159 -1.366280 39 1 0 -2.849500 0.027228 -2.543517 40 1 0 -6.008122 -1.427821 0.988356 41 1 0 -5.258933 -0.349818 -3.109123 42 1 0 -3.501928 2.336899 2.280668 43 1 0 3.102666 -1.446898 3.198623 44 1 0 -2.616105 4.564911 -1.131409 45 1 0 5.127384 -0.983386 2.279600 46 1 0 3.094384 -0.069966 -1.398042 47 1 0 7.254723 -0.241960 1.300118 48 1 0 5.242802 0.674048 -2.395814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676221 4.288999 6.323613 0.000000 5 N 5.154885 3.637982 6.244933 2.955061 0.000000 6 N 2.575969 5.337132 8.755652 3.149411 4.799499 7 N 6.022555 4.779969 6.616443 2.808075 1.362184 8 N 7.241512 5.012553 6.467781 4.820051 2.199176 9 N 9.388878 12.859343 15.849533 9.564898 11.039890 10 C 3.913955 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112905 6.392175 2.404640 3.867677 12 C 3.742958 2.970783 6.415187 2.419866 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947910 14 C 3.923030 4.132483 6.421446 2.827299 5.063364 15 C 1.768805 4.155936 7.866537 3.052216 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504368 17 C 6.303253 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267840 10.020177 4.439158 5.669028 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441397 4.124174 2.363510 4.154148 4.704944 21 C 6.039656 3.844808 6.154968 4.231659 1.348581 22 C 1.725638 6.024476 10.191904 5.195338 5.921117 23 C 7.526504 3.603448 1.347137 5.014432 5.039114 24 C 4.000754 7.643284 11.181129 5.223399 6.599262 25 C 7.163513 5.417128 6.703070 4.055501 2.099770 26 C 4.730119 8.737575 12.488116 6.597783 7.736514 27 C 4.997735 8.066726 11.124445 4.925788 6.651756 28 C 6.107512 10.011211 13.594519 7.514163 8.740584 29 C 6.318623 9.429612 12.348542 6.092360 7.793271 30 C 6.798876 10.330673 13.539092 7.304120 8.773324 31 C 8.227312 11.721941 14.801716 8.527460 10.003815 32 H 2.781434 2.357080 6.084370 3.314283 4.139079 33 H 3.353843 3.895741 7.470159 2.605515 2.077627 34 H 3.475202 2.309146 6.371075 3.366068 2.063576 35 H 4.395669 4.985758 6.983088 2.537930 5.222318 36 H 4.792829 3.953888 5.492187 3.110954 5.218773 37 H 3.807227 4.640613 7.104796 3.857835 5.974242 38 H 5.275995 4.629492 6.440422 0.978115 2.462792 39 H 6.519094 4.506057 4.508953 2.339116 3.896140 40 H 6.953445 2.578652 2.616023 5.858762 5.248940 41 H 8.398245 5.207735 2.602850 4.774691 5.501420 42 H 5.941735 3.465069 6.164502 4.902964 2.137105 43 H 2.458085 6.836724 11.150900 6.243114 6.754721 44 H 8.099236 6.422295 7.213216 4.654513 3.141266 45 H 4.460954 8.715207 12.723929 7.101434 7.999188 46 H 4.925314 7.447264 10.203731 3.989878 5.989463 47 H 6.807331 10.869394 14.586898 8.555320 9.650919 48 H 7.140769 9.904128 12.468690 6.236269 8.083963 6 7 8 9 10 6 N 0.000000 7 N 5.091343 0.000000 8 N 6.958197 2.263725 0.000000 9 N 7.633109 10.635346 12.608815 0.000000 10 C 3.240264 3.009955 4.531471 10.396396 0.000000 11 C 2.504106 4.492921 5.982359 10.076066 1.572642 12 C 3.566557 2.446062 3.625694 10.404146 1.555421 13 C 4.692807 3.474082 4.457980 11.854984 1.542536 14 C 3.050492 5.429872 7.079439 10.143481 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537544 4.357266 4.733539 12.950512 2.585603 17 C 5.532676 3.771445 4.794576 12.265960 2.559821 18 C 1.384324 6.010962 7.768205 6.884059 4.467456 19 C 6.873645 5.288869 5.296732 14.257131 3.879799 20 C 6.870254 4.803275 5.348277 13.628005 3.857593 21 C 6.048936 2.209455 1.325951 12.216643 3.628887 22 C 2.320137 6.531671 7.994669 7.797481 4.856442 23 C 7.426520 5.450454 5.562051 14.542820 4.347264 24 C 2.461847 6.697411 8.586085 5.409885 5.568066 25 C 6.400861 1.327376 1.358438 11.656273 4.163058 26 C 3.755693 7.883853 9.659779 4.843554 6.864719 27 C 2.838256 6.471455 8.542962 4.846807 5.615129 28 C 4.892332 8.724910 10.565988 3.518451 7.959425 29 C 4.226366 7.468005 9.551925 3.521239 6.906408 30 C 5.089077 8.545910 10.523558 2.596356 7.985698 31 C 6.487331 9.668079 11.648451 1.163970 9.303088 32 H 3.334677 5.010471 6.143775 10.966606 2.150741 33 H 2.933029 2.742840 4.174207 9.418356 2.165306 34 H 4.045908 3.318163 3.932661 11.087489 2.198709 35 H 2.826213 5.329316 7.218626 9.362321 2.845344 36 H 4.087159 5.565236 7.048311 11.108714 2.785482 37 H 3.283409 6.432118 8.037181 10.194960 3.518417 38 H 3.789551 1.955363 4.093503 9.699046 1.947386 39 H 5.312558 3.618574 5.026591 11.573664 2.720136 40 H 7.600213 6.119317 5.845826 15.090239 4.741281 41 H 7.617601 5.381892 5.939585 14.049538 4.727916 42 H 6.399731 3.239110 2.152532 12.829262 4.032849 43 H 3.362963 7.398795 8.745727 7.767970 5.879040 44 H 7.108893 2.106050 2.152872 11.809224 5.000803 45 H 4.118722 8.312896 9.932577 5.643975 7.164560 46 H 2.455534 5.721234 7.879269 5.665598 4.826100 47 H 5.858997 9.678207 11.442025 3.498388 8.941534 48 H 4.854204 7.586926 9.732324 3.503402 7.224489 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856924 4.507792 17 C 3.586201 3.662135 1.400478 3.651906 4.947124 18 C 3.693102 4.459650 5.944433 4.303325 2.231790 19 C 4.457999 4.424019 2.457947 4.878291 5.847115 20 C 4.761919 4.829534 2.447150 4.710301 6.199296 21 C 4.941079 2.548306 3.663139 6.170617 5.464747 22 C 3.934240 4.625563 6.236000 4.770285 2.452552 23 C 5.091407 5.112155 2.804804 5.214092 6.554167 24 C 4.957893 5.563968 7.076571 5.360065 3.595841 25 C 5.686742 3.495985 4.290461 6.627010 6.184583 26 C 6.194403 6.714478 8.378526 6.636020 4.748972 27 C 5.233979 5.791947 7.081817 5.410638 4.130385 28 C 7.386265 7.832967 9.479927 7.714772 5.997410 29 C 6.598500 7.055424 8.351328 6.685476 5.518911 30 C 7.568435 7.989994 9.476288 7.744369 6.327921 31 C 8.945428 9.309617 10.775920 9.054210 7.741596 32 H 1.093659 2.838211 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089329 2.839847 4.260676 3.137705 35 H 2.172721 4.201323 3.570767 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796263 3.771562 39 H 3.774077 3.895031 2.132920 3.656858 4.977993 40 H 5.167465 5.105775 3.433306 5.655368 6.482977 41 H 5.645315 5.738288 3.432396 5.414082 7.059274 42 H 5.129772 2.887603 3.960044 6.446127 5.647552 43 H 4.968837 5.511728 7.240144 5.807235 3.512404 44 H 6.537438 4.479823 5.093918 7.346989 7.024444 45 H 6.384029 6.906559 8.651703 6.939494 4.881944 46 H 4.577294 5.181755 6.231806 4.653694 3.718301 47 H 8.327266 8.741162 10.466012 8.688272 6.895608 48 H 7.057960 7.474645 8.593894 7.015684 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866497 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800896 4.352645 6.837766 4.569117 5.043401 22 C 6.691863 7.346469 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941563 7.844907 1.474387 9.298041 9.216258 25 C 4.952643 4.418290 7.270855 5.637823 5.159938 26 C 9.160859 9.208750 2.518006 10.530112 10.575913 27 C 8.135040 7.619914 2.489249 9.445293 8.997571 28 C 10.354927 10.202242 3.790253 11.718134 11.583960 29 C 9.456141 8.788647 3.771493 10.750170 10.157293 30 C 10.496202 10.022487 4.287725 11.826988 11.402487 31 C 11.842533 11.241083 5.720094 13.159602 12.612416 32 H 2.750737 3.857302 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628377 5.486150 5.771442 34 H 2.902043 4.139861 4.791176 4.181590 5.135333 35 H 4.588927 3.870988 4.121351 5.613336 5.026832 36 H 3.402004 3.024748 5.370345 4.186844 3.872563 37 H 4.571191 4.651741 4.315638 5.534679 5.600015 38 H 4.050794 2.940723 4.957545 5.114391 4.265025 39 H 3.355168 1.083172 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721614 4.830638 7.109793 4.414799 5.398655 43 H 7.612517 8.387922 2.218439 8.951152 9.636120 44 H 5.844298 4.979467 7.978433 6.428702 5.631604 45 H 9.289297 9.603525 2.749890 10.658832 10.943141 46 H 7.369379 6.657676 2.675478 8.636582 8.025441 47 H 11.288155 11.233568 4.665551 12.659245 12.613424 48 H 9.790287 8.865467 4.638583 11.031534 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116591 8.889542 0.000000 24 C 7.804313 2.546449 9.844817 0.000000 25 C 2.096058 7.722290 5.704807 7.931763 0.000000 26 C 8.866464 3.040589 11.151280 1.406465 9.065502 27 C 7.928718 3.785775 9.802041 1.406135 7.695591 28 C 9.885587 4.426587 12.256479 2.431518 9.867193 29 C 9.051146 4.970838 11.038163 2.431243 8.620527 30 C 9.976764 5.237712 12.213622 2.813532 9.671287 31 C 11.193341 6.646523 13.486263 4.245917 10.733956 32 H 4.986676 4.229908 4.847639 5.704626 6.082909 33 H 3.212807 3.871119 6.152574 4.633064 3.882066 34 H 2.658149 4.642351 5.125876 6.040117 4.151326 35 H 6.441963 4.883770 5.769502 4.927683 6.570756 36 H 6.205530 5.795621 4.359810 6.424044 6.645256 37 H 7.051431 4.633138 5.967351 5.385282 7.643518 38 H 3.709968 5.718068 5.167905 5.629199 3.182081 39 H 4.733815 7.337596 3.378697 7.476987 4.359053 40 H 5.075416 8.535150 2.164661 10.006484 6.379540 41 H 5.829386 9.484964 2.145790 9.896382 5.632466 42 H 1.080850 6.991687 5.196261 8.194224 3.154959 43 H 7.673276 1.079819 9.861363 2.953570 8.536802 44 H 3.140449 8.543304 6.307213 8.497100 1.081039 45 H 9.046924 2.744149 11.396701 2.166607 9.473597 46 H 7.308799 4.047833 8.896042 2.148702 6.968520 47 H 10.748585 5.087279 13.247584 3.414328 10.790036 48 H 9.353595 5.911640 11.188430 3.414062 8.690995 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733651 4.909784 6.823700 6.145392 7.008906 34 H 7.083213 6.476362 8.293759 7.780470 8.610065 35 H 6.262556 4.725540 7.206747 5.914075 7.064964 36 H 7.717617 6.398437 8.780436 7.641865 8.755376 37 H 6.541030 5.591904 7.645918 6.848164 7.787931 38 H 6.965599 5.254138 7.809386 6.323622 7.537076 39 H 8.870158 7.072741 9.756064 8.149011 9.442417 40 H 11.179350 10.263175 12.416469 11.595523 12.615825 41 H 11.280765 9.549392 12.217304 10.632502 11.929673 42 H 9.188354 8.482224 10.289107 9.661916 10.512517 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627920 8.110064 10.316020 8.910193 9.992715 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324202 3.271140 0.000000 34 H 9.969289 2.631999 1.779506 0.000000 35 H 8.310308 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102761 2.483431 4.864427 4.903141 1.774367 38 H 8.700181 4.050710 2.602132 3.472970 3.491865 39 H 10.592182 4.314121 4.552822 4.598604 3.559429 40 H 13.975277 4.506072 6.160859 4.660338 6.484494 41 H 13.077553 5.801476 6.627303 6.136242 5.586589 42 H 11.776161 4.948295 3.598870 2.560377 6.873850 43 H 6.655946 5.164325 4.722175 5.433221 5.936489 44 H 10.955842 7.016596 4.777118 5.203772 7.172628 45 H 4.590951 6.867871 5.948295 7.113295 6.724857 46 H 4.608234 5.582590 4.415856 5.965819 3.871700 47 H 2.679506 8.980833 7.715783 9.136446 8.224856 48 H 2.681522 8.061402 6.627407 8.296548 6.131080 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164185 4.713442 2.454637 0.000000 40 H 4.993424 6.183435 6.090259 4.956631 0.000000 41 H 4.535130 6.302389 4.815644 2.503486 4.302640 42 H 6.467754 7.226495 4.536983 5.388229 4.703637 43 H 6.827655 5.588288 6.718535 8.400804 9.375079 44 H 7.335236 8.394378 3.709959 4.758054 7.204999 45 H 8.026149 6.748363 7.500525 9.376272 11.218926 46 H 5.569762 4.982424 4.337215 6.054033 9.507590 47 H 9.765318 8.558173 8.841850 10.813941 13.319403 48 H 7.888275 7.263612 6.398462 8.119454 11.935399 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531267 7.666840 0.000000 44 H 5.920342 4.170250 9.359240 0.000000 45 H 11.718162 9.246043 2.271327 10.118310 0.000000 46 H 8.531355 7.926994 4.798472 7.359542 4.300287 47 H 13.268181 11.104843 4.721839 11.245069 2.456556 48 H 10.575611 10.055091 6.354236 8.860020 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565765715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2016 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2679 1659. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000210 -0.000000811 -0.000000592 2 9 0.000000132 -0.000000851 -0.000000183 3 9 0.000000027 -0.000000088 -0.000000136 4 8 -0.000000100 0.000000324 0.000000084 5 7 -0.000000151 -0.000000380 0.000000648 6 7 0.000000084 -0.000000024 -0.000000266 7 7 -0.000000242 0.000000043 0.000001046 8 7 -0.000000320 -0.000000386 0.000001265 9 7 -0.000000128 0.000001207 0.000000104 10 6 0.000000050 -0.000000105 0.000000122 11 6 0.000000122 -0.000000102 -0.000000455 12 6 -0.000000038 -0.000000433 0.000000262 13 6 0.000000069 -0.000000085 -0.000000015 14 6 0.000000171 0.000000216 -0.000000783 15 6 0.000000075 -0.000000204 -0.000000504 16 6 0.000000004 -0.000000482 -0.000000122 17 6 -0.000000074 0.000000333 -0.000000015 18 6 0.000000237 -0.000000090 -0.000000299 19 6 -0.000000012 -0.000000465 -0.000000304 20 6 -0.000000148 0.000000280 0.000000037 21 6 -0.000000059 -0.000000716 0.000001022 22 6 0.000000153 -0.000000589 -0.000000563 23 6 0.000000182 -0.000000084 0.000000042 24 6 0.000000021 0.000000134 -0.000000295 25 6 -0.000000289 -0.000000203 0.000001421 26 6 0.000000057 0.000000013 -0.000000409 27 6 -0.000000018 0.000000547 -0.000000066 28 6 -0.000000032 0.000000256 -0.000000237 29 6 -0.000000057 0.000000821 0.000000023 30 6 -0.000000044 0.000000693 -0.000000063 31 6 -0.000000117 0.000000959 0.000000038 32 1 0.000000209 -0.000000464 -0.000000568 33 1 -0.000000069 -0.000000384 0.000000381 34 1 -0.000000014 -0.000000780 0.000000239 35 1 0.000000108 0.000000557 -0.000000668 36 1 0.000000147 0.000000301 -0.000000817 37 1 0.000000242 0.000000153 -0.000001111 38 1 -0.000000115 0.000000421 0.000000446 39 1 -0.000000044 0.000000620 0.000000113 40 1 0.000000179 -0.000000779 -0.000000259 41 1 -0.000000063 0.000000611 0.000000077 42 1 -0.000000180 -0.000001010 0.000000982 43 1 0.000000212 -0.000000806 -0.000000549 44 1 -0.000000407 0.000000158 0.000001622 45 1 0.000000144 -0.000000344 -0.000000409 46 1 -0.000000030 0.000000693 -0.000000100 47 1 0.000000049 0.000000140 -0.000000263 48 1 -0.000000129 0.000001185 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001622 RMS 0.000000466 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 0.000000027 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 63 DE= -5.91D-11 DEPred=-5.76D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00105 0.00241 0.00310 0.00469 0.00573 Eigenvalues --- 0.00683 0.00955 0.01218 0.01410 0.01455 Eigenvalues --- 0.01747 0.01841 0.01926 0.01999 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02125 0.02130 Eigenvalues --- 0.02140 0.02149 0.02162 0.02184 0.02193 Eigenvalues --- 0.02203 0.02227 0.02234 0.02254 0.02385 Eigenvalues --- 0.02444 0.02535 0.02700 0.02872 0.03810 Eigenvalues --- 0.04740 0.04872 0.05193 0.05529 0.05611 Eigenvalues --- 0.05622 0.05820 0.05943 0.06408 0.07178 Eigenvalues --- 0.07796 0.08085 0.08262 0.09421 0.12335 Eigenvalues --- 0.14153 0.15116 0.15374 0.15978 0.15993 Eigenvalues --- 0.16001 0.16004 0.16006 0.16010 0.16012 Eigenvalues --- 0.16014 0.16095 0.16114 0.16447 0.17376 Eigenvalues --- 0.18048 0.18705 0.19952 0.20895 0.21952 Eigenvalues --- 0.22434 0.22708 0.23058 0.23954 0.24105 Eigenvalues --- 0.24193 0.24451 0.24799 0.24961 0.25010 Eigenvalues --- 0.25178 0.25670 0.25766 0.26014 0.26520 Eigenvalues --- 0.27115 0.27313 0.28138 0.29121 0.30803 Eigenvalues --- 0.31670 0.31867 0.33087 0.34218 0.34427 Eigenvalues --- 0.34537 0.34658 0.34704 0.34838 0.35186 Eigenvalues --- 0.35289 0.35435 0.35499 0.35528 0.35550 Eigenvalues --- 0.35633 0.35703 0.35740 0.35987 0.36126 Eigenvalues --- 0.36156 0.40545 0.41011 0.41478 0.41952 Eigenvalues --- 0.42435 0.42832 0.44045 0.44442 0.45409 Eigenvalues --- 0.45663 0.46155 0.46622 0.46971 0.47142 Eigenvalues --- 0.47191 0.48031 0.49172 0.49402 0.50885 Eigenvalues --- 0.51593 0.53052 0.53520 0.54763 0.59478 Eigenvalues --- 0.62543 0.63839 1.25460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-8.77867277D-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= 1.04991523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.103646D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801157 2.573661 2 9 0 -3.571807 -1.088440 1.762073 3 9 0 -7.055757 -1.114347 -1.388147 4 8 0 -0.881494 0.248946 -1.298831 5 7 0 -2.097696 2.061156 0.693436 6 7 0 1.545451 -1.031313 0.247028 7 7 0 -1.780921 2.763223 -0.430085 8 7 0 -3.429268 3.811261 0.714039 9 7 0 8.644193 1.043168 -1.642080 10 6 0 -1.567085 -0.226785 -0.158141 11 6 0 -0.895875 -1.588491 0.252268 12 6 0 -1.417774 0.807711 0.993753 13 6 0 -3.056457 -0.467852 -0.479200 14 6 0 -0.813845 -2.555114 -0.943463 15 6 0 0.473757 -1.417742 0.869459 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549060 -0.283554 -1.777165 18 6 0 2.657254 -1.002422 1.071293 19 6 0 -5.327665 -1.107731 0.209039 20 6 0 -4.888881 -0.495662 -2.100924 21 6 0 -3.082336 2.703239 1.354408 22 6 0 2.414600 -1.387447 2.368533 23 6 0 -5.757332 -0.904311 -1.097020 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610169 3.797929 -0.369590 26 6 0 5.138484 -0.616776 1.258715 27 6 0 4.007947 -0.103767 -0.816671 28 6 0 6.344632 -0.202490 0.711609 29 6 0 5.210086 0.312374 -1.373808 30 6 0 6.390329 0.267277 -0.612928 31 6 0 7.633471 0.695266 -1.181394 32 1 0 -1.542248 -2.027672 1.017391 33 1 0 -0.355614 1.018406 1.134294 34 1 0 -1.835897 0.425649 1.924259 35 1 0 -0.157223 -2.147930 -1.712964 36 1 0 -1.803880 -2.721139 -1.375117 37 1 0 -0.415027 -3.519412 -0.617084 38 1 0 -1.049492 1.210162 -1.366277 39 1 0 -2.849505 0.027241 -2.543515 40 1 0 -6.008121 -1.427825 0.988357 41 1 0 -5.258940 -0.349800 -3.109118 42 1 0 -3.501922 2.336895 2.280678 43 1 0 3.102665 -1.446921 3.198616 44 1 0 -2.616098 4.564915 -1.131393 45 1 0 5.127365 -0.983290 2.279633 46 1 0 3.094400 -0.070050 -1.398073 47 1 0 7.254704 -0.241869 1.300151 48 1 0 5.242819 0.673962 -2.395844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782200 4.697069 0.000000 4 O 4.676224 4.289000 6.323613 0.000000 5 N 5.154887 3.637986 6.244932 2.955060 0.000000 6 N 2.575968 5.337130 8.755654 3.149413 4.799496 7 N 6.022558 4.779972 6.616444 2.808074 1.362184 8 N 7.241515 5.012560 6.467783 4.820050 2.199176 9 N 9.388879 12.859342 15.849536 9.564901 11.039888 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392177 2.404640 3.867677 12 C 3.742961 2.970785 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132482 6.421450 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052218 4.329675 16 C 5.260095 1.363208 3.601203 3.752051 3.504370 17 C 6.303253 3.629678 3.624704 2.761932 3.702430 18 C 2.554503 6.267837 10.020178 4.439161 5.669024 19 C 6.559977 2.344210 2.353157 4.886991 4.550735 20 C 7.441397 4.124174 2.363510 4.154148 4.704942 21 C 6.039659 3.844814 6.154968 4.231659 1.348581 22 C 1.725638 6.024472 10.191903 5.195341 5.921116 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643280 11.181130 5.223401 6.599257 25 C 7.163515 5.417133 6.703071 4.055501 2.099770 26 C 4.730119 8.737563 12.488114 6.597777 7.736483 27 C 4.997736 8.066733 11.124451 4.925801 6.651781 28 C 6.107512 10.011201 13.594517 7.514157 8.740557 29 C 6.318624 9.429617 12.348549 6.092372 7.793293 30 C 6.798877 10.330671 13.539095 7.304123 8.773321 31 C 8.227313 11.721939 14.801719 8.527463 10.003812 32 H 2.781433 2.357078 6.084370 3.314283 4.139080 33 H 3.353846 3.895741 7.470158 2.605516 2.077626 34 H 3.475205 2.309146 6.371072 3.366068 2.063575 35 H 4.395668 4.985758 6.983093 2.537930 5.222317 36 H 4.792828 3.953889 5.492191 3.110952 5.218773 37 H 3.807225 4.640611 7.104799 3.857835 5.974243 38 H 5.275997 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953442 2.578651 2.616023 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941738 3.465076 6.164502 4.902964 2.137105 43 H 2.458085 6.836721 11.150899 6.243118 6.754723 44 H 8.099238 6.422301 7.213218 4.654512 3.141266 45 H 4.460954 8.715189 12.723925 7.101422 7.999136 46 H 4.925316 7.447278 10.203742 3.989905 5.989517 47 H 6.807331 10.869379 14.586894 8.555310 9.650877 48 H 7.140771 9.904139 12.468700 6.236287 8.084004 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635343 12.608811 0.000000 10 C 3.240264 3.009955 4.531472 10.396397 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566554 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474083 4.457983 11.854986 1.542537 14 C 3.050495 5.429872 7.079440 10.143480 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733544 12.950512 2.585603 17 C 5.532679 3.771444 4.794575 12.265963 2.559821 18 C 1.384325 6.010958 7.768199 6.884059 4.467456 19 C 6.873645 5.288871 5.296736 14.257132 3.879799 20 C 6.870256 4.803275 5.348277 13.628009 3.857593 21 C 6.048932 2.209455 1.325951 12.216639 3.628888 22 C 2.320136 6.531670 7.994667 7.797483 4.856442 23 C 7.426522 5.450455 5.562053 14.542823 4.347263 24 C 2.461847 6.697405 8.586077 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656269 4.163058 26 C 3.755695 7.883820 9.659739 4.843554 6.864710 27 C 2.838254 6.471482 8.542991 4.846807 5.615139 28 C 4.892333 8.724880 10.565952 3.518451 7.959418 29 C 4.226364 7.468029 9.551951 3.521239 6.906417 30 C 5.089077 8.545906 10.523552 2.596356 7.985698 31 C 6.487330 9.668076 11.648446 1.163970 9.303089 32 H 3.334677 5.010472 6.143778 10.966605 2.150741 33 H 2.933025 2.742840 4.174207 9.418355 2.165306 34 H 4.045906 3.318163 3.932662 11.087488 2.198709 35 H 2.826216 5.329315 7.218627 9.362321 2.845344 36 H 4.087161 5.565236 7.048312 11.108714 2.785481 37 H 3.283413 6.432118 8.037182 10.194961 3.518417 38 H 3.789550 1.955363 4.093502 9.699046 1.947386 39 H 5.312561 3.618572 5.026588 11.573668 2.720136 40 H 7.600213 6.119320 5.845831 15.090239 4.741281 41 H 7.617605 5.381891 5.939584 14.049544 4.727916 42 H 6.399729 3.239110 2.152532 12.829258 4.032851 43 H 3.362963 7.398797 8.745728 7.767973 5.879041 44 H 7.108889 2.106050 2.152872 11.809219 5.000804 45 H 4.118726 8.312843 9.932511 5.643974 7.164545 46 H 2.455530 5.721293 7.879330 5.665598 4.826121 47 H 5.858999 9.678162 11.441969 3.498389 8.941522 48 H 4.854201 7.586972 9.732374 3.503402 7.224503 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947126 18 C 3.693103 4.459647 5.944433 4.303328 2.231791 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663141 6.170619 5.464747 22 C 3.934239 4.625562 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563964 7.076571 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194406 6.714454 8.378519 6.636036 4.748974 27 C 5.233977 5.791967 7.081825 5.410625 4.130383 28 C 7.386267 7.832947 9.479922 7.714785 5.997411 29 C 6.598498 7.055440 8.351336 6.685464 5.518910 30 C 7.568435 7.989992 9.476289 7.744371 6.327921 31 C 8.945428 9.309616 10.775921 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158977 2.587046 34 H 2.781359 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482975 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129774 2.887603 3.960046 6.446130 5.647553 43 H 4.968836 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384035 6.906520 8.651692 6.939522 4.881948 46 H 4.577290 5.181796 6.231823 4.653665 3.718299 47 H 8.327269 8.741132 10.466002 8.688291 6.895609 48 H 7.057957 7.474674 8.593907 7.015662 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800900 4.352644 6.837761 4.569120 5.043400 22 C 6.691861 7.346470 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474387 9.298041 9.216261 25 C 4.952646 4.418289 7.270850 5.637827 5.159938 26 C 9.160851 9.208747 2.518006 10.530106 10.575911 27 C 8.135047 7.619923 2.489249 9.445299 8.997580 28 C 10.354920 10.202240 3.790253 11.718129 11.583959 29 C 9.456148 8.788655 3.771493 10.750177 10.157301 30 C 10.496202 10.022490 4.287725 11.826988 11.402490 31 C 11.842533 11.241086 5.720094 13.159602 12.612420 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628373 5.486150 5.771442 34 H 2.902042 4.139859 4.791174 4.181588 5.135330 35 H 4.588929 3.870992 4.121353 5.613339 5.026837 36 H 3.402005 3.024751 5.370348 4.186847 3.872567 37 H 4.571191 4.651744 4.315642 5.534681 5.600019 38 H 4.050796 2.940724 4.957544 5.114393 4.265026 39 H 3.355168 1.083173 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721619 4.830638 7.109789 4.414802 5.398654 43 H 7.612515 8.387924 2.218439 8.951150 9.636121 44 H 5.844302 4.979467 7.978428 6.428707 5.631605 45 H 9.289284 9.603520 2.749891 10.658822 10.943137 46 H 7.369394 6.657691 2.675478 8.636594 8.025454 47 H 11.288144 11.233563 4.665551 12.659236 12.613421 48 H 9.790298 8.865479 4.638583 11.031544 10.203251 21 22 23 24 25 21 C 0.000000 22 C 6.926649 0.000000 23 C 5.116592 8.889541 0.000000 24 C 7.804307 2.546449 9.844818 0.000000 25 C 2.096058 7.722288 5.704809 7.931756 0.000000 26 C 8.866428 3.040588 11.151277 1.406466 9.065463 27 C 7.928744 3.785777 9.802048 1.406135 7.695621 28 C 9.885555 4.426587 12.256477 2.431518 9.867158 29 C 9.051169 4.970839 11.038170 2.431243 8.620553 30 C 9.976758 5.237713 12.213625 2.813532 9.671281 31 C 11.193336 6.646524 13.486266 4.245917 10.733951 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871118 6.152573 4.633059 3.882066 34 H 2.658149 4.642351 5.125873 6.040113 4.151326 35 H 6.441964 4.883771 5.769506 4.927686 6.570756 36 H 6.205533 5.795621 4.359814 6.424047 6.645257 37 H 7.051432 4.633139 5.967354 5.385286 7.643518 38 H 3.709967 5.718068 5.167906 5.629197 3.182080 39 H 4.733812 7.337599 3.378697 7.476990 4.359050 40 H 5.075420 8.535147 2.164661 10.006482 6.379545 41 H 5.829383 9.484966 2.145790 9.896386 5.632464 42 H 1.080850 6.991685 5.196261 8.194218 3.154959 43 H 7.673277 1.079819 9.861362 2.953571 8.536804 44 H 3.140449 8.543302 6.307216 8.497093 1.081039 45 H 9.046863 2.744147 11.396695 2.166607 9.473535 46 H 7.308855 4.047836 8.896054 2.148702 6.968583 47 H 10.748536 5.087278 13.247579 3.414328 10.789983 48 H 9.353639 5.911642 11.188440 3.414062 8.691046 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101091 7.535759 8.417274 33 H 5.733622 4.909807 6.823676 6.145411 7.008904 34 H 7.083191 6.476380 8.293741 7.780485 8.610063 35 H 6.262573 4.725524 7.206761 5.914061 7.064965 36 H 7.717632 6.398425 8.780449 7.641854 8.755377 37 H 6.541056 5.591884 7.645939 6.848147 7.787933 38 H 6.965582 5.254157 7.809370 6.323638 7.537075 39 H 8.870157 7.072751 9.756063 8.149020 9.442421 40 H 11.179343 10.263180 12.416462 11.595528 12.615825 41 H 11.280766 9.549400 12.217305 10.632511 11.929678 42 H 9.188319 8.482248 10.289076 9.661938 10.512512 43 H 2.932049 4.329679 4.271318 5.333235 5.317431 44 H 9.627881 8.110094 10.315983 8.910221 9.992709 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271140 0.000000 34 H 9.969288 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038573 2.504685 4.730625 4.559516 1.776004 37 H 9.102762 2.483430 4.864426 4.903142 1.774367 38 H 8.700180 4.050710 2.602132 3.472970 3.491865 39 H 10.592187 4.314122 4.552821 4.598601 3.559434 40 H 13.975276 4.506071 6.160858 4.660336 6.484496 41 H 13.077559 5.801477 6.627302 6.136239 5.586595 42 H 11.776157 4.948298 3.598869 2.560377 6.873852 43 H 6.655948 5.164323 4.722177 5.433223 5.936488 44 H 10.955836 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867876 5.948248 7.113257 6.724885 46 H 4.608234 5.582585 4.415905 5.965856 3.871665 47 H 2.679506 8.980836 7.715747 9.136418 8.224877 48 H 2.681522 8.061398 6.627441 8.296575 6.131055 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993427 6.183435 6.090261 4.956631 0.000000 41 H 4.535135 6.302393 4.815645 2.503486 4.302640 42 H 6.467758 7.226498 4.536983 5.388227 4.703641 43 H 6.827654 5.588286 6.718538 8.400807 9.375075 44 H 7.335236 8.394377 3.709959 4.758052 7.205004 45 H 8.026175 6.748407 7.500497 9.376268 11.218915 46 H 5.569735 4.982381 4.337257 6.054049 9.507601 47 H 9.765337 8.558205 8.841827 10.813938 13.319393 48 H 7.888255 7.263579 6.398491 8.119468 11.935408 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666841 0.000000 44 H 5.920341 4.170250 9.359242 0.000000 45 H 11.718160 9.245984 2.271319 10.118246 0.000000 46 H 8.531367 7.927046 4.798477 7.359607 4.300288 47 H 13.268180 11.104795 4.721837 11.245013 2.456555 48 H 10.575622 10.055133 6.354241 8.860075 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564138995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 502. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2420 753. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 502. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2408 727. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000229 -0.000000719 -0.000000597 2 9 0.000000111 -0.000000850 -0.000000248 3 9 -0.000000133 -0.000000124 -0.000000152 4 8 -0.000000080 0.000000409 0.000000193 5 7 -0.000000263 -0.000000262 0.000000876 6 7 -0.000000061 0.000000052 -0.000000399 7 7 -0.000000246 -0.000000114 0.000001015 8 7 -0.000000313 -0.000000574 0.000001481 9 7 -0.000000167 0.000001193 0.000000128 10 6 -0.000000103 -0.000000080 -0.000000035 11 6 0.000000128 -0.000000161 -0.000000453 12 6 -0.000000030 -0.000000417 0.000000347 13 6 -0.000000159 -0.000000084 -0.000000182 14 6 0.000000131 0.000000281 -0.000000785 15 6 0.000000173 -0.000000275 -0.000000457 16 6 0.000000392 -0.000000376 -0.000000231 17 6 0.000000090 0.000000275 0.000000267 18 6 0.000000042 -0.000000178 -0.000000344 19 6 0.000000083 -0.000000521 0.000000006 20 6 0.000000163 0.000000364 -0.000000057 21 6 -0.000000087 -0.000000824 0.000000989 22 6 0.000000131 -0.000000638 -0.000000401 23 6 0.000000004 -0.000000064 -0.000000200 24 6 0.000000042 0.000000146 -0.000000330 25 6 -0.000000255 0.000000023 0.000001247 26 6 0.000000247 -0.000000008 -0.000000268 27 6 0.000000045 0.000000648 -0.000000262 28 6 0.000000088 0.000000320 -0.000000440 29 6 0.000000097 0.000000870 0.000000074 30 6 -0.000000035 0.000000700 -0.000000093 31 6 -0.000000293 0.000000901 0.000000121 32 1 0.000000198 -0.000000452 -0.000000601 33 1 -0.000000068 -0.000000394 0.000000377 34 1 0.000000043 -0.000000751 0.000000189 35 1 0.000000096 0.000000531 -0.000000653 36 1 0.000000194 0.000000314 -0.000000792 37 1 0.000000251 0.000000167 -0.000001107 38 1 -0.000000117 0.000000288 0.000000462 39 1 -0.000000163 0.000000578 0.000000175 40 1 0.000000076 -0.000000806 -0.000000214 41 1 -0.000000101 0.000000601 0.000000073 42 1 -0.000000088 -0.000000977 0.000000817 43 1 0.000000220 -0.000000804 -0.000000517 44 1 -0.000000399 0.000000196 0.000001577 45 1 0.000000118 -0.000000394 -0.000000422 46 1 -0.000000073 0.000000707 -0.000000064 47 1 0.000000000 0.000000104 -0.000000278 48 1 -0.000000157 0.000001178 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001577 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000056 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 64 DE= 2.77D-11 DEPred=-6.10D-12 R=-4.54D+00 Trust test=-4.54D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00113 0.00242 0.00298 0.00453 0.00574 Eigenvalues --- 0.00685 0.00956 0.01224 0.01414 0.01455 Eigenvalues --- 0.01748 0.01844 0.01931 0.01999 0.02018 Eigenvalues --- 0.02082 0.02091 0.02111 0.02124 0.02130 Eigenvalues --- 0.02140 0.02150 0.02162 0.02184 0.02193 Eigenvalues --- 0.02203 0.02227 0.02234 0.02254 0.02388 Eigenvalues --- 0.02444 0.02566 0.02713 0.02871 0.03810 Eigenvalues --- 0.04743 0.04876 0.05191 0.05528 0.05610 Eigenvalues --- 0.05623 0.05826 0.05957 0.06405 0.07200 Eigenvalues --- 0.07780 0.08082 0.08246 0.09428 0.12315 Eigenvalues --- 0.14169 0.15158 0.15303 0.15970 0.15996 Eigenvalues --- 0.16001 0.16005 0.16008 0.16009 0.16011 Eigenvalues --- 0.16026 0.16099 0.16111 0.16435 0.17364 Eigenvalues --- 0.18025 0.18694 0.20178 0.21046 0.21953 Eigenvalues --- 0.22434 0.22714 0.23044 0.23960 0.24092 Eigenvalues --- 0.24197 0.24453 0.24792 0.24957 0.25013 Eigenvalues --- 0.25195 0.25676 0.25763 0.26056 0.26512 Eigenvalues --- 0.27099 0.27321 0.28153 0.29136 0.30818 Eigenvalues --- 0.31666 0.31868 0.33179 0.34190 0.34425 Eigenvalues --- 0.34537 0.34656 0.34706 0.34848 0.35183 Eigenvalues --- 0.35270 0.35435 0.35475 0.35528 0.35549 Eigenvalues --- 0.35636 0.35689 0.35751 0.35973 0.36138 Eigenvalues --- 0.36158 0.40508 0.41007 0.41421 0.41964 Eigenvalues --- 0.42378 0.42805 0.43906 0.44565 0.45453 Eigenvalues --- 0.45655 0.46163 0.46701 0.46905 0.47129 Eigenvalues --- 0.47351 0.48075 0.49122 0.49416 0.50999 Eigenvalues --- 0.51599 0.53052 0.53629 0.54825 0.59541 Eigenvalues --- 0.62678 0.63870 1.25491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.69600220D-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: 0.33601 0.66399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 -0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 0.00000 -0.00000 2.57609 R4 2.54572 0.00000 -0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 0.00000 2.45321 R11 2.61599 0.00000 -0.00000 0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 0.00000 2.50838 R13 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3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 -0.00000 -0.00000 0.00000 -0.00000 -0.00231 D99 -0.00130 -0.00000 -0.00000 0.00000 -0.00000 -0.00130 D100 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 -0.00000 0.00000 -3.13662 D102 0.01176 0.00000 0.00000 0.00000 0.00000 0.01176 D103 0.00400 -0.00000 0.00000 -0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D105 3.13734 -0.00000 -0.00000 0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 -0.00000 0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 -0.00000 0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 -0.00000 0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 -0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 -0.00000 0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 -0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 -0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.427948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801147 2.573667 2 9 0 -3.571808 -1.088434 1.762075 3 9 0 -7.055756 -1.114354 -1.388148 4 8 0 -0.881493 0.248943 -1.298830 5 7 0 -2.097698 2.061158 0.693431 6 7 0 1.545451 -1.031312 0.247031 7 7 0 -1.780922 2.763223 -0.430092 8 7 0 -3.429272 3.811262 0.714027 9 7 0 8.644192 1.043170 -1.642080 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252274 12 6 0 -1.417775 0.807714 0.993751 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813845 -2.555116 -0.943455 15 6 0 0.473757 -1.417738 0.869464 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549058 -0.283560 -1.777166 18 6 0 2.657255 -1.002420 1.071296 19 6 0 -5.327664 -1.107732 0.209039 20 6 0 -4.888878 -0.495670 -2.100925 21 6 0 -3.082339 2.703242 1.354399 22 6 0 2.414601 -1.387439 2.368537 23 6 0 -5.757330 -0.904316 -1.097021 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610171 3.797928 -0.369601 26 6 0 5.138492 -0.616811 1.258703 27 6 0 4.007941 -0.103734 -0.816658 28 6 0 6.344639 -0.202525 0.711597 29 6 0 5.210079 0.312408 -1.373795 30 6 0 6.390329 0.267278 -0.612928 31 6 0 7.633470 0.695267 -1.181394 32 1 0 -1.542248 -2.027668 1.017398 33 1 0 -0.355616 1.018410 1.134293 34 1 0 -1.835898 0.425655 1.924258 35 1 0 -0.157222 -2.147933 -1.712957 36 1 0 -1.803880 -2.721143 -1.375109 37 1 0 -0.415026 -3.519413 -0.617073 38 1 0 -1.049491 1.210159 -1.366279 39 1 0 -2.849503 0.027233 -2.543516 40 1 0 -6.008121 -1.427823 0.988357 41 1 0 -5.258937 -0.349812 -3.109120 42 1 0 -3.501926 2.336900 2.280670 43 1 0 3.102666 -1.446908 3.198620 44 1 0 -2.616100 4.564912 -1.131406 45 1 0 5.127378 -0.983356 2.279610 46 1 0 3.094389 -0.069991 -1.398051 47 1 0 7.254717 -0.241931 1.300129 48 1 0 5.242807 0.674023 -2.395823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154887 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799497 7 N 6.022557 4.779971 6.616444 2.808074 1.362184 8 N 7.241515 5.012558 6.467783 4.820050 2.199176 9 N 9.388878 12.859342 15.849535 9.564899 11.039887 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742961 2.970784 6.415186 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421448 2.827298 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020177 4.439160 5.669026 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039659 3.844812 6.154968 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195340 5.921118 23 C 7.526503 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643282 11.181129 5.223400 6.599260 25 C 7.163515 5.417132 6.703071 4.055501 2.099770 26 C 4.730119 8.737570 12.488116 6.597781 7.736503 27 C 4.997736 8.066728 11.124447 4.925792 6.651763 28 C 6.107512 10.011207 13.594519 7.514161 8.740574 29 C 6.318623 9.429613 12.348545 6.092364 7.793276 30 C 6.798876 10.330671 13.539094 7.304121 8.773322 31 C 8.227312 11.721939 14.801717 8.527461 10.003812 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353845 3.895741 7.470158 2.605516 2.077626 34 H 3.475205 2.309145 6.371073 3.366068 2.063575 35 H 4.395668 4.985758 6.983091 2.537930 5.222317 36 H 4.792828 3.953888 5.492189 3.110953 5.218773 37 H 3.807225 4.640612 7.104798 3.857835 5.974242 38 H 5.275996 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896138 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941738 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243116 6.754723 44 H 8.099238 6.422299 7.213218 4.654512 3.141266 45 H 4.460954 8.715201 12.723928 7.101431 7.999171 46 H 4.925315 7.447268 10.203735 3.989887 5.989478 47 H 6.807331 10.869389 14.586897 8.555317 9.650904 48 H 7.140770 9.904130 12.468694 6.236275 8.083974 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635343 12.608810 0.000000 10 C 3.240264 3.009955 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566555 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474082 4.457982 11.854984 1.542536 14 C 3.050493 5.429871 7.079440 10.143481 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357267 4.733542 12.950511 2.585603 17 C 5.532678 3.771444 4.794575 12.265961 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467457 19 C 6.873645 5.288871 5.296735 14.257131 3.879799 20 C 6.870255 4.803275 5.348277 13.628007 3.857593 21 C 6.048934 2.209455 1.325951 12.216639 3.628888 22 C 2.320137 6.531671 7.994669 7.797482 4.856443 23 C 7.426521 5.450454 5.562052 14.542821 4.347263 24 C 2.461847 6.697408 8.586081 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656268 4.163058 26 C 3.755694 7.883841 9.659765 4.843554 6.864716 27 C 2.838256 6.471461 8.542969 4.846807 5.615132 28 C 4.892333 8.724899 10.565975 3.518451 7.959423 29 C 4.226366 7.468010 9.551930 3.521238 6.906411 30 C 5.089077 8.545906 10.523554 2.596356 7.985698 31 C 6.487330 9.668075 11.648446 1.163970 9.303088 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933027 2.742839 4.174207 9.418354 2.165306 34 H 4.045907 3.318163 3.932662 11.087488 2.198709 35 H 2.826215 5.329315 7.218626 9.362321 2.845344 36 H 4.087160 5.565236 7.048311 11.108714 2.785481 37 H 3.283411 6.432118 8.037182 10.194961 3.518417 38 H 3.789550 1.955363 4.093502 9.699044 1.947386 39 H 5.312559 3.618572 5.026589 11.573666 2.720136 40 H 7.600213 6.119319 5.845830 15.090238 4.741281 41 H 7.617603 5.381892 5.939584 14.049541 4.727916 42 H 6.399730 3.239110 2.152532 12.829259 4.032850 43 H 3.362963 7.398797 8.745728 7.767971 5.879041 44 H 7.108890 2.106050 2.152872 11.809218 5.000803 45 H 4.118723 8.312878 9.932555 5.643974 7.164556 46 H 2.455533 5.721250 7.879285 5.665598 4.826106 47 H 5.858998 9.678191 11.442006 3.498388 8.941531 48 H 4.854203 7.586937 9.732336 3.503401 7.224493 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761919 4.829533 2.447150 4.710303 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934240 4.625564 6.236000 4.770285 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563967 7.076571 5.360066 3.595841 25 C 5.686742 3.495985 4.290462 6.627010 6.184583 26 C 6.194404 6.714470 8.378524 6.636026 4.748973 27 C 5.233978 5.791953 7.081819 5.410635 4.130384 28 C 7.386266 7.832961 9.479925 7.714776 5.997410 29 C 6.598499 7.055428 8.351331 6.685473 5.518911 30 C 7.568435 7.989992 9.476289 7.744370 6.327921 31 C 8.945428 9.309616 10.775920 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656860 4.977994 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645316 5.738287 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647553 43 H 4.968837 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384031 6.906547 8.651700 6.939503 4.881945 46 H 4.577293 5.181767 6.231812 4.653686 3.718300 47 H 8.327267 8.741152 10.466009 8.688278 6.895608 48 H 7.057959 7.474653 8.593898 7.015678 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800898 4.352644 6.837764 4.569120 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216259 25 C 4.952645 4.418290 7.270852 5.637826 5.159938 26 C 9.160856 9.208750 2.518006 10.530110 10.575913 27 C 8.135042 7.619917 2.489249 9.445295 8.997575 28 C 10.354925 10.202242 3.790253 11.718133 11.583960 29 C 9.456143 8.788650 3.771493 10.750172 10.157296 30 C 10.496201 10.022488 4.287725 11.826988 11.402488 31 C 11.842532 11.241084 5.720094 13.159602 12.612418 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628376 5.486150 5.771442 34 H 2.902042 4.139860 4.791176 4.181588 5.135331 35 H 4.588928 3.870990 4.121352 5.613338 5.026835 36 H 3.402004 3.024749 5.370346 4.186846 3.872565 37 H 4.571191 4.651743 4.315640 5.534680 5.600017 38 H 4.050796 2.940724 4.957544 5.114392 4.265026 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830638 7.109792 4.414801 5.398654 43 H 7.612516 8.387923 2.218439 8.951151 9.636121 44 H 5.844301 4.979467 7.978430 6.428706 5.631605 45 H 9.289292 9.603524 2.749890 10.658829 10.943140 46 H 7.369384 6.657681 2.675478 8.636586 8.025446 47 H 11.288151 11.233567 4.665551 12.659242 12.613424 48 H 9.790290 8.865471 4.638583 11.031537 10.203244 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804310 2.546449 9.844818 0.000000 25 C 2.096058 7.722290 5.704809 7.931759 0.000000 26 C 8.866452 3.040589 11.151279 1.406466 9.065488 27 C 7.928725 3.785776 9.802043 1.406135 7.695598 28 C 9.885575 4.426587 12.256479 2.431518 9.867180 29 C 9.051152 4.970838 11.038165 2.431243 8.620532 30 C 9.976760 5.237712 12.213623 2.813532 9.671282 31 C 11.193337 6.646523 13.486264 4.245916 10.733951 32 H 4.986679 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871120 6.152573 4.633062 3.882066 34 H 2.658149 4.642353 5.125873 6.040116 4.151326 35 H 6.441963 4.883770 5.769504 4.927684 6.570755 36 H 6.205532 5.795621 4.359812 6.424045 6.645256 37 H 7.051432 4.633138 5.967352 5.385284 7.643518 38 H 3.709967 5.718068 5.167906 5.629198 3.182080 39 H 4.733813 7.337598 3.378697 7.476989 4.359051 40 H 5.075419 8.535149 2.164661 10.006483 6.379544 41 H 5.829384 9.484965 2.145790 9.896384 5.632465 42 H 1.080850 6.991688 5.196261 8.194222 3.154959 43 H 7.673278 1.079819 9.861363 2.953570 8.536804 44 H 3.140449 8.543303 6.307215 8.497095 1.081039 45 H 9.046904 2.744148 11.396699 2.166607 9.473577 46 H 7.308815 4.047834 8.896046 2.148702 6.968537 47 H 10.748568 5.087279 13.247583 3.414328 10.790017 48 H 9.353606 5.911641 11.188434 3.414062 8.691007 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417274 33 H 5.733641 4.909790 6.823692 6.145397 7.008905 34 H 7.083207 6.476367 8.293754 7.780475 8.610064 35 H 6.262562 4.725535 7.206752 5.914071 7.064965 36 H 7.717622 6.398434 8.780440 7.641862 8.755377 37 H 6.541039 5.591899 7.645926 6.848160 7.787932 38 H 6.965593 5.254143 7.809380 6.323626 7.537074 39 H 8.870159 7.072745 9.756064 8.149014 9.442419 40 H 11.179347 10.263176 12.416466 11.595525 12.615825 41 H 11.280766 9.549395 12.217305 10.632506 11.929676 42 H 9.188342 8.482230 10.289097 9.661921 10.512514 43 H 2.932051 4.329677 4.271319 5.333232 5.317429 44 H 9.627906 8.110070 10.316005 8.910198 9.992710 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271140 0.000000 34 H 9.969288 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102762 2.483430 4.864427 4.903142 1.774367 38 H 8.700179 4.050710 2.602132 3.472969 3.491865 39 H 10.592184 4.314122 4.552821 4.598602 3.559432 40 H 13.975276 4.506072 6.160858 4.660336 6.484495 41 H 13.077556 5.801477 6.627303 6.136240 5.586592 42 H 11.776158 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722177 5.433223 5.936488 44 H 10.955836 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867872 5.948280 7.113283 6.724866 46 H 4.608234 5.582588 4.415870 5.965830 3.871690 47 H 2.679506 8.980834 7.715771 9.136438 8.224863 48 H 2.681522 8.061400 6.627416 8.296556 6.131073 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993425 6.183435 6.090260 4.956631 0.000000 41 H 4.535132 6.302391 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703640 43 H 6.827654 5.588287 6.718536 8.400806 9.375077 44 H 7.335236 8.394377 3.709959 4.758053 7.205003 45 H 8.026157 6.748378 7.500515 9.376271 11.218922 46 H 5.569754 4.982411 4.337227 6.054039 9.507593 47 H 9.765324 8.558183 8.841842 10.813940 13.319400 48 H 7.888269 7.263602 6.398470 8.119459 11.935401 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666842 0.000000 44 H 5.920342 4.170250 9.359241 0.000000 45 H 11.718162 9.246025 2.271325 10.118288 0.000000 46 H 8.531360 7.927009 4.798474 7.359559 4.300287 47 H 13.268181 11.104827 4.721839 11.245049 2.456556 48 H 10.575615 10.055102 6.354238 8.860033 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565118886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1279 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1452 732. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000197 -0.000000793 -0.000000556 2 9 0.000000146 -0.000000855 -0.000000192 3 9 0.000000140 -0.000000073 -0.000000103 4 8 -0.000000060 0.000000321 0.000000111 5 7 -0.000000095 -0.000000394 0.000000690 6 7 0.000000124 0.000000046 -0.000000333 7 7 -0.000000237 0.000000061 0.000000942 8 7 -0.000000259 -0.000000494 0.000001348 9 7 -0.000000098 0.000001214 0.000000096 10 6 0.000000088 -0.000000061 0.000000011 11 6 0.000000136 -0.000000157 -0.000000464 12 6 -0.000000031 -0.000000448 0.000000336 13 6 0.000000118 -0.000000076 0.000000073 14 6 0.000000171 0.000000226 -0.000000774 15 6 0.000000141 -0.000000240 -0.000000450 16 6 -0.000000112 -0.000000514 -0.000000081 17 6 -0.000000123 0.000000323 -0.000000106 18 6 0.000000115 -0.000000132 -0.000000388 19 6 0.000000075 -0.000000455 -0.000000282 20 6 -0.000000143 0.000000275 0.000000058 21 6 -0.000000260 -0.000000620 0.000001063 22 6 0.000000178 -0.000000580 -0.000000535 23 6 0.000000035 -0.000000100 -0.000000024 24 6 0.000000073 0.000000128 -0.000000239 25 6 -0.000000296 -0.000000143 0.000001390 26 6 0.000000021 -0.000000015 -0.000000353 27 6 -0.000000052 0.000000550 -0.000000074 28 6 -0.000000003 0.000000239 -0.000000187 29 6 -0.000000089 0.000000849 -0.000000043 30 6 0.000000008 0.000000703 -0.000000080 31 6 -0.000000138 0.000000959 0.000000044 32 1 0.000000161 -0.000000454 -0.000000572 33 1 -0.000000042 -0.000000401 0.000000373 34 1 0.000000001 -0.000000787 0.000000247 35 1 0.000000113 0.000000556 -0.000000670 36 1 0.000000140 0.000000306 -0.000000811 37 1 0.000000242 0.000000171 -0.000001102 38 1 -0.000000156 0.000000400 0.000000474 39 1 -0.000000041 0.000000626 0.000000101 40 1 0.000000167 -0.000000774 -0.000000275 41 1 -0.000000054 0.000000613 0.000000080 42 1 -0.000000128 -0.000001026 0.000000922 43 1 0.000000194 -0.000000809 -0.000000537 44 1 -0.000000393 0.000000158 0.000001607 45 1 0.000000139 -0.000000333 -0.000000456 46 1 -0.000000039 0.000000687 -0.000000093 47 1 0.000000057 0.000000144 -0.000000261 48 1 -0.000000128 0.000001181 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001607 RMS 0.000000465 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 0.000000025 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 65 DE= -2.59D-11 DEPred=-1.43D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00241 0.00311 0.00472 0.00571 Eigenvalues --- 0.00688 0.00955 0.01209 0.01412 0.01454 Eigenvalues --- 0.01747 0.01841 0.01927 0.01999 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02124 0.02130 Eigenvalues --- 0.02140 0.02150 0.02162 0.02184 0.02193 Eigenvalues --- 0.02203 0.02227 0.02234 0.02255 0.02380 Eigenvalues --- 0.02443 0.02546 0.02702 0.02875 0.03810 Eigenvalues --- 0.04738 0.04866 0.05192 0.05529 0.05610 Eigenvalues --- 0.05622 0.05822 0.05931 0.06409 0.07168 Eigenvalues --- 0.07803 0.08084 0.08267 0.09416 0.12329 Eigenvalues --- 0.14114 0.15057 0.15367 0.15977 0.15994 Eigenvalues --- 0.16001 0.16005 0.16007 0.16010 0.16013 Eigenvalues --- 0.16020 0.16095 0.16115 0.16435 0.17378 Eigenvalues --- 0.18051 0.18690 0.19936 0.20727 0.21954 Eigenvalues --- 0.22434 0.22713 0.23049 0.23941 0.24104 Eigenvalues --- 0.24182 0.24454 0.24790 0.24961 0.25009 Eigenvalues --- 0.25176 0.25675 0.25768 0.25997 0.26520 Eigenvalues --- 0.27115 0.27317 0.28131 0.29108 0.30819 Eigenvalues --- 0.31659 0.31871 0.32943 0.34267 0.34426 Eigenvalues --- 0.34536 0.34657 0.34708 0.34837 0.35194 Eigenvalues --- 0.35293 0.35434 0.35502 0.35526 0.35550 Eigenvalues --- 0.35633 0.35720 0.35745 0.35991 0.36127 Eigenvalues --- 0.36144 0.40527 0.40951 0.41511 0.41950 Eigenvalues --- 0.42439 0.42876 0.44129 0.44432 0.45408 Eigenvalues --- 0.45644 0.46158 0.46623 0.46999 0.47159 Eigenvalues --- 0.47172 0.48011 0.49191 0.49442 0.50917 Eigenvalues --- 0.51595 0.52997 0.53502 0.54770 0.59506 Eigenvalues --- 0.62557 0.63806 1.25427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.03845052D-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: 0.74021 0.25979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 -0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 -0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 -0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 -0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 0.00000 2.85716 R21 2.06672 0.00000 -0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 -0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 -0.00000 0.00000 2.04251 R39 2.04056 -0.00000 -0.00000 0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 -0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 -0.00000 0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 -0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 -0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 0.00000 1.96464 A7 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 -0.00000 0.00000 0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 -0.00000 0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 -0.00000 0.00000 1.90826 A14 1.92918 -0.00000 -0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 0.00000 1.97727 A17 1.85254 -0.00000 -0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 -0.00000 0.00000 -0.00000 1.89935 A20 1.87042 0.00000 -0.00000 0.00000 -0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 -0.00000 -0.00000 0.00000 0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 -0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 -0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A31 1.93251 0.00000 -0.00000 0.00000 -0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 -0.00000 0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 0.00000 -0.00000 0.00000 0.00000 1.89062 A36 1.97868 0.00000 -0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 -0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 -0.00000 -0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 -0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 0.00000 -0.00000 0.00000 -0.00000 1.99791 A46 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 -0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 -0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 -0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 -0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -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 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.523603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801149 2.573666 2 9 0 -3.571808 -1.088435 1.762074 3 9 0 -7.055756 -1.114352 -1.388148 4 8 0 -0.881493 0.248944 -1.298830 5 7 0 -2.097697 2.061158 0.693432 6 7 0 1.545451 -1.031312 0.247030 7 7 0 -1.780922 2.763223 -0.430090 8 7 0 -3.429271 3.811261 0.714030 9 7 0 8.644193 1.043169 -1.642080 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252272 12 6 0 -1.417775 0.807713 0.993752 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813845 -2.555115 -0.943457 15 6 0 0.473757 -1.417739 0.869463 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549058 -0.283558 -1.777166 18 6 0 2.657254 -1.002420 1.071295 19 6 0 -5.327664 -1.107732 0.209039 20 6 0 -4.888879 -0.495667 -2.100925 21 6 0 -3.082339 2.703241 1.354401 22 6 0 2.414600 -1.387441 2.368536 23 6 0 -5.757330 -0.904315 -1.097021 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610171 3.797928 -0.369598 26 6 0 5.138490 -0.616802 1.258706 27 6 0 4.007943 -0.103743 -0.816662 28 6 0 6.344637 -0.202516 0.711600 29 6 0 5.210081 0.312399 -1.373799 30 6 0 6.390329 0.267277 -0.612928 31 6 0 7.633470 0.695266 -1.181394 32 1 0 -1.542248 -2.027669 1.017396 33 1 0 -0.355616 1.018409 1.134293 34 1 0 -1.835898 0.425654 1.924258 35 1 0 -0.157222 -2.147932 -1.712958 36 1 0 -1.803880 -2.721142 -1.375111 37 1 0 -0.415026 -3.519412 -0.617076 38 1 0 -1.049491 1.210160 -1.366278 39 1 0 -2.849503 0.027235 -2.543516 40 1 0 -6.008121 -1.427824 0.988357 41 1 0 -5.258937 -0.349809 -3.109120 42 1 0 -3.501925 2.336898 2.280672 43 1 0 3.102666 -1.446911 3.198619 44 1 0 -2.616100 4.564913 -1.131402 45 1 0 5.127374 -0.983339 2.279616 46 1 0 3.094392 -0.070007 -1.398057 47 1 0 7.254714 -0.241915 1.300135 48 1 0 5.242810 0.674007 -2.395828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697069 0.000000 4 O 4.676223 4.289000 6.323613 0.000000 5 N 5.154887 3.637985 6.244932 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799497 7 N 6.022557 4.779972 6.616444 2.808074 1.362184 8 N 7.241514 5.012558 6.467782 4.820050 2.199176 9 N 9.388879 12.859342 15.849535 9.564899 11.039888 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742961 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752051 3.504370 17 C 6.303253 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020178 4.439160 5.669026 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039658 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195340 5.921118 23 C 7.526503 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643282 11.181130 5.223400 6.599259 25 C 7.163515 5.417132 6.703071 4.055501 2.099770 26 C 4.730119 8.737569 12.488115 6.597780 7.736498 27 C 4.997736 8.066729 11.124448 4.925795 6.651768 28 C 6.107512 10.011206 13.594518 7.514160 8.740570 29 C 6.318623 9.429614 12.348546 6.092366 7.793281 30 C 6.798876 10.330671 13.539094 7.304122 8.773322 31 C 8.227312 11.721940 14.801717 8.527461 10.003812 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353845 3.895741 7.470158 2.605516 2.077627 34 H 3.475205 2.309146 6.371073 3.366068 2.063576 35 H 4.395668 4.985758 6.983091 2.537930 5.222317 36 H 4.792828 3.953888 5.492190 3.110953 5.218773 37 H 3.807225 4.640612 7.104798 3.857835 5.974243 38 H 5.275996 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941738 3.465074 6.164501 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243116 6.754724 44 H 8.099238 6.422300 7.213218 4.654512 3.141266 45 H 4.460954 8.715198 12.723927 7.101429 7.999163 46 H 4.925315 7.447271 10.203737 3.989891 5.989489 47 H 6.807331 10.869386 14.586896 8.555315 9.650898 48 H 7.140770 9.904133 12.468695 6.236278 8.083982 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635343 12.608811 0.000000 10 C 3.240264 3.009955 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566555 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474083 4.457982 11.854985 1.542537 14 C 3.050494 5.429872 7.079440 10.143480 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733542 12.950512 2.585603 17 C 5.532678 3.771444 4.794575 12.265962 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257132 3.879799 20 C 6.870255 4.803275 5.348277 13.628007 3.857593 21 C 6.048934 2.209455 1.325951 12.216640 3.628888 22 C 2.320137 6.531671 7.994669 7.797482 4.856443 23 C 7.426521 5.450455 5.562052 14.542821 4.347263 24 C 2.461847 6.697408 8.586080 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656269 4.163058 26 C 3.755694 7.883836 9.659759 4.843554 6.864714 27 C 2.838255 6.471467 8.542975 4.846807 5.615134 28 C 4.892333 8.724895 10.565969 3.518451 7.959422 29 C 4.226365 7.468016 9.551936 3.521238 6.906412 30 C 5.089077 8.545907 10.523554 2.596356 7.985698 31 C 6.487330 9.668076 11.648447 1.163970 9.303088 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933027 2.742840 4.174207 9.418355 2.165306 34 H 4.045907 3.318163 3.932662 11.087488 2.198709 35 H 2.826215 5.329315 7.218626 9.362321 2.845344 36 H 4.087160 5.565236 7.048312 11.108714 2.785481 37 H 3.283412 6.432118 8.037182 10.194961 3.518417 38 H 3.789550 1.955363 4.093502 9.699044 1.947386 39 H 5.312560 3.618572 5.026589 11.573666 2.720136 40 H 7.600213 6.119320 5.845830 15.090238 4.741281 41 H 7.617604 5.381892 5.939584 14.049541 4.727916 42 H 6.399730 3.239110 2.152532 12.829260 4.032850 43 H 3.362963 7.398797 8.745729 7.767972 5.879041 44 H 7.108890 2.106050 2.152872 11.809219 5.000804 45 H 4.118724 8.312869 9.932544 5.643974 7.164553 46 H 2.455532 5.721262 7.879297 5.665598 4.826110 47 H 5.858998 9.678184 11.441997 3.498388 8.941528 48 H 4.854202 7.586947 9.732347 3.503401 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459648 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554167 24 C 4.957893 5.563966 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714466 8.378523 6.636028 4.748973 27 C 5.233978 5.791957 7.081821 5.410632 4.130384 28 C 7.386266 7.832957 9.479925 7.714778 5.997410 29 C 6.598499 7.055432 8.351332 6.685471 5.518910 30 C 7.568435 7.989993 9.476289 7.744370 6.327921 31 C 8.945428 9.309616 10.775920 9.054210 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895030 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511730 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384032 6.906540 8.651698 6.939508 4.881946 46 H 4.577292 5.181775 6.231815 4.653680 3.718300 47 H 8.327267 8.741147 10.466007 8.688281 6.895609 48 H 7.057959 7.474659 8.593901 7.015674 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352644 6.837763 4.569119 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216260 25 C 4.952646 4.418290 7.270852 5.637827 5.159939 26 C 9.160855 9.208749 2.518006 10.530109 10.575912 27 C 8.135043 7.619919 2.489249 9.445296 8.997576 28 C 10.354924 10.202242 3.790253 11.718132 11.583960 29 C 9.456145 8.788651 3.771493 10.750174 10.157297 30 C 10.496202 10.022489 4.287725 11.826988 11.402489 31 C 11.842533 11.241085 5.720094 13.159602 12.612418 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902042 4.139859 4.791176 4.181588 5.135331 35 H 4.588928 3.870990 4.121352 5.613338 5.026836 36 H 3.402005 3.024750 5.370347 4.186846 3.872565 37 H 4.571191 4.651743 4.315641 5.534680 5.600018 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083173 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109791 4.414800 5.398654 43 H 7.612516 8.387923 2.218439 8.951151 9.636121 44 H 5.844302 4.979467 7.978430 6.428706 5.631605 45 H 9.289290 9.603523 2.749890 10.658827 10.943139 46 H 7.369386 6.657684 2.675478 8.636588 8.025448 47 H 11.288149 11.233566 4.665551 12.659240 12.613423 48 H 9.790292 8.865473 4.638582 11.031539 10.203246 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804310 2.546449 9.844818 0.000000 25 C 2.096058 7.722289 5.704809 7.931759 0.000000 26 C 8.866446 3.040589 11.151279 1.406465 9.065482 27 C 7.928730 3.785776 9.802044 1.406135 7.695604 28 C 9.885571 4.426587 12.256478 2.431518 9.867175 29 C 9.051157 4.970839 11.038167 2.431243 8.620538 30 C 9.976760 5.237713 12.213624 2.813532 9.671282 31 C 11.193337 6.646524 13.486264 4.245916 10.733951 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871119 6.152573 4.633061 3.882066 34 H 2.658149 4.642352 5.125873 6.040116 4.151326 35 H 6.441963 4.883770 5.769504 4.927685 6.570756 36 H 6.205532 5.795621 4.359813 6.424046 6.645256 37 H 7.051432 4.633138 5.967352 5.385284 7.643518 38 H 3.709967 5.718068 5.167906 5.629198 3.182080 39 H 4.733812 7.337598 3.378697 7.476989 4.359051 40 H 5.075419 8.535148 2.164661 10.006483 6.379544 41 H 5.829383 9.484966 2.145790 9.896384 5.632465 42 H 1.080850 6.991688 5.196261 8.194221 3.154959 43 H 7.673278 1.079819 9.861363 2.953570 8.536804 44 H 3.140449 8.543303 6.307216 8.497095 1.081039 45 H 9.046894 2.744148 11.396698 2.166607 9.473566 46 H 7.308826 4.047835 8.896048 2.148702 6.968549 47 H 10.748560 5.087279 13.247582 3.414328 10.790009 48 H 9.353615 5.911641 11.188435 3.414062 8.691018 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417274 33 H 5.733637 4.909795 6.823688 6.145401 7.008905 34 H 7.083203 6.476371 8.293751 7.780478 8.610065 35 H 6.262565 4.725532 7.206754 5.914068 7.064965 36 H 7.717625 6.398431 8.780442 7.641860 8.755377 37 H 6.541043 5.591895 7.645929 6.848156 7.787932 38 H 6.965590 5.254147 7.809377 6.323629 7.537075 39 H 8.870158 7.072746 9.756064 8.149016 9.442420 40 H 11.179346 10.263177 12.416465 11.595526 12.615825 41 H 11.280766 9.549397 12.217305 10.632507 11.929676 42 H 9.188337 8.482235 10.289092 9.661926 10.512514 43 H 2.932050 4.329677 4.271318 5.333233 5.317429 44 H 9.627900 8.110077 10.316000 8.910205 9.992710 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271140 0.000000 34 H 9.969288 2.632000 1.779506 0.000000 35 H 8.310308 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102761 2.483430 4.864427 4.903142 1.774367 38 H 8.700180 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314122 4.552821 4.598602 3.559432 40 H 13.975276 4.506072 6.160858 4.660336 6.484495 41 H 13.077557 5.801477 6.627302 6.136239 5.586592 42 H 11.776158 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722177 5.433223 5.936488 44 H 10.955837 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867873 5.948272 7.113277 6.724871 46 H 4.608234 5.582587 4.415880 5.965837 3.871683 47 H 2.679506 8.980834 7.715765 9.136433 8.224866 48 H 2.681522 8.061400 6.627423 8.296562 6.131068 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993425 6.183435 6.090260 4.956631 0.000000 41 H 4.535133 6.302392 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703639 43 H 6.827654 5.588287 6.718536 8.400806 9.375077 44 H 7.335236 8.394377 3.709959 4.758053 7.205004 45 H 8.026162 6.748385 7.500510 9.376270 11.218920 46 H 5.569749 4.982403 4.337235 6.054042 9.507596 47 H 9.765327 8.558189 8.841838 10.813940 13.319398 48 H 7.888265 7.263596 6.398476 8.119461 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666842 0.000000 44 H 5.920342 4.170250 9.359241 0.000000 45 H 11.718162 9.246015 2.271323 10.118277 0.000000 46 H 8.531362 7.927019 4.798475 7.359572 4.300287 47 H 13.268181 11.104819 4.721838 11.245040 2.456555 48 H 10.575617 10.055111 6.354239 8.860044 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564803165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3253 506. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3164 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000212 -0.000000790 -0.000000592 2 9 0.000000128 -0.000000848 -0.000000226 3 9 0.000000029 -0.000000092 -0.000000123 4 8 -0.000000069 0.000000357 0.000000142 5 7 -0.000000128 -0.000000386 0.000000747 6 7 0.000000077 0.000000027 -0.000000349 7 7 -0.000000250 -0.000000010 0.000001020 8 7 -0.000000297 -0.000000475 0.000001378 9 7 -0.000000169 0.000001190 0.000000127 10 6 0.000000000 -0.000000076 0.000000014 11 6 0.000000120 -0.000000147 -0.000000458 12 6 -0.000000046 -0.000000431 0.000000340 13 6 0.000000012 -0.000000084 -0.000000019 14 6 0.000000161 0.000000245 -0.000000775 15 6 0.000000116 -0.000000243 -0.000000442 16 6 0.000000074 -0.000000466 -0.000000144 17 6 -0.000000031 0.000000308 0.000000052 18 6 0.000000118 -0.000000145 -0.000000378 19 6 0.000000093 -0.000000476 -0.000000174 20 6 -0.000000039 0.000000307 0.000000013 21 6 -0.000000158 -0.000000700 0.000001004 22 6 0.000000172 -0.000000579 -0.000000493 23 6 0.000000032 -0.000000090 -0.000000077 24 6 0.000000052 0.000000134 -0.000000265 25 6 -0.000000296 -0.000000091 0.000001335 26 6 0.000000037 -0.000000027 -0.000000321 27 6 -0.000000053 0.000000561 -0.000000094 28 6 0.000000017 0.000000219 -0.000000136 29 6 -0.000000157 0.000000853 -0.000000069 30 6 -0.000000074 0.000000681 -0.000000056 31 6 0.000000077 0.000001032 -0.000000050 32 1 0.000000182 -0.000000450 -0.000000587 33 1 -0.000000056 -0.000000397 0.000000375 34 1 0.000000019 -0.000000768 0.000000221 35 1 0.000000107 0.000000545 -0.000000666 36 1 0.000000163 0.000000310 -0.000000802 37 1 0.000000246 0.000000168 -0.000001106 38 1 -0.000000136 0.000000368 0.000000450 39 1 -0.000000084 0.000000609 0.000000125 40 1 0.000000133 -0.000000786 -0.000000254 41 1 -0.000000073 0.000000609 0.000000070 42 1 -0.000000121 -0.000001014 0.000000902 43 1 0.000000199 -0.000000804 -0.000000534 44 1 -0.000000396 0.000000172 0.000001599 45 1 0.000000143 -0.000000353 -0.000000450 46 1 -0.000000040 0.000000701 -0.000000086 47 1 0.000000078 0.000000130 -0.000000262 48 1 -0.000000122 0.000001200 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001599 RMS 0.000000465 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 0.000000016 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 66 DE= 2.68D-11 DEPred=-1.52D-12 R=-1.76D+01 Trust test=-1.76D+01 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00107 0.00241 0.00297 0.00459 0.00579 Eigenvalues --- 0.00683 0.00956 0.01226 0.01412 0.01454 Eigenvalues --- 0.01748 0.01843 0.01928 0.01999 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02125 0.02130 Eigenvalues --- 0.02140 0.02150 0.02162 0.02184 0.02193 Eigenvalues --- 0.02203 0.02228 0.02234 0.02254 0.02389 Eigenvalues --- 0.02444 0.02551 0.02706 0.02869 0.03810 Eigenvalues --- 0.04743 0.04875 0.05192 0.05529 0.05610 Eigenvalues --- 0.05622 0.05822 0.05942 0.06405 0.07192 Eigenvalues --- 0.07805 0.08084 0.08264 0.09422 0.12337 Eigenvalues --- 0.14168 0.15164 0.15379 0.15976 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16013 Eigenvalues --- 0.16016 0.16097 0.16113 0.16438 0.17374 Eigenvalues --- 0.18038 0.18706 0.20059 0.21040 0.21955 Eigenvalues --- 0.22438 0.22718 0.23060 0.23968 0.24112 Eigenvalues --- 0.24185 0.24456 0.24795 0.24958 0.25008 Eigenvalues --- 0.25173 0.25690 0.25765 0.26053 0.26511 Eigenvalues --- 0.27094 0.27305 0.28150 0.29126 0.30833 Eigenvalues --- 0.31709 0.31875 0.33173 0.34240 0.34428 Eigenvalues --- 0.34537 0.34655 0.34707 0.34845 0.35185 Eigenvalues --- 0.35277 0.35436 0.35505 0.35533 0.35554 Eigenvalues --- 0.35633 0.35696 0.35742 0.35988 0.36132 Eigenvalues --- 0.36148 0.40602 0.41003 0.41563 0.41961 Eigenvalues --- 0.42371 0.42904 0.43977 0.44584 0.45414 Eigenvalues --- 0.45656 0.46149 0.46610 0.46925 0.47143 Eigenvalues --- 0.47186 0.48017 0.49131 0.49427 0.50945 Eigenvalues --- 0.51575 0.53010 0.53513 0.54787 0.59520 Eigenvalues --- 0.62602 0.63869 1.25504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.57740039D-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= 1.06842150D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 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-0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.619958D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801143 2.573670 2 9 0 -3.571809 -1.088430 1.762076 3 9 0 -7.055755 -1.114357 -1.388148 4 8 0 -0.881492 0.248942 -1.298830 5 7 0 -2.097698 2.061159 0.693428 6 7 0 1.545451 -1.031312 0.247033 7 7 0 -1.780923 2.763222 -0.430096 8 7 0 -3.429273 3.811262 0.714021 9 7 0 8.644191 1.043172 -1.642080 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588489 0.252276 12 6 0 -1.417775 0.807716 0.993750 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813845 -2.555117 -0.943451 15 6 0 0.473757 -1.417737 0.869466 16 6 0 -3.985249 -0.883652 0.479318 17 6 0 -3.549057 -0.283563 -1.777166 18 6 0 2.657255 -1.002419 1.071297 19 6 0 -5.327664 -1.107731 0.209039 20 6 0 -4.888877 -0.495674 -2.100926 21 6 0 -3.082340 2.703243 1.354395 22 6 0 2.414601 -1.387436 2.368538 23 6 0 -5.757329 -0.904319 -1.097021 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610172 3.797927 -0.369607 26 6 0 5.138495 -0.616829 1.258698 27 6 0 4.007937 -0.103717 -0.816652 28 6 0 6.344642 -0.202542 0.711591 29 6 0 5.210076 0.312425 -1.373789 30 6 0 6.390328 0.267278 -0.612927 31 6 0 7.633470 0.695268 -1.181394 32 1 0 -1.542248 -2.027666 1.017401 33 1 0 -0.355616 1.018412 1.134291 34 1 0 -1.835898 0.425658 1.924258 35 1 0 -0.157222 -2.147936 -1.712953 36 1 0 -1.803880 -2.721145 -1.375104 37 1 0 -0.415026 -3.519413 -0.617068 38 1 0 -1.049492 1.210158 -1.366281 39 1 0 -2.849501 0.027228 -2.543517 40 1 0 -6.008121 -1.427821 0.988358 41 1 0 -5.258935 -0.349818 -3.109121 42 1 0 -3.501927 2.336902 2.280666 43 1 0 3.102667 -1.446902 3.198622 44 1 0 -2.616101 4.564910 -1.131413 45 1 0 5.127384 -0.983388 2.279599 46 1 0 3.094383 -0.069962 -1.398040 47 1 0 7.254723 -0.241962 1.300118 48 1 0 5.242800 0.674054 -2.395812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697069 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154887 3.637984 6.244933 2.955060 0.000000 6 N 2.575969 5.337131 8.755652 3.149411 4.799498 7 N 6.022558 4.779970 6.616444 2.808074 1.362184 8 N 7.241515 5.012556 6.467782 4.820050 2.199176 9 N 9.388878 12.859342 15.849534 9.564898 11.039886 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392176 2.404639 3.867677 12 C 3.742961 2.970784 6.415186 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132483 6.421447 2.827298 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267839 10.020177 4.439159 5.669027 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039659 3.844811 6.154968 4.231659 1.348581 22 C 1.725638 6.024476 10.191904 5.195340 5.921119 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643282 11.181129 5.223399 6.599260 25 C 7.163515 5.417130 6.703071 4.055501 2.099770 26 C 4.730118 8.737574 12.488116 6.597784 7.736513 27 C 4.997735 8.066725 11.124445 4.925788 6.651752 28 C 6.107512 10.011210 13.594519 7.514163 8.740582 29 C 6.318623 9.429610 12.348543 6.092360 7.793267 30 C 6.798876 10.330671 13.539093 7.304120 8.773321 31 C 8.227312 11.721940 14.801716 8.527460 10.003811 32 H 2.781434 2.357079 6.084370 3.314283 4.139079 33 H 3.353846 3.895741 7.470158 2.605515 2.077627 34 H 3.475205 2.309146 6.371074 3.366068 2.063576 35 H 4.395668 4.985758 6.983089 2.537930 5.222317 36 H 4.792828 3.953888 5.492188 3.110953 5.218772 37 H 3.807225 4.640612 7.104797 3.857835 5.974242 38 H 5.275996 4.629493 6.440422 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896139 40 H 6.953445 2.578651 2.616023 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501419 42 H 5.941739 3.465071 6.164502 4.902964 2.137105 43 H 2.458085 6.836724 11.150900 6.243115 6.754723 44 H 8.099238 6.422297 7.213217 4.654512 3.141266 45 H 4.460954 8.715206 12.723929 7.101435 7.999188 46 H 4.925315 7.447263 10.203732 3.989877 5.989459 47 H 6.807331 10.869393 14.586898 8.555320 9.650917 48 H 7.140769 9.904126 12.468691 6.236268 8.083958 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958195 2.263725 0.000000 9 N 7.633109 10.635341 12.608809 0.000000 10 C 3.240263 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566556 2.446062 3.625694 10.404144 1.555421 13 C 4.692807 3.474082 4.457981 11.854984 1.542537 14 C 3.050493 5.429872 7.079439 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357267 4.733541 12.950511 2.585603 17 C 5.532677 3.771445 4.794575 12.265960 2.559821 18 C 1.384324 6.010961 7.768204 6.884059 4.467456 19 C 6.873645 5.288870 5.296734 14.257131 3.879799 20 C 6.870254 4.803276 5.348277 13.628006 3.857593 21 C 6.048934 2.209455 1.325951 12.216638 3.628887 22 C 2.320137 6.531672 7.994670 7.797481 4.856443 23 C 7.426520 5.450454 5.562052 14.542820 4.347264 24 C 2.461847 6.697409 8.586082 5.409885 5.568065 25 C 6.400859 1.327376 1.358438 11.656267 4.163058 26 C 3.755693 7.883851 9.659778 4.843554 6.864719 27 C 2.838256 6.471450 8.542957 4.846807 5.615128 28 C 4.892332 8.724908 10.565985 3.518451 7.959425 29 C 4.226366 7.468000 9.551919 3.521239 6.906407 30 C 5.089077 8.545906 10.523554 2.596356 7.985697 31 C 6.487331 9.668075 11.648446 1.163970 9.303087 32 H 3.334677 5.010472 6.143776 10.966606 2.150741 33 H 2.933027 2.742840 4.174207 9.418353 2.165306 34 H 4.045907 3.318163 3.932662 11.087487 2.198709 35 H 2.826214 5.329315 7.218626 9.362322 2.845344 36 H 4.087160 5.565236 7.048311 11.108715 2.785482 37 H 3.283411 6.432118 8.037181 10.194962 3.518417 38 H 3.789550 1.955363 4.093502 9.699043 1.947386 39 H 5.312558 3.618573 5.026589 11.573664 2.720136 40 H 7.600213 6.119319 5.845828 15.090238 4.741281 41 H 7.617602 5.381892 5.939585 14.049539 4.727916 42 H 6.399731 3.239110 2.152532 12.829258 4.032850 43 H 3.362963 7.398796 8.745729 7.767970 5.879040 44 H 7.108891 2.106050 2.152872 11.809217 5.000803 45 H 4.118722 8.312896 9.932577 5.643975 7.164561 46 H 2.455534 5.721228 7.879263 5.665598 4.826098 47 H 5.858997 9.678205 11.442023 3.498389 8.941534 48 H 4.854204 7.586919 9.732316 3.503402 7.224488 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459649 5.944433 4.303325 2.231790 19 C 4.457999 4.424019 2.457947 4.878291 5.847115 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941079 2.548306 3.663140 6.170617 5.464747 22 C 3.934240 4.625564 6.236000 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214092 6.554167 24 C 4.957893 5.563967 7.076571 5.360066 3.595841 25 C 5.686742 3.495985 4.290462 6.627009 6.184583 26 C 6.194403 6.714477 8.378526 6.636020 4.748972 27 C 5.233979 5.791945 7.081816 5.410640 4.130385 28 C 7.386265 7.832966 9.479927 7.714772 5.997410 29 C 6.598500 7.055421 8.351328 6.685478 5.518911 30 C 7.568435 7.989992 9.476288 7.744370 6.327921 31 C 8.945428 9.309615 10.775919 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656859 4.977994 40 H 5.167465 5.105774 3.433306 5.655368 6.482976 41 H 5.645316 5.738288 3.432396 5.414083 7.059275 42 H 5.129773 2.887603 3.960045 6.446128 5.647553 43 H 4.968837 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093918 7.346989 7.024443 45 H 6.384029 6.906560 8.651703 6.939494 4.881944 46 H 4.577295 5.181751 6.231806 4.653696 3.718301 47 H 8.327266 8.741161 10.466011 8.688272 6.895608 48 H 7.057961 7.474641 8.593894 7.015686 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800897 4.352644 6.837765 4.569119 5.043400 22 C 6.691863 7.346470 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844907 1.474387 9.298041 9.216259 25 C 4.952644 4.418290 7.270853 5.637825 5.159939 26 C 9.160858 9.208750 2.518006 10.530112 10.575913 27 C 8.135039 7.619914 2.489249 9.445292 8.997572 28 C 10.354927 10.202243 3.790253 11.718134 11.583960 29 C 9.456141 8.788647 3.771493 10.750170 10.157293 30 C 10.496201 10.022487 4.287724 11.826987 11.402487 31 C 11.842532 11.241083 5.720094 13.159601 12.612417 32 H 2.750737 3.857303 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628376 5.486150 5.771442 34 H 2.902043 4.139860 4.791176 4.181589 5.135332 35 H 4.588927 3.870989 4.121351 5.613337 5.026834 36 H 3.402004 3.024748 5.370346 4.186845 3.872564 37 H 4.571191 4.651742 4.315639 5.534679 5.600016 38 H 4.050795 2.940723 4.957545 5.114392 4.265026 39 H 3.355168 1.083173 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415447 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721616 4.830638 7.109793 4.414800 5.398655 43 H 7.612517 8.387923 2.218439 8.951152 9.636121 44 H 5.844300 4.979467 7.978431 6.428704 5.631605 45 H 9.289296 9.603526 2.749890 10.658832 10.943142 46 H 7.369379 6.657676 2.675478 8.636582 8.025442 47 H 11.288154 11.233568 4.665551 12.659244 12.613425 48 H 9.790286 8.865467 4.638583 11.031533 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804311 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704808 7.931760 0.000000 26 C 8.866463 3.040589 11.151280 1.406465 9.065499 27 C 7.928714 3.785775 9.802041 1.406135 7.695586 28 C 9.885585 4.426587 12.256479 2.431518 9.867190 29 C 9.051142 4.970838 11.038163 2.431243 8.620521 30 C 9.976760 5.237712 12.213623 2.813532 9.671282 31 C 11.193336 6.646523 13.486263 4.245917 10.733950 32 H 4.986678 4.229908 4.847639 5.704626 6.082909 33 H 3.212807 3.871120 6.152574 4.633062 3.882066 34 H 2.658149 4.642353 5.125874 6.040116 4.151326 35 H 6.441963 4.883770 5.769503 4.927684 6.570755 36 H 6.205531 5.795621 4.359811 6.424045 6.645256 37 H 7.051431 4.633137 5.967351 5.385283 7.643518 38 H 3.709967 5.718068 5.167905 5.629198 3.182080 39 H 4.733813 7.337597 3.378697 7.476987 4.359052 40 H 5.075418 8.535150 2.164661 10.006483 6.379543 41 H 5.829385 9.484965 2.145790 9.896383 5.632466 42 H 1.080850 6.991689 5.196261 8.194223 3.154959 43 H 7.673278 1.079819 9.861363 2.953570 8.536804 44 H 3.140449 8.543304 6.307215 8.497097 1.081039 45 H 9.046923 2.744149 11.396701 2.166607 9.473597 46 H 7.308794 4.047833 8.896042 2.148702 6.968514 47 H 10.748584 5.087279 13.247584 3.414328 10.790034 48 H 9.353589 5.911640 11.188430 3.414062 8.690987 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733650 4.909781 6.823698 6.145389 7.008904 34 H 7.083213 6.476360 8.293759 7.780468 8.610064 35 H 6.262556 4.725541 7.206747 5.914076 7.064965 36 H 7.717618 6.398438 8.780437 7.641866 8.755377 37 H 6.541031 5.591907 7.645919 6.848167 7.787933 38 H 6.965599 5.254136 7.809384 6.323619 7.537074 39 H 8.870159 7.072742 9.756065 8.149011 9.442418 40 H 11.179349 10.263174 12.416468 11.595523 12.615825 41 H 11.280766 9.549393 12.217305 10.632503 11.929674 42 H 9.188353 8.482220 10.289105 9.661912 10.512513 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627918 8.110058 10.316016 8.910186 9.992709 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271140 0.000000 34 H 9.969287 2.631999 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102763 2.483430 4.864427 4.903142 1.774367 38 H 8.700179 4.050710 2.602132 3.472970 3.491865 39 H 10.592183 4.314121 4.552822 4.598603 3.559430 40 H 13.975276 4.506072 6.160858 4.660337 6.484495 41 H 13.077554 5.801476 6.627303 6.136241 5.586590 42 H 11.776157 4.948296 3.598870 2.560377 6.873850 43 H 6.655946 5.164324 4.722177 5.433223 5.936488 44 H 10.955835 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948295 7.113296 6.724857 46 H 4.608234 5.582590 4.415852 5.965817 3.871702 47 H 2.679506 8.980833 7.715782 9.136446 8.224856 48 H 2.681522 8.061402 6.627403 8.296546 6.131082 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164185 4.713443 2.454637 0.000000 40 H 4.993425 6.183435 6.090260 4.956631 0.000000 41 H 4.535131 6.302390 4.815644 2.503486 4.302640 42 H 6.467756 7.226496 4.536983 5.388228 4.703638 43 H 6.827654 5.588287 6.718536 8.400805 9.375078 44 H 7.335236 8.394377 3.709958 4.758053 7.205002 45 H 8.026149 6.748363 7.500525 9.376273 11.218926 46 H 5.569764 4.982427 4.337212 6.054033 9.507589 47 H 9.765318 8.558174 8.841850 10.813942 13.319403 48 H 7.888277 7.263614 6.398459 8.119455 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666842 0.000000 44 H 5.920342 4.170250 9.359241 0.000000 45 H 11.718162 9.246044 2.271327 10.118309 0.000000 46 H 8.531356 7.926990 4.798472 7.359535 4.300287 47 H 13.268182 11.104842 4.721839 11.245067 2.456556 48 H 10.575612 10.055086 6.354236 8.860011 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565693339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3496 3254. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3163 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000209 -0.000000793 -0.000000569 2 9 0.000000121 -0.000000854 -0.000000202 3 9 -0.000000017 -0.000000097 -0.000000136 4 8 -0.000000088 0.000000345 0.000000117 5 7 -0.000000233 -0.000000363 0.000000786 6 7 0.000000041 0.000000012 -0.000000306 7 7 -0.000000188 0.000000016 0.000000961 8 7 -0.000000273 -0.000000531 0.000001369 9 7 -0.000000142 0.000001202 0.000000112 10 6 0.000000009 -0.000000097 0.000000031 11 6 0.000000105 -0.000000124 -0.000000446 12 6 -0.000000012 -0.000000455 0.000000302 13 6 -0.000000014 -0.000000079 -0.000000086 14 6 0.000000159 0.000000225 -0.000000790 15 6 0.000000162 -0.000000221 -0.000000505 16 6 0.000000146 -0.000000448 -0.000000139 17 6 -0.000000034 0.000000310 0.000000070 18 6 0.000000112 -0.000000122 -0.000000343 19 6 0.000000023 -0.000000488 -0.000000178 20 6 -0.000000017 0.000000315 0.000000010 21 6 -0.000000126 -0.000000661 0.000001000 22 6 0.000000154 -0.000000611 -0.000000498 23 6 0.000000095 -0.000000075 -0.000000079 24 6 0.000000040 0.000000141 -0.000000294 25 6 -0.000000331 -0.000000093 0.000001386 26 6 0.000000142 0.000000007 -0.000000348 27 6 0.000000012 0.000000590 -0.000000163 28 6 0.000000013 0.000000297 -0.000000329 29 6 0.000000030 0.000000830 0.000000051 30 6 -0.000000031 0.000000701 -0.000000091 31 6 -0.000000231 0.000000921 0.000000093 32 1 0.000000200 -0.000000454 -0.000000576 33 1 -0.000000058 -0.000000389 0.000000380 34 1 0.000000001 -0.000000773 0.000000226 35 1 0.000000104 0.000000550 -0.000000661 36 1 0.000000165 0.000000307 -0.000000805 37 1 0.000000244 0.000000160 -0.000001107 38 1 -0.000000125 0.000000378 0.000000459 39 1 -0.000000087 0.000000608 0.000000139 40 1 0.000000137 -0.000000791 -0.000000240 41 1 -0.000000077 0.000000609 0.000000081 42 1 -0.000000128 -0.000001000 0.000000899 43 1 0.000000214 -0.000000810 -0.000000535 44 1 -0.000000394 0.000000162 0.000001606 45 1 0.000000130 -0.000000340 -0.000000411 46 1 -0.000000043 0.000000677 -0.000000089 47 1 0.000000022 0.000000145 -0.000000262 48 1 -0.000000140 0.000001159 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001606 RMS 0.000000464 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 0.000000026 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 67 DE= -2.27D-11 DEPred=-1.62D-12 R= 1.40D+01 Trust test= 1.40D+01 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00107 0.00241 0.00309 0.00470 0.00567 Eigenvalues --- 0.00688 0.00955 0.01218 0.01412 0.01455 Eigenvalues --- 0.01747 0.01841 0.01926 0.01999 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02125 0.02130 Eigenvalues --- 0.02140 0.02150 0.02162 0.02185 0.02193 Eigenvalues --- 0.02203 0.02228 0.02234 0.02255 0.02385 Eigenvalues --- 0.02444 0.02546 0.02702 0.02872 0.03811 Eigenvalues --- 0.04743 0.04872 0.05194 0.05529 0.05610 Eigenvalues --- 0.05623 0.05820 0.05935 0.06409 0.07177 Eigenvalues --- 0.07793 0.08086 0.08274 0.09415 0.12319 Eigenvalues --- 0.14123 0.15129 0.15323 0.15972 0.15994 Eigenvalues --- 0.16001 0.16005 0.16007 0.16010 0.16011 Eigenvalues --- 0.16014 0.16095 0.16112 0.16441 0.17378 Eigenvalues --- 0.18052 0.18686 0.19863 0.20852 0.21954 Eigenvalues --- 0.22434 0.22712 0.23048 0.23947 0.24100 Eigenvalues --- 0.24176 0.24456 0.24791 0.24949 0.25009 Eigenvalues --- 0.25174 0.25674 0.25765 0.26037 0.26519 Eigenvalues --- 0.27113 0.27319 0.28128 0.29121 0.30819 Eigenvalues --- 0.31686 0.31887 0.33083 0.34194 0.34427 Eigenvalues --- 0.34539 0.34656 0.34709 0.34838 0.35186 Eigenvalues --- 0.35281 0.35435 0.35493 0.35528 0.35551 Eigenvalues --- 0.35636 0.35698 0.35745 0.35988 0.36130 Eigenvalues --- 0.36136 0.40488 0.40991 0.41498 0.41955 Eigenvalues --- 0.42420 0.42885 0.43987 0.44485 0.45427 Eigenvalues --- 0.45655 0.46161 0.46635 0.46944 0.47135 Eigenvalues --- 0.47224 0.48029 0.49153 0.49452 0.50962 Eigenvalues --- 0.51574 0.53054 0.53516 0.54781 0.59470 Eigenvalues --- 0.62542 0.63837 1.25446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.19364917D-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= 1.06674483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 -0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 0.00001 0.00001 3.13392 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 -0.00000 0.00000 0.00000 0.00000 -0.70597 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 -0.00000 0.00000 0.00000 0.00000 -0.99645 D11 1.09108 0.00000 0.00000 0.00000 0.00000 1.09108 D12 -3.13304 -0.00000 0.00000 0.00000 0.00000 -3.13304 D13 2.11698 -0.00000 0.00000 0.00000 0.00000 2.11698 D14 -2.07868 0.00000 0.00000 0.00000 0.00000 -2.07868 D15 -0.01962 0.00000 0.00000 0.00000 0.00000 -0.01961 D16 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D17 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D18 -3.12030 0.00000 0.00000 -0.00000 -0.00000 -3.12030 D19 0.02749 -0.00000 0.00000 -0.00000 -0.00000 0.02749 D20 -0.00675 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D21 -3.11495 -0.00000 0.00000 -0.00000 -0.00000 -3.11496 D22 0.00372 0.00000 0.00000 0.00000 0.00000 0.00373 D23 -3.13380 0.00000 0.00000 -0.00000 -0.00000 -3.13380 D24 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D25 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D26 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D27 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D28 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D29 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D30 -0.90671 -0.00000 0.00000 0.00000 0.00000 -0.90671 D31 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D32 -2.97089 -0.00000 0.00000 0.00000 0.00000 -2.97088 D33 -2.97440 -0.00000 0.00000 0.00000 0.00000 -2.97440 D34 -0.80319 0.00000 0.00000 0.00000 0.00000 -0.80319 D35 1.24461 -0.00000 0.00000 0.00000 0.00000 1.24461 D36 1.18753 0.00000 0.00000 0.00000 0.00000 1.18753 D37 -2.92445 0.00000 0.00000 0.00000 0.00000 -2.92445 D38 -0.87665 -0.00000 0.00000 0.00000 0.00000 -0.87665 D39 1.15717 0.00000 0.00000 -0.00000 -0.00000 1.15717 D40 -0.92873 -0.00000 0.00000 -0.00000 -0.00000 -0.92874 D41 -3.02844 -0.00000 0.00000 -0.00000 -0.00000 -3.02844 D42 -3.07933 -0.00000 0.00000 0.00000 0.00000 -3.07933 D43 1.11795 -0.00000 0.00000 -0.00000 -0.00000 1.11795 D44 -0.98175 -0.00000 0.00000 0.00000 0.00000 -0.98175 D45 -0.97061 0.00000 0.00000 0.00000 0.00000 -0.97061 D46 -3.05652 0.00000 0.00000 -0.00000 -0.00000 -3.05652 D47 1.12697 0.00000 0.00000 -0.00000 -0.00000 1.12697 D48 -3.09135 0.00000 0.00000 -0.00000 -0.00000 -3.09135 D49 0.05740 -0.00000 0.00000 -0.00000 -0.00000 0.05740 D50 1.13564 -0.00000 0.00000 -0.00000 -0.00000 1.13564 D51 -1.99880 -0.00000 0.00000 -0.00000 -0.00000 -1.99880 D52 -0.97974 0.00000 0.00000 -0.00000 -0.00000 -0.97974 D53 2.16900 0.00000 0.00000 -0.00000 -0.00000 2.16900 D54 1.12591 -0.00000 0.00000 0.00000 0.00000 1.12591 D55 -0.97779 -0.00000 0.00000 0.00000 0.00000 -0.97778 D56 -3.06642 -0.00000 0.00000 0.00000 0.00000 -3.06642 D57 -1.07871 0.00000 0.00000 -0.00000 -0.00000 -1.07871 D58 3.10078 0.00000 0.00000 -0.00000 -0.00000 3.10078 D59 1.01215 0.00000 0.00000 0.00000 0.00000 1.01215 D60 -3.12149 0.00000 0.00000 0.00000 0.00000 -3.12148 D61 1.05801 0.00000 0.00000 0.00000 0.00000 1.05801 D62 -1.03062 0.00000 0.00000 0.00000 0.00000 -1.03062 D63 1.96625 -0.00000 0.00000 0.00000 0.00000 1.96625 D64 -1.21101 -0.00000 0.00000 0.00000 0.00000 -1.21101 D65 -2.13186 -0.00000 0.00000 0.00000 0.00000 -2.13186 D66 0.97406 -0.00000 0.00000 0.00000 0.00000 0.97407 D67 -0.07107 -0.00000 0.00000 0.00000 0.00000 -0.07107 D68 3.03486 0.00000 0.00000 0.00000 0.00000 3.03486 D69 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D70 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D71 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D74 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D75 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00426 D76 -3.12930 -0.00000 0.00000 -0.00000 -0.00000 -3.12930 D77 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D78 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D79 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D80 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D81 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D82 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D83 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00825 0.00000 0.00000 0.00000 0.00000 -0.00825 D85 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D86 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13631 D87 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D88 0.00085 -0.00000 0.00000 -0.00001 -0.00001 0.00084 D89 -3.05552 -0.00000 0.00000 -0.00007 -0.00007 -3.05559 D90 0.08706 -0.00000 0.00000 -0.00007 -0.00007 0.08699 D91 0.09069 -0.00000 0.00000 -0.00007 -0.00007 0.09062 D92 -3.04992 -0.00000 0.00000 -0.00007 -0.00007 -3.05000 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 -0.00001 -0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13735 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.260591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801165 2.573656 2 9 0 -3.571806 -1.088441 1.762071 3 9 0 -7.055758 -1.114342 -1.388146 4 8 0 -0.881494 0.248947 -1.298832 5 7 0 -2.097694 2.061155 0.693440 6 7 0 1.545450 -1.031313 0.247026 7 7 0 -1.780921 2.763224 -0.430080 8 7 0 -3.429267 3.811259 0.714048 9 7 0 8.644193 1.043168 -1.642079 10 6 0 -1.567085 -0.226785 -0.158143 11 6 0 -0.895876 -1.588492 0.252265 12 6 0 -1.417772 0.807709 0.993753 13 6 0 -3.056457 -0.467851 -0.479200 14 6 0 -0.813846 -2.555113 -0.943468 15 6 0 0.473756 -1.417745 0.869456 16 6 0 -3.985248 -0.883654 0.479315 17 6 0 -3.549060 -0.283550 -1.777165 18 6 0 2.657253 -1.002424 1.071292 19 6 0 -5.327665 -1.107729 0.209038 20 6 0 -4.888882 -0.495657 -2.100924 21 6 0 -3.082334 2.703236 1.354414 22 6 0 2.414599 -1.387453 2.368530 23 6 0 -5.757332 -0.904307 -1.097020 24 6 0 3.950184 -0.573004 0.507600 25 6 0 -2.610169 3.797929 -0.369583 26 6 0 5.138480 -0.616753 1.258723 27 6 0 4.007951 -0.103789 -0.816679 28 6 0 6.344627 -0.202467 0.711617 29 6 0 5.210090 0.312352 -1.373815 30 6 0 6.390329 0.267277 -0.612928 31 6 0 7.633471 0.695266 -1.181393 32 1 0 -1.542249 -2.027673 1.017387 33 1 0 -0.355612 1.018403 1.134294 34 1 0 -1.835894 0.425646 1.924259 35 1 0 -0.157223 -2.147928 -1.712968 36 1 0 -1.803881 -2.721137 -1.375122 37 1 0 -0.415029 -3.519412 -0.617090 38 1 0 -1.049492 1.210164 -1.366276 39 1 0 -2.849506 0.027245 -2.543515 40 1 0 -6.008121 -1.427823 0.988356 41 1 0 -5.258941 -0.349794 -3.109117 42 1 0 -3.501918 2.336890 2.280684 43 1 0 3.102665 -1.446933 3.198612 44 1 0 -2.616099 4.564917 -1.131384 45 1 0 5.127357 -0.983247 2.279648 46 1 0 3.094407 -0.070089 -1.398087 47 1 0 7.254696 -0.241828 1.300166 48 1 0 5.242826 0.673923 -2.395858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782199 4.697069 0.000000 4 O 4.676225 4.289000 6.323612 0.000000 5 N 5.154888 3.637984 6.244932 2.955061 0.000000 6 N 2.575968 5.337129 8.755654 3.149413 4.799494 7 N 6.022560 4.779971 6.616443 2.808075 1.362184 8 N 7.241515 5.012557 6.467782 4.820051 2.199176 9 N 9.388879 12.859341 15.849537 9.564901 11.039886 10 C 3.913957 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742962 2.970784 6.415186 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421451 2.827298 5.063365 15 C 1.768805 4.155933 7.866537 3.052219 4.329674 16 C 5.260095 1.363208 3.601203 3.752051 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267835 10.020177 4.439161 5.669022 19 C 6.559977 2.344210 2.353157 4.886991 4.550734 20 C 7.441397 4.124174 2.363510 4.154148 4.704942 21 C 6.039659 3.844812 6.154968 4.231660 1.348581 22 C 1.725638 6.024471 10.191902 5.195342 5.921116 23 C 7.526502 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643279 11.181130 5.223401 6.599255 25 C 7.163517 5.417131 6.703069 4.055502 2.099770 26 C 4.730119 8.737559 12.488112 6.597773 7.736468 27 C 4.997737 8.066735 11.124453 4.925806 6.651793 28 C 6.107512 10.011197 13.594516 7.514154 8.740544 29 C 6.318624 9.429619 12.348551 6.092376 7.793303 30 C 6.798877 10.330669 13.539095 7.304123 8.773319 31 C 8.227313 11.721938 14.801719 8.527462 10.003810 32 H 2.781432 2.357078 6.084370 3.314283 4.139079 33 H 3.353848 3.895741 7.470158 2.605516 2.077627 34 H 3.475204 2.309146 6.371073 3.366068 2.063575 35 H 4.395667 4.985759 6.983094 2.537930 5.222318 36 H 4.792827 3.953889 5.492192 3.110952 5.218773 37 H 3.807223 4.640612 7.104800 3.857835 5.974242 38 H 5.275999 4.629494 6.440422 0.978115 2.462792 39 H 6.519095 4.506057 4.508953 2.339115 3.896138 40 H 6.953441 2.578651 2.616023 5.858762 5.248940 41 H 8.398245 5.207735 2.602850 4.774690 5.501418 42 H 5.941737 3.465073 6.164503 4.902965 2.137105 43 H 2.458085 6.836720 11.150898 6.243119 6.754724 44 H 8.099240 6.422298 7.213216 4.654513 3.141266 45 H 4.460954 8.715182 12.723922 7.101416 7.999113 46 H 4.925316 7.447284 10.203746 3.989916 5.989541 47 H 6.807331 10.869373 14.586892 8.555305 9.650858 48 H 7.140771 9.904143 12.468703 6.236294 8.084022 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633108 10.635344 12.608810 0.000000 10 C 3.240263 3.009955 4.531472 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566552 2.446062 3.625694 10.404144 1.555421 13 C 4.692808 3.474082 4.457982 11.854985 1.542537 14 C 3.050496 5.429872 7.079441 10.143481 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733542 12.950511 2.585603 17 C 5.532679 3.771444 4.794576 12.265963 2.559821 18 C 1.384325 6.010958 7.768198 6.884059 4.467456 19 C 6.873645 5.288870 5.296734 14.257132 3.879799 20 C 6.870256 4.803274 5.348277 13.628009 3.857593 21 C 6.048930 2.209455 1.325951 12.216638 3.628888 22 C 2.320136 6.531671 7.994666 7.797483 4.856442 23 C 7.426522 5.450453 5.562052 14.542823 4.347264 24 C 2.461847 6.697405 8.586075 5.409885 5.568064 25 C 6.400856 1.327376 1.358438 11.656270 4.163058 26 C 3.755696 7.883807 9.659723 4.843554 6.864705 27 C 2.838253 6.471496 8.543005 4.846807 5.615143 28 C 4.892334 8.724869 10.565937 3.518450 7.959414 29 C 4.226364 7.468042 9.551964 3.521238 6.906420 30 C 5.089077 8.545906 10.523551 2.596356 7.985697 31 C 6.487330 9.668076 11.648445 1.163970 9.303088 32 H 3.334678 5.010472 6.143776 10.966605 2.150741 33 H 2.933022 2.742840 4.174207 9.418352 2.165306 34 H 4.045903 3.318163 3.932661 11.087485 2.198709 35 H 2.826217 5.329317 7.218628 9.362321 2.845344 36 H 4.087162 5.565236 7.048313 11.108714 2.785481 37 H 3.283414 6.432118 8.037182 10.194961 3.518417 38 H 3.789550 1.955364 4.093504 9.699046 1.947386 39 H 5.312561 3.618572 5.026589 11.573669 2.720136 40 H 7.600212 6.119318 5.845829 15.090238 4.741282 41 H 7.617605 5.381890 5.939584 14.049544 4.727916 42 H 6.399725 3.239110 2.152532 12.829256 4.032851 43 H 3.362963 7.398800 8.745729 7.767974 5.879041 44 H 7.108889 2.106050 2.152872 11.809222 5.000804 45 H 4.118728 8.312820 9.932482 5.643974 7.164538 46 H 2.455528 5.721322 7.879359 5.665598 4.826130 47 H 5.859000 9.678144 11.441945 3.498388 8.941516 48 H 4.854200 7.586995 9.732399 3.503402 7.224509 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098631 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507791 17 C 3.586202 3.662134 1.400478 3.651910 4.947126 18 C 3.693103 4.459644 5.944433 4.303328 2.231791 19 C 4.457999 4.424018 2.457947 4.878293 5.847114 20 C 4.761920 4.829533 2.447150 4.710306 6.199297 21 C 4.941079 2.548306 3.663141 6.170619 5.464746 22 C 3.934239 4.625561 6.235999 4.770285 2.452552 23 C 5.091408 5.112154 2.804804 5.214096 6.554168 24 C 4.957894 5.563962 7.076570 5.360069 3.595842 25 C 5.686742 3.495985 4.290462 6.627011 6.184583 26 C 6.194407 6.714443 8.378516 6.636043 4.748975 27 C 5.233976 5.791974 7.081828 5.410619 4.130383 28 C 7.386268 7.832937 9.479919 7.714791 5.997411 29 C 6.598497 7.055446 8.351339 6.685460 5.518909 30 C 7.568435 7.989990 9.476289 7.744371 6.327921 31 C 8.945428 9.309614 10.775921 9.054211 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111438 33 H 2.804597 1.091937 3.479493 4.158977 2.587046 34 H 2.781358 1.089330 2.839846 4.260676 3.137703 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729272 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771563 39 H 3.774078 3.895030 2.132920 3.656861 4.977996 40 H 5.167465 5.105774 3.433306 5.655370 6.482975 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129773 2.887603 3.960046 6.446129 5.647551 43 H 4.968836 5.511730 7.240144 5.807233 3.512404 44 H 6.537438 4.479822 5.093919 7.346990 7.024444 45 H 6.384037 6.906502 8.651687 6.939534 4.881949 46 H 4.577288 5.181814 6.231829 4.653651 3.718298 47 H 8.327270 8.741117 10.465998 8.688300 6.895610 48 H 7.057955 7.474686 8.593912 7.015653 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352644 6.837758 4.569119 5.043401 22 C 6.691860 7.346470 1.374757 8.042655 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844909 1.474388 9.298040 9.216261 25 C 4.952644 4.418289 7.270849 5.637825 5.159937 26 C 9.160847 9.208745 2.518006 10.530103 10.575910 27 C 8.135049 7.619926 2.489249 9.445301 8.997582 28 C 10.354917 10.202238 3.790254 11.718126 11.583958 29 C 9.456150 8.788658 3.771493 10.750179 10.157303 30 C 10.496201 10.022490 4.287725 11.826988 11.402491 31 C 11.842532 11.241086 5.720094 13.159602 12.612420 32 H 2.750736 3.857302 4.323177 3.978580 4.823991 33 H 4.149828 4.513290 3.628370 5.486150 5.771442 34 H 2.902042 4.139860 4.791170 4.181588 5.135331 35 H 4.588929 3.870993 4.121354 5.613340 5.026838 36 H 3.402006 3.024751 5.370348 4.186848 3.872567 37 H 4.571192 4.651744 4.315644 5.534681 5.600019 38 H 4.050795 2.940723 4.957544 5.114392 4.265025 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830639 7.109785 4.414801 5.398655 43 H 7.612514 8.387924 2.218439 8.951149 9.636121 44 H 5.844300 4.979466 7.978428 6.428704 5.631603 45 H 9.289278 9.603516 2.749892 10.658818 10.943134 46 H 7.369399 6.657697 2.675478 8.636599 8.025459 47 H 11.288139 11.233560 4.665551 12.659232 12.613419 48 H 9.790302 8.865484 4.638583 11.031548 10.203255 21 22 23 24 25 21 C 0.000000 22 C 6.926647 0.000000 23 C 5.116592 8.889541 0.000000 24 C 7.804303 2.546450 9.844818 0.000000 25 C 2.096058 7.722289 5.704807 7.931755 0.000000 26 C 8.866412 3.040588 11.151275 1.406466 9.065448 27 C 7.928756 3.785778 9.802050 1.406135 7.695636 28 C 9.885540 4.426587 12.256475 2.431518 9.867145 29 C 9.051180 4.970840 11.038172 2.431243 8.620568 30 C 9.976756 5.237714 12.213625 2.813532 9.671282 31 C 11.193334 6.646525 13.486265 4.245917 10.733952 32 H 4.986678 4.229907 4.847639 5.704626 6.082909 33 H 3.212807 3.871118 6.152573 4.633056 3.882066 34 H 2.658148 4.642348 5.125874 6.040110 4.151326 35 H 6.441964 4.883771 5.769507 4.927688 6.570757 36 H 6.205533 5.795621 4.359815 6.424048 6.645257 37 H 7.051432 4.633138 5.967354 5.385288 7.643519 38 H 3.709968 5.718070 5.167905 5.629198 3.182081 39 H 4.733813 7.337599 3.378697 7.476991 4.359051 40 H 5.075419 8.535146 2.164661 10.006482 6.379542 41 H 5.829384 9.484966 2.145790 9.896386 5.632464 42 H 1.080850 6.991683 5.196262 8.194214 3.154959 43 H 7.673277 1.079819 9.861362 2.953571 8.536807 44 H 3.140449 8.543303 6.307213 8.497092 1.081039 45 H 9.046836 2.744146 11.396692 2.166607 9.473509 46 H 7.308880 4.047837 8.896058 2.148702 6.968614 47 H 10.748513 5.087278 13.247576 3.414328 10.789961 48 H 9.353659 5.911643 11.188444 3.414062 8.691073 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832355 6.153848 8.101092 7.535758 8.417274 33 H 5.733608 4.909816 6.823664 6.145418 7.008901 34 H 7.083179 6.476386 8.293730 7.780490 8.610060 35 H 6.262581 4.725518 7.206767 5.914056 7.064966 36 H 7.717639 6.398419 8.780454 7.641849 8.755378 37 H 6.541067 5.591875 7.645949 6.848139 7.787934 38 H 6.965576 5.254167 7.809365 6.323646 7.537076 39 H 8.870156 7.072754 9.756062 8.149023 9.442422 40 H 11.179339 10.263183 12.416460 11.595530 12.615824 41 H 11.280765 9.549403 12.217304 10.632513 11.929679 42 H 9.188301 8.482258 10.289061 9.661947 10.512508 43 H 2.932048 4.329681 4.271318 5.333237 5.317432 44 H 9.627866 8.110111 10.315970 8.910237 9.992710 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820532 0.000000 33 H 8.324198 3.271140 0.000000 34 H 9.969285 2.631999 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038573 2.504685 4.730625 4.559516 1.776004 37 H 9.102762 2.483430 4.864426 4.903141 1.774367 38 H 8.700181 4.050710 2.602132 3.472970 3.491865 39 H 10.592187 4.314121 4.552821 4.598602 3.559434 40 H 13.975276 4.506071 6.160858 4.660336 6.484497 41 H 13.077559 5.801476 6.627302 6.136239 5.586595 42 H 11.776154 4.948296 3.598869 2.560377 6.873852 43 H 6.655949 5.164322 4.722179 5.433221 5.936488 44 H 10.955838 7.016596 4.777118 5.203772 7.172629 45 H 4.590950 6.867879 5.948226 7.113237 6.724898 46 H 4.608234 5.582583 4.415926 5.965870 3.871649 47 H 2.679506 8.980838 7.715730 9.136402 8.224886 48 H 2.681522 8.061396 6.627454 8.296586 6.131045 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454636 0.000000 40 H 4.993428 6.183436 6.090260 4.956631 0.000000 41 H 4.535135 6.302394 4.815643 2.503486 4.302640 42 H 6.467758 7.226497 4.536984 5.388228 4.703640 43 H 6.827653 5.588285 6.718540 8.400808 9.375074 44 H 7.335237 8.394378 3.709960 4.758052 7.205001 45 H 8.026187 6.748426 7.500486 9.376265 11.218910 46 H 5.569723 4.982361 4.337276 6.054055 9.507606 47 H 9.765345 8.558219 8.841818 10.813935 13.319389 48 H 7.888246 7.263566 6.398505 8.119472 11.935411 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531269 7.666839 0.000000 44 H 5.920340 4.170250 9.359245 0.000000 45 H 11.718159 9.245956 2.271316 10.118220 0.000000 46 H 8.531371 7.927068 4.798480 7.359640 4.300288 47 H 13.268179 11.104772 4.721836 11.244992 2.456555 48 H 10.575626 10.055151 6.354243 8.860104 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564599408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2445. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2445. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2459 944. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000224 -0.000000748 -0.000000538 2 9 0.000000135 -0.000000860 -0.000000183 3 9 -0.000000022 -0.000000101 -0.000000140 4 8 -0.000000086 0.000000387 0.000000169 5 7 -0.000000134 -0.000000315 0.000000783 6 7 0.000000027 0.000000009 -0.000000294 7 7 -0.000000325 -0.000000063 0.000000998 8 7 -0.000000302 -0.000000489 0.000001347 9 7 -0.000000185 0.000001193 0.000000136 10 6 -0.000000021 -0.000000071 0.000000041 11 6 0.000000174 -0.000000187 -0.000000509 12 6 -0.000000035 -0.000000406 0.000000295 13 6 -0.000000001 -0.000000086 -0.000000015 14 6 0.000000127 0.000000299 -0.000000749 15 6 0.000000118 -0.000000220 -0.000000529 16 6 0.000000172 -0.000000434 -0.000000200 17 6 -0.000000037 0.000000308 0.000000052 18 6 0.000000188 -0.000000138 -0.000000326 19 6 -0.000000036 -0.000000488 -0.000000233 20 6 -0.000000021 0.000000310 0.000000004 21 6 -0.000000127 -0.000000772 0.000000999 22 6 0.000000139 -0.000000590 -0.000000534 23 6 0.000000113 -0.000000085 -0.000000018 24 6 0.000000022 0.000000118 -0.000000314 25 6 -0.000000203 -0.000000052 0.000001320 26 6 0.000000055 -0.000000006 -0.000000354 27 6 -0.000000041 0.000000562 -0.000000050 28 6 0.000000005 0.000000236 -0.000000242 29 6 -0.000000114 0.000000863 -0.000000017 30 6 -0.000000071 0.000000673 -0.000000024 31 6 0.000000065 0.000001019 -0.000000051 32 1 0.000000179 -0.000000484 -0.000000575 33 1 -0.000000068 -0.000000384 0.000000372 34 1 0.000000016 -0.000000774 0.000000233 35 1 0.000000112 0.000000543 -0.000000666 36 1 0.000000152 0.000000307 -0.000000816 37 1 0.000000258 0.000000154 -0.000001111 38 1 -0.000000110 0.000000338 0.000000473 39 1 -0.000000097 0.000000599 0.000000129 40 1 0.000000147 -0.000000785 -0.000000242 41 1 -0.000000070 0.000000605 0.000000083 42 1 -0.000000143 -0.000001018 0.000000922 43 1 0.000000209 -0.000000796 -0.000000540 44 1 -0.000000411 0.000000182 0.000001600 45 1 0.000000134 -0.000000390 -0.000000428 46 1 -0.000000053 0.000000713 -0.000000085 47 1 0.000000066 0.000000119 -0.000000265 48 1 -0.000000124 0.000001204 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001600 RMS 0.000000466 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 0.000000034 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 68 DE= -3.64D-12 DEPred=-1.26D-11 R= 2.89D-01 Trust test= 2.89D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00119 0.00241 0.00300 0.00458 0.00573 Eigenvalues --- 0.00686 0.00956 0.01223 0.01413 0.01453 Eigenvalues --- 0.01748 0.01839 0.01928 0.01999 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02125 0.02130 Eigenvalues --- 0.02140 0.02150 0.02162 0.02185 0.02193 Eigenvalues --- 0.02203 0.02228 0.02234 0.02254 0.02389 Eigenvalues --- 0.02444 0.02567 0.02708 0.02869 0.03811 Eigenvalues --- 0.04733 0.04871 0.05193 0.05528 0.05610 Eigenvalues --- 0.05624 0.05822 0.05935 0.06405 0.07195 Eigenvalues --- 0.07787 0.08083 0.08264 0.09415 0.12302 Eigenvalues --- 0.14150 0.15145 0.15307 0.15970 0.15996 Eigenvalues --- 0.16001 0.16005 0.16007 0.16010 0.16012 Eigenvalues --- 0.16014 0.16099 0.16111 0.16430 0.17376 Eigenvalues --- 0.18030 0.18668 0.20063 0.21044 0.21954 Eigenvalues --- 0.22438 0.22717 0.23026 0.23967 0.24088 Eigenvalues --- 0.24188 0.24451 0.24801 0.24956 0.25012 Eigenvalues --- 0.25181 0.25684 0.25764 0.26057 0.26500 Eigenvalues --- 0.27089 0.27305 0.28140 0.29106 0.30826 Eigenvalues --- 0.31686 0.31885 0.33155 0.34219 0.34427 Eigenvalues --- 0.34538 0.34656 0.34708 0.34843 0.35189 Eigenvalues --- 0.35282 0.35435 0.35496 0.35529 0.35552 Eigenvalues --- 0.35634 0.35695 0.35746 0.35989 0.36134 Eigenvalues --- 0.36148 0.40568 0.40994 0.41508 0.41958 Eigenvalues --- 0.42360 0.42865 0.44000 0.44498 0.45405 Eigenvalues --- 0.45657 0.46153 0.46597 0.46935 0.47143 Eigenvalues --- 0.47215 0.48014 0.49149 0.49432 0.50932 Eigenvalues --- 0.51575 0.52997 0.53529 0.54789 0.59497 Eigenvalues --- 0.62430 0.63883 1.25451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.15774582D-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: 0.44253 0.55747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 -0.00000 0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 -0.00000 0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 0.00000 2.64652 R26 2.06065 0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 -0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 -0.00000 0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 -0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 -0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 -0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 -0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 0.00000 0.00000 -0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 -0.00000 0.00000 2.70682 A1 1.55581 0.00000 -0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 -0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 -0.00000 0.00000 0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 -0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 -0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 -0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 -0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 -0.00000 -0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 -0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 -0.00000 -0.00000 0.00000 0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 -0.00000 0.00000 1.87042 A21 1.95483 -0.00000 -0.00000 0.00000 -0.00000 1.95483 A22 1.89063 0.00000 -0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 0.00000 0.00000 -0.00000 0.00000 1.87405 A24 1.89339 0.00000 -0.00000 0.00000 0.00000 1.89339 A25 1.94172 0.00000 0.00000 -0.00000 0.00000 1.94172 A26 1.90827 -0.00000 -0.00000 0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 -0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 -0.00000 0.00000 -0.00000 2.02741 A30 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 0.00000 1.90027 A34 1.89688 -0.00000 -0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 0.00000 2.10745 A38 2.19657 0.00000 -0.00000 0.00000 -0.00000 2.19657 A39 2.08102 0.00000 -0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 -0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 A44 2.09423 -0.00000 -0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 0.00000 2.07456 A47 2.21070 0.00000 -0.00000 0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 -0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 -0.00000 0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 -0.00000 -0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 -0.00000 0.00000 0.00000 2.14372 A56 2.20874 0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 0.00000 -0.00000 0.00000 -0.00000 1.92771 A58 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 -0.00000 -0.00000 -0.00000 2.25021 A60 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 -0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 -0.00000 0.00000 0.00000 2.12819 A63 2.12664 0.00000 -0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 0.00000 -0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 0.00000 -0.00000 0.00000 2.06989 A66 2.00501 -0.00000 -0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 -0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 -0.00000 0.00000 -0.00000 2.11122 A70 2.09956 -0.00000 -0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 -0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 0.00000 2.10052 A75 2.09366 0.00000 -0.00000 0.00000 -0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 0.00000 2.09968 A77 2.08984 -0.00000 -0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09471 A79 2.09907 0.00000 0.00000 -0.00000 0.00000 2.09907 A80 2.08940 -0.00000 -0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 -0.00000 0.00000 2.08698 A82 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 0.00000 -0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 0.00000 -0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 -0.00000 -0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 -0.00000 -0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 -0.00000 0.00000 -0.00000 -0.00389 D4 3.13392 0.00000 -0.00000 0.00000 -0.00000 3.13391 D5 -2.78352 -0.00000 -0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 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 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.360126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801151 2.573665 2 9 0 -3.571808 -1.088437 1.762074 3 9 0 -7.055756 -1.114351 -1.388148 4 8 0 -0.881493 0.248944 -1.298830 5 7 0 -2.097697 2.061157 0.693433 6 7 0 1.545451 -1.031312 0.247030 7 7 0 -1.780921 2.763223 -0.430088 8 7 0 -3.429270 3.811261 0.714032 9 7 0 8.644192 1.043170 -1.642080 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252271 12 6 0 -1.417775 0.807713 0.993752 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813845 -2.555115 -0.943458 15 6 0 0.473757 -1.417740 0.869462 16 6 0 -3.985248 -0.883654 0.479317 17 6 0 -3.549058 -0.283557 -1.777165 18 6 0 2.657254 -1.002421 1.071295 19 6 0 -5.327664 -1.107732 0.209039 20 6 0 -4.888879 -0.495666 -2.100925 21 6 0 -3.082339 2.703240 1.354403 22 6 0 2.414600 -1.387443 2.368535 23 6 0 -5.757331 -0.904314 -1.097021 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610170 3.797928 -0.369596 26 6 0 5.138488 -0.616795 1.258709 27 6 0 4.007944 -0.103749 -0.816664 28 6 0 6.344636 -0.202509 0.711602 29 6 0 5.210082 0.312392 -1.373801 30 6 0 6.390329 0.267277 -0.612928 31 6 0 7.633470 0.695266 -1.181394 32 1 0 -1.542248 -2.027670 1.017395 33 1 0 -0.355615 1.018408 1.134294 34 1 0 -1.835898 0.425653 1.924258 35 1 0 -0.157222 -2.147932 -1.712960 36 1 0 -1.803880 -2.721141 -1.375112 37 1 0 -0.415027 -3.519412 -0.617078 38 1 0 -1.049491 1.210161 -1.366277 39 1 0 -2.849504 0.027237 -2.543516 40 1 0 -6.008121 -1.427824 0.988357 41 1 0 -5.258938 -0.349806 -3.109119 42 1 0 -3.501925 2.336897 2.280673 43 1 0 3.102666 -1.446914 3.198618 44 1 0 -2.616098 4.564914 -1.131400 45 1 0 5.127372 -0.983326 2.279621 46 1 0 3.094394 -0.070018 -1.398061 47 1 0 7.254711 -0.241903 1.300139 48 1 0 5.242812 0.673995 -2.395833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.289000 6.323613 0.000000 5 N 5.154887 3.637986 6.244932 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799497 7 N 6.022557 4.779972 6.616445 2.808074 1.362184 8 N 7.241515 5.012559 6.467783 4.820050 2.199176 9 N 9.388879 12.859342 15.849535 9.564899 11.039887 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742961 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504370 17 C 6.303253 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267838 10.020178 4.439160 5.669025 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039659 3.844814 6.154968 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195341 5.921118 23 C 7.526503 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643281 11.181130 5.223400 6.599259 25 C 7.163515 5.417133 6.703072 4.055501 2.099770 26 C 4.730119 8.737567 12.488115 6.597779 7.736494 27 C 4.997736 8.066730 11.124449 4.925796 6.651771 28 C 6.107512 10.011205 13.594518 7.514159 8.740566 29 C 6.318623 9.429615 12.348547 6.092367 7.793284 30 C 6.798876 10.330671 13.539094 7.304122 8.773321 31 C 8.227312 11.721939 14.801717 8.527461 10.003812 32 H 2.781433 2.357078 6.084371 3.314283 4.139080 33 H 3.353845 3.895741 7.470158 2.605516 2.077626 34 H 3.475205 2.309146 6.371072 3.366068 2.063575 35 H 4.395668 4.985758 6.983091 2.537930 5.222317 36 H 4.792828 3.953888 5.492190 3.110953 5.218773 37 H 3.807225 4.640611 7.104799 3.857835 5.974242 38 H 5.275996 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248942 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941739 3.465075 6.164501 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243117 6.754724 44 H 8.099238 6.422301 7.213219 4.654512 3.141266 45 H 4.460954 8.715196 12.723927 7.101427 7.999155 46 H 4.925315 7.447273 10.203738 3.989895 5.989496 47 H 6.807331 10.869385 14.586896 8.555314 9.650892 48 H 7.140770 9.904134 12.468696 6.236280 8.083987 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635342 12.608810 0.000000 10 C 3.240263 3.009955 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566555 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474083 4.457982 11.854985 1.542537 14 C 3.050494 5.429872 7.079440 10.143481 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950511 2.585603 17 C 5.532678 3.771444 4.794575 12.265962 2.559821 18 C 1.384325 6.010959 7.768201 6.884059 4.467456 19 C 6.873645 5.288871 5.296736 14.257132 3.879799 20 C 6.870256 4.803275 5.348276 13.628007 3.857593 21 C 6.048933 2.209455 1.325951 12.216639 3.628888 22 C 2.320137 6.531671 7.994668 7.797482 4.856443 23 C 7.426521 5.450455 5.562052 14.542821 4.347263 24 C 2.461847 6.697406 8.586079 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656268 4.163058 26 C 3.755694 7.883831 9.659754 4.843554 6.864713 27 C 2.838255 6.471470 8.542979 4.846807 5.615135 28 C 4.892333 8.724890 10.565964 3.518451 7.959420 29 C 4.226365 7.468019 9.551939 3.521238 6.906413 30 C 5.089077 8.545906 10.523553 2.596356 7.985698 31 C 6.487330 9.668075 11.648446 1.163970 9.303088 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933026 2.742839 4.174207 9.418355 2.165306 34 H 4.045907 3.318163 3.932662 11.087488 2.198709 35 H 2.826215 5.329315 7.218626 9.362321 2.845344 36 H 4.087161 5.565236 7.048312 11.108714 2.785481 37 H 3.283412 6.432118 8.037182 10.194961 3.518417 38 H 3.789549 1.955363 4.093502 9.699044 1.947386 39 H 5.312560 3.618572 5.026588 11.573666 2.720136 40 H 7.600213 6.119320 5.845831 15.090238 4.741281 41 H 7.617604 5.381891 5.939583 14.049541 4.727916 42 H 6.399730 3.239110 2.152532 12.829259 4.032850 43 H 3.362963 7.398797 8.745729 7.767972 5.879041 44 H 7.108889 2.106050 2.152872 11.809218 5.000804 45 H 4.118724 8.312862 9.932535 5.643974 7.164551 46 H 2.455531 5.721270 7.879306 5.665598 4.826113 47 H 5.858998 9.678178 11.441989 3.498388 8.941527 48 H 4.854202 7.586953 9.732353 3.503401 7.224498 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947125 18 C 3.693103 4.459648 5.944433 4.303327 2.231791 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554168 24 C 4.957893 5.563966 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714463 8.378522 6.636030 4.748973 27 C 5.233977 5.791959 7.081822 5.410630 4.130384 28 C 7.386266 7.832955 9.479924 7.714780 5.997410 29 C 6.598499 7.055434 8.351333 6.685469 5.518910 30 C 7.568435 7.989992 9.476289 7.744370 6.327921 31 C 8.945428 9.309616 10.775920 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511730 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384033 6.906535 8.651696 6.939512 4.881946 46 H 4.577292 5.181780 6.231817 4.653676 3.718300 47 H 8.327268 8.741143 10.466006 8.688284 6.895609 48 H 7.057958 7.474663 8.593902 7.015671 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352643 6.837763 4.569120 5.043399 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216260 25 C 4.952646 4.418290 7.270851 5.637827 5.159938 26 C 9.160854 9.208748 2.518006 10.530108 10.575912 27 C 8.135044 7.619920 2.489249 9.445297 8.997577 28 C 10.354923 10.202241 3.790253 11.718131 11.583959 29 C 9.456145 8.788652 3.771493 10.750174 10.157298 30 C 10.496201 10.022489 4.287725 11.826988 11.402489 31 C 11.842532 11.241085 5.720094 13.159602 12.612418 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791175 4.181588 5.135331 35 H 4.588928 3.870991 4.121352 5.613338 5.026836 36 H 3.402004 3.024750 5.370347 4.186846 3.872566 37 H 4.571191 4.651744 4.315641 5.534680 5.600018 38 H 4.050796 2.940724 4.957543 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721618 4.830637 7.109791 4.414801 5.398653 43 H 7.612516 8.387924 2.218439 8.951151 9.636121 44 H 5.844302 4.979467 7.978429 6.428707 5.631605 45 H 9.289289 9.603522 2.749891 10.658826 10.943139 46 H 7.369388 6.657685 2.675478 8.636590 8.025450 47 H 11.288148 11.233565 4.665551 12.659239 12.613422 48 H 9.790294 8.865474 4.638583 11.031540 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804309 2.546449 9.844818 0.000000 25 C 2.096058 7.722289 5.704809 7.931758 0.000000 26 C 8.866442 3.040588 11.151278 1.406466 9.065476 27 C 7.928734 3.785777 9.802045 1.406135 7.695608 28 C 9.885566 4.426587 12.256478 2.431518 9.867170 29 C 9.051160 4.970839 11.038167 2.431243 8.620541 30 C 9.976760 5.237713 12.213624 2.813532 9.671281 31 C 11.193337 6.646524 13.486264 4.245917 10.733950 32 H 4.986679 4.229907 4.847640 5.704626 6.082910 33 H 3.212807 3.871119 6.152573 4.633061 3.882066 34 H 2.658149 4.642352 5.125873 6.040115 4.151326 35 H 6.441963 4.883770 5.769504 4.927685 6.570755 36 H 6.205532 5.795621 4.359813 6.424046 6.645256 37 H 7.051432 4.633138 5.967353 5.385285 7.643518 38 H 3.709967 5.718068 5.167906 5.629197 3.182080 39 H 4.733812 7.337598 3.378697 7.476989 4.359050 40 H 5.075420 8.535148 2.164661 10.006483 6.379545 41 H 5.829383 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991688 5.196261 8.194221 3.154959 43 H 7.673278 1.079819 9.861363 2.953570 8.536804 44 H 3.140449 8.543303 6.307216 8.497094 1.081039 45 H 9.046886 2.744148 11.396697 2.166607 9.473558 46 H 7.308833 4.047835 8.896050 2.148702 6.968558 47 H 10.748554 5.087279 13.247581 3.414328 10.790001 48 H 9.353621 5.911641 11.188436 3.414062 8.691025 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417274 33 H 5.733633 4.909798 6.823685 6.145404 7.008905 34 H 7.083200 6.476373 8.293749 7.780480 8.610065 35 H 6.262567 4.725530 7.206756 5.914067 7.064965 36 H 7.717627 6.398430 8.780444 7.641858 8.755377 37 H 6.541047 5.591892 7.645932 6.848153 7.787933 38 H 6.965587 5.254149 7.809375 6.323631 7.537074 39 H 8.870158 7.072747 9.756064 8.149017 9.442420 40 H 11.179345 10.263178 12.416465 11.595526 12.615825 41 H 11.280766 9.549397 12.217305 10.632508 11.929676 42 H 9.188332 8.482239 10.289088 9.661929 10.512513 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627894 8.110080 10.315994 8.910208 9.992708 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271139 0.000000 34 H 9.969288 2.632000 1.779506 0.000000 35 H 8.310308 3.063919 4.262853 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102762 2.483430 4.864427 4.903142 1.774367 38 H 8.700179 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314122 4.552821 4.598601 3.559433 40 H 13.975276 4.506072 6.160858 4.660336 6.484495 41 H 13.077557 5.801477 6.627302 6.136239 5.586593 42 H 11.776158 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722178 5.433224 5.936488 44 H 10.955835 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867874 5.948266 7.113272 6.724875 46 H 4.608234 5.582587 4.415887 5.965842 3.871678 47 H 2.679506 8.980835 7.715760 9.136429 8.224869 48 H 2.681522 8.061399 6.627428 8.296565 6.131065 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993425 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388226 4.703640 43 H 6.827654 5.588286 6.718536 8.400806 9.375077 44 H 7.335236 8.394377 3.709959 4.758052 7.205005 45 H 8.026165 6.748391 7.500506 9.376269 11.218919 46 H 5.569745 4.982397 4.337240 6.054043 9.507597 47 H 9.765330 8.558193 8.841835 10.813939 13.319397 48 H 7.888263 7.263592 6.398479 8.119463 11.935404 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920342 4.170250 9.359241 0.000000 45 H 11.718161 9.246007 2.271322 10.118268 0.000000 46 H 8.531363 7.927026 4.798476 7.359580 4.300288 47 H 13.268181 11.104813 4.721838 11.245032 2.456555 48 H 10.575618 10.055117 6.354239 8.860051 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564729321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2539 2098. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3431 3160. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000173 -0.000000813 -0.000000531 2 9 0.000000129 -0.000000850 -0.000000217 3 9 0.000000064 -0.000000086 -0.000000114 4 8 -0.000000038 0.000000303 0.000000130 5 7 -0.000000211 -0.000000484 0.000000955 6 7 0.000000070 0.000000014 -0.000000307 7 7 -0.000000100 0.000000077 0.000000751 8 7 -0.000000123 -0.000000695 0.000001369 9 7 -0.000000202 0.000001177 0.000000142 10 6 0.000000027 -0.000000092 -0.000000032 11 6 0.000000130 -0.000000169 -0.000000464 12 6 -0.000000007 -0.000000525 0.000000323 13 6 0.000000036 -0.000000062 0.000000002 14 6 0.000000168 0.000000255 -0.000000775 15 6 0.000000219 -0.000000198 -0.000000503 16 6 0.000000035 -0.000000482 -0.000000085 17 6 -0.000000072 0.000000310 -0.000000009 18 6 0.000000021 -0.000000133 -0.000000480 19 6 0.000000085 -0.000000475 -0.000000182 20 6 -0.000000046 0.000000304 0.000000023 21 6 -0.000000342 -0.000000424 0.000000972 22 6 0.000000196 -0.000000582 -0.000000474 23 6 0.000000012 -0.000000090 -0.000000095 24 6 0.000000072 0.000000131 -0.000000236 25 6 -0.000000493 0.000000021 0.000001487 26 6 0.000000045 -0.000000018 -0.000000313 27 6 -0.000000070 0.000000553 -0.000000111 28 6 0.000000004 0.000000224 -0.000000121 29 6 -0.000000149 0.000000845 -0.000000081 30 6 -0.000000093 0.000000674 -0.000000049 31 6 0.000000142 0.000001056 -0.000000080 32 1 0.000000164 -0.000000456 -0.000000575 33 1 -0.000000009 -0.000000381 0.000000375 34 1 0.000000001 -0.000000773 0.000000244 35 1 0.000000105 0.000000545 -0.000000660 36 1 0.000000152 0.000000308 -0.000000804 37 1 0.000000243 0.000000173 -0.000001103 38 1 -0.000000161 0.000000404 0.000000468 39 1 -0.000000069 0.000000616 0.000000114 40 1 0.000000137 -0.000000784 -0.000000259 41 1 -0.000000071 0.000000609 0.000000076 42 1 -0.000000079 -0.000001024 0.000000858 43 1 0.000000212 -0.000000808 -0.000000511 44 1 -0.000000368 0.000000127 0.000001605 45 1 0.000000137 -0.000000334 -0.000000446 46 1 -0.000000041 0.000000681 -0.000000088 47 1 0.000000081 0.000000150 -0.000000252 48 1 -0.000000118 0.000001184 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001605 RMS 0.000000467 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 0.000000037 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 69 DE= -1.82D-12 DEPred=-1.36D-11 R= 1.34D-01 Trust test= 1.34D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00109 0.00241 0.00315 0.00471 0.00559 Eigenvalues --- 0.00694 0.00956 0.01220 0.01411 0.01454 Eigenvalues --- 0.01748 0.01844 0.01925 0.02000 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02150 0.02162 0.02186 0.02193 Eigenvalues --- 0.02203 0.02228 0.02234 0.02255 0.02384 Eigenvalues --- 0.02444 0.02553 0.02699 0.02873 0.03811 Eigenvalues --- 0.04742 0.04869 0.05195 0.05529 0.05609 Eigenvalues --- 0.05625 0.05818 0.05923 0.06409 0.07176 Eigenvalues --- 0.07789 0.08086 0.08287 0.09416 0.12316 Eigenvalues --- 0.14100 0.15091 0.15317 0.15961 0.15991 Eigenvalues --- 0.16001 0.16005 0.16007 0.16009 0.16011 Eigenvalues --- 0.16016 0.16099 0.16111 0.16433 0.17390 Eigenvalues --- 0.18067 0.18693 0.19824 0.20799 0.21957 Eigenvalues --- 0.22435 0.22712 0.23060 0.23943 0.24114 Eigenvalues --- 0.24176 0.24449 0.24787 0.24933 0.25008 Eigenvalues --- 0.25174 0.25682 0.25765 0.26033 0.26528 Eigenvalues --- 0.27107 0.27332 0.28130 0.29105 0.30819 Eigenvalues --- 0.31702 0.31890 0.33020 0.34266 0.34427 Eigenvalues --- 0.34539 0.34654 0.34708 0.34840 0.35189 Eigenvalues --- 0.35274 0.35435 0.35502 0.35530 0.35554 Eigenvalues --- 0.35636 0.35706 0.35746 0.35986 0.36110 Eigenvalues --- 0.36146 0.40545 0.41007 0.41582 0.41968 Eigenvalues --- 0.42415 0.42870 0.43982 0.44469 0.45392 Eigenvalues --- 0.45670 0.46157 0.46563 0.46915 0.47141 Eigenvalues --- 0.47176 0.48026 0.49075 0.49461 0.51225 Eigenvalues --- 0.51571 0.53010 0.53523 0.54791 0.59439 Eigenvalues --- 0.62689 0.63832 1.25547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.39464972D-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: 0.62842 0.37158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 -0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 -0.00000 0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 -0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 -0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 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2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R38 2.04251 -0.00000 -0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 -0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 -0.00000 0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 -0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R45 2.62442 0.00000 -0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 -0.00000 0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 -0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 -0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.143512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801154 2.573662 2 9 0 -3.571808 -1.088439 1.762073 3 9 0 -7.055757 -1.114348 -1.388148 4 8 0 -0.881494 0.248946 -1.298831 5 7 0 -2.097697 2.061156 0.693437 6 7 0 1.545451 -1.031313 0.247028 7 7 0 -1.780923 2.763224 -0.430084 8 7 0 -3.429271 3.811260 0.714039 9 7 0 8.644194 1.043166 -1.642080 10 6 0 -1.567085 -0.226784 -0.158141 11 6 0 -0.895875 -1.588491 0.252269 12 6 0 -1.417775 0.807711 0.993753 13 6 0 -3.056457 -0.467852 -0.479200 14 6 0 -0.813845 -2.555113 -0.943463 15 6 0 0.473757 -1.417741 0.869460 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549059 -0.283554 -1.777165 18 6 0 2.657254 -1.002421 1.071293 19 6 0 -5.327665 -1.107731 0.209038 20 6 0 -4.888880 -0.495662 -2.100925 21 6 0 -3.082338 2.703238 1.354408 22 6 0 2.414600 -1.387444 2.368533 23 6 0 -5.757331 -0.904312 -1.097021 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610171 3.797929 -0.369590 26 6 0 5.138485 -0.616779 1.258714 27 6 0 4.007947 -0.103765 -0.816670 28 6 0 6.344633 -0.202494 0.711608 29 6 0 5.210086 0.312375 -1.373807 30 6 0 6.390330 0.267276 -0.612928 31 6 0 7.633472 0.695264 -1.181395 32 1 0 -1.542248 -2.027671 1.017392 33 1 0 -0.355615 1.018407 1.134294 34 1 0 -1.835897 0.425650 1.924259 35 1 0 -0.157222 -2.147929 -1.712963 36 1 0 -1.803880 -2.721139 -1.375117 37 1 0 -0.415026 -3.519411 -0.617083 38 1 0 -1.049492 1.210163 -1.366276 39 1 0 -2.849504 0.027240 -2.543516 40 1 0 -6.008121 -1.427825 0.988356 41 1 0 -5.258939 -0.349801 -3.109119 42 1 0 -3.501924 2.336893 2.280678 43 1 0 3.102666 -1.446918 3.198616 44 1 0 -2.616100 4.564916 -1.131392 45 1 0 5.127366 -0.983295 2.279631 46 1 0 3.094400 -0.070047 -1.398071 47 1 0 7.254706 -0.241874 1.300149 48 1 0 5.242818 0.673965 -2.395843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676223 4.289000 6.323613 0.000000 5 N 5.154886 3.637985 6.244932 2.955061 0.000000 6 N 2.575969 5.337130 8.755654 3.149413 4.799497 7 N 6.022557 4.779972 6.616444 2.808075 1.362184 8 N 7.241513 5.012558 6.467782 4.820051 2.199176 9 N 9.388879 12.859343 15.849537 9.564901 11.039890 10 C 3.913956 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112904 6.392177 2.404640 3.867677 12 C 3.742960 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421450 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052218 4.329675 16 C 5.260095 1.363208 3.601203 3.752051 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267837 10.020178 4.439160 5.669025 19 C 6.559977 2.344210 2.353157 4.886991 4.550734 20 C 7.441397 4.124174 2.363510 4.154148 4.704942 21 C 6.039657 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195341 5.921116 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643281 11.181130 5.223401 6.599258 25 C 7.163514 5.417132 6.703071 4.055501 2.099770 26 C 4.730119 8.737565 12.488114 6.597777 7.736485 27 C 4.997736 8.066733 11.124451 4.925801 6.651782 28 C 6.107512 10.011202 13.594517 7.514158 8.740560 29 C 6.318624 9.429617 12.348549 6.092371 7.793294 30 C 6.798877 10.330671 13.539095 7.304123 8.773323 31 C 8.227313 11.721940 14.801719 8.527463 10.003814 32 H 2.781433 2.357079 6.084371 3.314283 4.139080 33 H 3.353845 3.895741 7.470158 2.605516 2.077627 34 H 3.475203 2.309146 6.371073 3.366068 2.063576 35 H 4.395668 4.985758 6.983092 2.537930 5.222318 36 H 4.792828 3.953888 5.492191 3.110952 5.218773 37 H 3.807226 4.640612 7.104799 3.857835 5.974243 38 H 5.275996 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953442 2.578651 2.616024 5.858762 5.248941 41 H 8.398245 5.207735 2.602850 4.774691 5.501417 42 H 5.941736 3.465074 6.164501 4.902964 2.137105 43 H 2.458085 6.836721 11.150899 6.243117 6.754723 44 H 8.099237 6.422300 7.213217 4.654512 3.141266 45 H 4.460954 8.715191 12.723925 7.101423 7.999140 46 H 4.925316 7.447278 10.203742 3.989904 5.989516 47 H 6.807331 10.869381 14.586895 8.555311 9.650880 48 H 7.140771 9.904139 12.468699 6.236287 8.084004 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635346 12.608814 0.000000 10 C 3.240264 3.009955 4.531472 10.396397 0.000000 11 C 2.504106 4.492921 5.982360 10.076066 1.572642 12 C 3.566555 2.446062 3.625694 10.404147 1.555421 13 C 4.692808 3.474083 4.457982 11.854986 1.542537 14 C 3.050494 5.429872 7.079440 10.143480 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733542 12.950513 2.585603 17 C 5.532679 3.771444 4.794575 12.265963 2.559821 18 C 1.384325 6.010959 7.768200 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257133 3.879800 20 C 6.870256 4.803275 5.348277 13.628009 3.857593 21 C 6.048933 2.209455 1.325951 12.216642 3.628888 22 C 2.320136 6.531670 7.994667 7.797483 4.856442 23 C 7.426522 5.450454 5.562052 14.542823 4.347264 24 C 2.461847 6.697407 8.586079 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656272 4.163059 26 C 3.755695 7.883823 9.659743 4.843555 6.864711 27 C 2.838254 6.471483 8.542991 4.846807 5.615139 28 C 4.892333 8.724884 10.565956 3.518451 7.959418 29 C 4.226365 7.468030 9.551952 3.521239 6.906417 30 C 5.089077 8.545908 10.523555 2.596356 7.985698 31 C 6.487330 9.668078 11.648449 1.163970 9.303089 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933026 2.742840 4.174207 9.418356 2.165306 34 H 4.045906 3.318163 3.932661 11.087489 2.198709 35 H 2.826216 5.329316 7.218627 9.362320 2.845344 36 H 4.087161 5.565236 7.048312 11.108713 2.785481 37 H 3.283412 6.432118 8.037182 10.194960 3.518417 38 H 3.789550 1.955363 4.093503 9.699046 1.947386 39 H 5.312561 3.618572 5.026589 11.573668 2.720136 40 H 7.600213 6.119319 5.845830 15.090239 4.741281 41 H 7.617605 5.381891 5.939584 14.049543 4.727916 42 H 6.399729 3.239110 2.152531 12.829261 4.032850 43 H 3.362963 7.398797 8.745728 7.767973 5.879041 44 H 7.108890 2.106050 2.152872 11.809223 5.000804 45 H 4.118725 8.312846 9.932516 5.643974 7.164546 46 H 2.455530 5.721293 7.879329 5.665598 4.826120 47 H 5.858999 9.678166 11.441974 3.498389 8.941523 48 H 4.854201 7.586972 9.732375 3.503402 7.224503 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947125 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625562 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563965 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194406 6.714456 8.378520 6.636035 4.748974 27 C 5.233977 5.791967 7.081825 5.410625 4.130384 28 C 7.386267 7.832949 9.479922 7.714784 5.997411 29 C 6.598498 7.055440 8.351336 6.685465 5.518910 30 C 7.568435 7.989993 9.476290 7.744370 6.327922 31 C 8.945428 9.309617 10.775921 9.054210 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647553 43 H 4.968836 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346990 7.024443 45 H 6.384035 6.906523 8.651693 6.939520 4.881947 46 H 4.577291 5.181795 6.231822 4.653666 3.718299 47 H 8.327268 8.741134 10.466003 8.688290 6.895609 48 H 7.057957 7.474674 8.593907 7.015663 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352644 6.837762 4.569119 5.043400 22 C 6.691861 7.346470 1.374756 8.042656 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474387 9.298041 9.216260 25 C 4.952646 4.418290 7.270851 5.637826 5.159938 26 C 9.160851 9.208747 2.518006 10.530107 10.575911 27 C 8.135047 7.619922 2.489249 9.445299 8.997579 28 C 10.354921 10.202240 3.790253 11.718130 11.583959 29 C 9.456148 8.788655 3.771493 10.750177 10.157300 30 C 10.496202 10.022490 4.287725 11.826989 11.402490 31 C 11.842533 11.241086 5.720094 13.159603 12.612420 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628373 5.486150 5.771442 34 H 2.902042 4.139859 4.791174 4.181588 5.135331 35 H 4.588928 3.870991 4.121353 5.613339 5.026837 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571191 4.651744 4.315642 5.534681 5.600019 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830638 7.109789 4.414800 5.398654 43 H 7.612515 8.387923 2.218439 8.951150 9.636121 44 H 5.844301 4.979467 7.978429 6.428706 5.631605 45 H 9.289285 9.603520 2.749891 10.658823 10.943137 46 H 7.369393 6.657690 2.675478 8.636594 8.025454 47 H 11.288145 11.233563 4.665551 12.659237 12.613421 48 H 9.790298 8.865479 4.638583 11.031544 10.203250 21 22 23 24 25 21 C 0.000000 22 C 6.926649 0.000000 23 C 5.116591 8.889541 0.000000 24 C 7.804308 2.546449 9.844818 0.000000 25 C 2.096058 7.722288 5.704809 7.931758 0.000000 26 C 8.866431 3.040588 11.151277 1.406466 9.065467 27 C 7.928745 3.785777 9.802047 1.406135 7.695621 28 C 9.885558 4.426587 12.256477 2.431518 9.867162 29 C 9.051171 4.970839 11.038170 2.431243 8.620555 30 C 9.976761 5.237713 12.213625 2.813532 9.671284 31 C 11.193339 6.646524 13.486266 4.245917 10.733954 32 H 4.986678 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871118 6.152573 4.633060 3.882066 34 H 2.658149 4.642350 5.125873 6.040114 4.151326 35 H 6.441963 4.883771 5.769505 4.927686 6.570756 36 H 6.205532 5.795621 4.359814 6.424046 6.645257 37 H 7.051432 4.633139 5.967353 5.385285 7.643519 38 H 3.709968 5.718067 5.167906 5.629198 3.182081 39 H 4.733813 7.337598 3.378697 7.476990 4.359051 40 H 5.075419 8.535148 2.164661 10.006483 6.379544 41 H 5.829383 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991685 5.196261 8.194219 3.154959 43 H 7.673277 1.079819 9.861362 2.953571 8.536804 44 H 3.140449 8.543302 6.307215 8.497095 1.081039 45 H 9.046867 2.744147 11.396695 2.166607 9.473540 46 H 7.308854 4.047836 8.896054 2.148702 6.968582 47 H 10.748540 5.087278 13.247579 3.414328 10.789988 48 H 9.353639 5.911642 11.188440 3.414062 8.691047 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101091 7.535759 8.417275 33 H 5.733624 4.909807 6.823678 6.145412 7.008905 34 H 7.083193 6.476379 8.293743 7.780486 8.610064 35 H 6.262572 4.725525 7.206760 5.914062 7.064965 36 H 7.717631 6.398425 8.780448 7.641854 8.755377 37 H 6.541054 5.591884 7.645937 6.848147 7.787932 38 H 6.965583 5.254157 7.809372 6.323638 7.537076 39 H 8.870157 7.072750 9.756063 8.149020 9.442421 40 H 11.179343 10.263180 12.416463 11.595529 12.615825 41 H 11.280766 9.549400 12.217305 10.632510 11.929678 42 H 9.188322 8.482249 10.289079 9.661939 10.512514 43 H 2.932049 4.329679 4.271318 5.333235 5.317431 44 H 9.627884 8.110095 10.315987 8.910222 9.992712 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324202 3.271140 0.000000 34 H 9.969289 2.631999 1.779506 0.000000 35 H 8.310308 3.063919 4.262853 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102761 2.483430 4.864427 4.903142 1.774367 38 H 8.700181 4.050710 2.602131 3.472969 3.491865 39 H 10.592186 4.314122 4.552821 4.598602 3.559433 40 H 13.975277 4.506072 6.160858 4.660336 6.484496 41 H 13.077558 5.801477 6.627302 6.136239 5.586594 42 H 11.776159 4.948297 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722177 5.433222 5.936489 44 H 10.955840 7.016597 4.777118 5.203772 7.172628 45 H 4.590950 6.867876 5.948251 7.113259 6.724884 46 H 4.608234 5.582585 4.415904 5.965855 3.871666 47 H 2.679506 8.980836 7.715750 9.136420 8.224875 48 H 2.681522 8.061398 6.627440 8.296575 6.131056 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703639 43 H 6.827654 5.588287 6.718537 8.400806 9.375076 44 H 7.335237 8.394378 3.709959 4.758053 7.205003 45 H 8.026173 6.748404 7.500498 9.376267 11.218916 46 H 5.569736 4.982382 4.337255 6.054048 9.507601 47 H 9.765336 8.558202 8.841829 10.813938 13.319394 48 H 7.888255 7.263580 6.398491 8.119467 11.935408 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666840 0.000000 44 H 5.920341 4.170250 9.359241 0.000000 45 H 11.718160 9.245988 2.271320 10.118250 0.000000 46 H 8.531366 7.927045 4.798477 7.359606 4.300288 47 H 13.268180 11.104799 4.721837 11.245018 2.456555 48 H 10.575621 10.055133 6.354241 8.860076 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564131395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1644 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2987 284. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000236 -0.000000767 -0.000000601 2 9 0.000000129 -0.000000847 -0.000000221 3 9 0.000000010 -0.000000096 -0.000000127 4 8 -0.000000072 0.000000392 0.000000151 5 7 -0.000000123 -0.000000327 0.000000688 6 7 0.000000090 0.000000034 -0.000000375 7 7 -0.000000298 -0.000000044 0.000001102 8 7 -0.000000376 -0.000000390 0.000001396 9 7 -0.000000126 0.000001204 0.000000107 10 6 -0.000000035 -0.000000056 0.000000032 11 6 0.000000123 -0.000000158 -0.000000481 12 6 -0.000000068 -0.000000384 0.000000334 13 6 -0.000000000 -0.000000090 -0.000000046 14 6 0.000000157 0.000000251 -0.000000777 15 6 0.000000069 -0.000000268 -0.000000410 16 6 0.000000114 -0.000000454 -0.000000167 17 6 -0.000000014 0.000000305 0.000000085 18 6 0.000000146 -0.000000153 -0.000000320 19 6 0.000000075 -0.000000482 -0.000000168 20 6 -0.000000025 0.000000311 0.000000012 21 6 -0.000000076 -0.000000828 0.000001014 22 6 0.000000164 -0.000000584 -0.000000499 23 6 0.000000054 -0.000000085 -0.000000083 24 6 0.000000053 0.000000143 -0.000000288 25 6 -0.000000199 -0.000000149 0.000001268 26 6 0.000000066 -0.000000018 -0.000000332 27 6 -0.000000011 0.000000572 -0.000000100 28 6 0.000000032 0.000000256 -0.000000232 29 6 -0.000000070 0.000000852 -0.000000021 30 6 -0.000000059 0.000000690 -0.000000072 31 6 -0.000000118 0.000000964 0.000000040 32 1 0.000000189 -0.000000457 -0.000000586 33 1 -0.000000070 -0.000000406 0.000000374 34 1 0.000000027 -0.000000768 0.000000221 35 1 0.000000106 0.000000542 -0.000000664 36 1 0.000000168 0.000000311 -0.000000799 37 1 0.000000248 0.000000167 -0.000001107 38 1 -0.000000128 0.000000343 0.000000444 39 1 -0.000000098 0.000000605 0.000000132 40 1 0.000000130 -0.000000787 -0.000000251 41 1 -0.000000075 0.000000607 0.000000074 42 1 -0.000000140 -0.000001011 0.000000925 43 1 0.000000185 -0.000000800 -0.000000554 44 1 -0.000000407 0.000000198 0.000001588 45 1 0.000000142 -0.000000362 -0.000000452 46 1 -0.000000045 0.000000707 -0.000000086 47 1 0.000000052 0.000000122 -0.000000271 48 1 -0.000000130 0.000001195 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001588 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000022 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 70 DE= 1.91D-11 DEPred=-4.14D-12 R=-4.61D+00 Trust test=-4.61D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00112 0.00241 0.00302 0.00459 0.00575 Eigenvalues --- 0.00687 0.00956 0.01227 0.01412 0.01453 Eigenvalues --- 0.01748 0.01842 0.01927 0.01999 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02125 0.02130 Eigenvalues --- 0.02140 0.02150 0.02162 0.02185 0.02193 Eigenvalues --- 0.02203 0.02228 0.02234 0.02255 0.02390 Eigenvalues --- 0.02444 0.02566 0.02705 0.02868 0.03811 Eigenvalues --- 0.04737 0.04875 0.05193 0.05528 0.05609 Eigenvalues --- 0.05623 0.05820 0.05940 0.06404 0.07197 Eigenvalues --- 0.07794 0.08083 0.08269 0.09421 0.12314 Eigenvalues --- 0.14139 0.15153 0.15345 0.15970 0.15993 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16012 Eigenvalues --- 0.16014 0.16099 0.16112 0.16440 0.17378 Eigenvalues --- 0.18040 0.18697 0.20040 0.21046 0.21955 Eigenvalues --- 0.22437 0.22718 0.23048 0.23969 0.24101 Eigenvalues --- 0.24186 0.24448 0.24802 0.24955 0.25011 Eigenvalues --- 0.25178 0.25699 0.25764 0.26055 0.26512 Eigenvalues --- 0.27093 0.27298 0.28150 0.29123 0.30825 Eigenvalues --- 0.31715 0.31890 0.33203 0.34225 0.34428 Eigenvalues --- 0.34538 0.34657 0.34706 0.34845 0.35188 Eigenvalues --- 0.35285 0.35436 0.35501 0.35532 0.35554 Eigenvalues --- 0.35634 0.35694 0.35746 0.35990 0.36132 Eigenvalues --- 0.36174 0.40517 0.41032 0.41563 0.41973 Eigenvalues --- 0.42323 0.42868 0.43957 0.44545 0.45421 Eigenvalues --- 0.45673 0.46153 0.46608 0.46934 0.47139 Eigenvalues --- 0.47215 0.48045 0.49202 0.49408 0.50963 Eigenvalues --- 0.51578 0.53005 0.53544 0.54792 0.59520 Eigenvalues --- 0.62488 0.63896 1.25501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.31441656D-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= 1.11965264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 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-3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.435733D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801140 2.573671 2 9 0 -3.571810 -1.088431 1.762075 3 9 0 -7.055753 -1.114358 -1.388151 4 8 0 -0.881491 0.248944 -1.298829 5 7 0 -2.097699 2.061159 0.693430 6 7 0 1.545451 -1.031312 0.247033 7 7 0 -1.780924 2.763223 -0.430093 8 7 0 -3.429276 3.811261 0.714023 9 7 0 8.644192 1.043168 -1.642082 10 6 0 -1.567085 -0.226784 -0.158139 11 6 0 -0.895875 -1.588488 0.252277 12 6 0 -1.417776 0.807716 0.993752 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813844 -2.555116 -0.943451 15 6 0 0.473757 -1.417736 0.869467 16 6 0 -3.985249 -0.883652 0.479317 17 6 0 -3.549056 -0.283562 -1.777166 18 6 0 2.657255 -1.002418 1.071297 19 6 0 -5.327664 -1.107732 0.209038 20 6 0 -4.888876 -0.495674 -2.100927 21 6 0 -3.082343 2.703242 1.354397 22 6 0 2.414601 -1.387433 2.368539 23 6 0 -5.757329 -0.904319 -1.097023 24 6 0 3.950186 -0.573005 0.507602 25 6 0 -2.610174 3.797927 -0.369604 26 6 0 5.138495 -0.616827 1.258698 27 6 0 4.007938 -0.103720 -0.816653 28 6 0 6.344643 -0.202541 0.711590 29 6 0 5.210077 0.312421 -1.373791 30 6 0 6.390329 0.267276 -0.612929 31 6 0 7.633470 0.695265 -1.181396 32 1 0 -1.542248 -2.027666 1.017401 33 1 0 -0.355617 1.018413 1.134293 34 1 0 -1.835899 0.425658 1.924259 35 1 0 -0.157222 -2.147934 -1.712953 36 1 0 -1.803879 -2.721144 -1.375104 37 1 0 -0.415025 -3.519412 -0.617068 38 1 0 -1.049492 1.210159 -1.366279 39 1 0 -2.849500 0.027229 -2.543517 40 1 0 -6.008122 -1.427823 0.988356 41 1 0 -5.258933 -0.349818 -3.109123 42 1 0 -3.501929 2.336900 2.280668 43 1 0 3.102666 -1.446899 3.198623 44 1 0 -2.616104 4.564911 -1.131410 45 1 0 5.127383 -0.983385 2.279600 46 1 0 3.094384 -0.069966 -1.398042 47 1 0 7.254723 -0.241959 1.300118 48 1 0 5.242801 0.674048 -2.395814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676221 4.288999 6.323613 0.000000 5 N 5.154885 3.637983 6.244933 2.955060 0.000000 6 N 2.575969 5.337132 8.755652 3.149411 4.799499 7 N 6.022555 4.779969 6.616444 2.808074 1.362184 8 N 7.241513 5.012555 6.467782 4.820050 2.199176 9 N 9.388878 12.859343 15.849533 9.564898 11.039889 10 C 3.913955 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112905 6.392175 2.404640 3.867677 12 C 3.742959 2.970784 6.415187 2.419866 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947910 14 C 3.923030 4.132482 6.421446 2.827299 5.063364 15 C 1.768805 4.155936 7.866537 3.052216 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267840 10.020177 4.439158 5.669028 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441397 4.124174 2.363510 4.154148 4.704944 21 C 6.039657 3.844810 6.154968 4.231658 1.348581 22 C 1.725638 6.024476 10.191904 5.195338 5.921118 23 C 7.526504 3.603448 1.347137 5.014432 5.039114 24 C 4.000754 7.643283 11.181129 5.223399 6.599262 25 C 7.163513 5.417129 6.703071 4.055501 2.099770 26 C 4.730119 8.737575 12.488116 6.597783 7.736514 27 C 4.997735 8.066726 11.124445 4.925788 6.651756 28 C 6.107512 10.011211 13.594519 7.514162 8.740584 29 C 6.318623 9.429611 12.348542 6.092360 7.793271 30 C 6.798876 10.330672 13.539092 7.304120 8.773324 31 C 8.227312 11.721941 14.801715 8.527460 10.003814 32 H 2.781434 2.357079 6.084370 3.314283 4.139079 33 H 3.353843 3.895741 7.470159 2.605515 2.077627 34 H 3.475203 2.309146 6.371075 3.366068 2.063576 35 H 4.395669 4.985758 6.983088 2.537930 5.222318 36 H 4.792829 3.953887 5.492187 3.110954 5.218772 37 H 3.807227 4.640612 7.104796 3.857835 5.974242 38 H 5.275995 4.629493 6.440422 0.978115 2.462791 39 H 6.519094 4.506057 4.508953 2.339116 3.896139 40 H 6.953445 2.578652 2.616023 5.858762 5.248941 41 H 8.398245 5.207735 2.602850 4.774691 5.501420 42 H 5.941736 3.465070 6.164502 4.902963 2.137105 43 H 2.458085 6.836724 11.150900 6.243114 6.754722 44 H 8.099236 6.422297 7.213217 4.654512 3.141266 45 H 4.460954 8.715207 12.723929 7.101434 7.999188 46 H 4.925314 7.447264 10.203731 3.989878 5.989464 47 H 6.807331 10.869394 14.586898 8.555320 9.650918 48 H 7.140769 9.904128 12.468690 6.236269 8.083963 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958196 2.263724 0.000000 9 N 7.633109 10.635345 12.608814 0.000000 10 C 3.240264 3.009955 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982359 10.076065 1.572642 12 C 3.566557 2.446062 3.625694 10.404147 1.555421 13 C 4.692807 3.474082 4.457981 11.854984 1.542536 14 C 3.050492 5.429872 7.079439 10.143480 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357266 4.733540 12.950512 2.585603 17 C 5.532676 3.771445 4.794575 12.265959 2.559821 18 C 1.384324 6.010962 7.768205 6.884059 4.467457 19 C 6.873645 5.288870 5.296733 14.257131 3.879799 20 C 6.870254 4.803276 5.348277 13.628005 3.857593 21 C 6.048936 2.209455 1.325951 12.216642 3.628887 22 C 2.320137 6.531671 7.994669 7.797481 4.856442 23 C 7.426520 5.450454 5.562052 14.542820 4.347264 24 C 2.461847 6.697410 8.586084 5.409885 5.568066 25 C 6.400860 1.327376 1.358438 11.656271 4.163058 26 C 3.755693 7.883852 9.659779 4.843554 6.864719 27 C 2.838256 6.471454 8.542962 4.846807 5.615129 28 C 4.892332 8.724909 10.565987 3.518451 7.959425 29 C 4.226366 7.468004 9.551924 3.521239 6.906408 30 C 5.089077 8.545909 10.523558 2.596356 7.985698 31 C 6.487330 9.668078 11.648450 1.163970 9.303088 32 H 3.334677 5.010471 6.143775 10.966606 2.150741 33 H 2.933029 2.742840 4.174207 9.418356 2.165306 34 H 4.045909 3.318163 3.932662 11.087489 2.198709 35 H 2.826214 5.329316 7.218626 9.362321 2.845344 36 H 4.087159 5.565236 7.048310 11.108714 2.785482 37 H 3.283409 6.432118 8.037181 10.194960 3.518417 38 H 3.789551 1.955363 4.093502 9.699045 1.947386 39 H 5.312558 3.618574 5.026590 11.573663 2.720136 40 H 7.600213 6.119318 5.845828 15.090239 4.741281 41 H 7.617602 5.381892 5.939585 14.049538 4.727916 42 H 6.399732 3.239110 2.152532 12.829262 4.032849 43 H 3.362963 7.398795 8.745727 7.767970 5.879040 44 H 7.108892 2.106050 2.152872 11.809222 5.000803 45 H 4.118722 8.312895 9.932576 5.643975 7.164560 46 H 2.455534 5.721234 7.879269 5.665598 4.826100 47 H 5.858997 9.678206 11.442024 3.498388 8.941534 48 H 4.854203 7.586925 9.732323 3.503402 7.224489 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856924 4.507792 17 C 3.586201 3.662135 1.400478 3.651906 4.947124 18 C 3.693102 4.459650 5.944433 4.303325 2.231790 19 C 4.457998 4.424019 2.457947 4.878290 5.847115 20 C 4.761919 4.829534 2.447150 4.710301 6.199296 21 C 4.941079 2.548306 3.663139 6.170617 5.464747 22 C 3.934240 4.625563 6.236000 4.770285 2.452552 23 C 5.091407 5.112154 2.804804 5.214091 6.554167 24 C 4.957893 5.563968 7.076571 5.360065 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194403 6.714478 8.378526 6.636020 4.748972 27 C 5.233979 5.791948 7.081817 5.410638 4.130385 28 C 7.386265 7.832967 9.479927 7.714772 5.997410 29 C 6.598500 7.055424 8.351328 6.685476 5.518911 30 C 7.568435 7.989994 9.476288 7.744369 6.327921 31 C 8.945428 9.309617 10.775919 9.054210 7.741596 32 H 1.093659 2.838211 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089329 2.839847 4.260677 3.137706 35 H 2.172721 4.201323 3.570767 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796263 3.771562 39 H 3.774077 3.895031 2.132920 3.656858 4.977993 40 H 5.167465 5.105775 3.433306 5.655367 6.482976 41 H 5.645315 5.738288 3.432396 5.414082 7.059275 42 H 5.129772 2.887603 3.960044 6.446127 5.647553 43 H 4.968837 5.511728 7.240144 5.807235 3.512404 44 H 6.537438 4.479822 5.093918 7.346989 7.024443 45 H 6.384030 6.906559 8.651703 6.939494 4.881944 46 H 4.577294 5.181755 6.231806 4.653694 3.718301 47 H 8.327266 8.741162 10.466011 8.688272 6.895608 48 H 7.057960 7.474645 8.593894 7.015683 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866497 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800897 4.352644 6.837766 4.569118 5.043401 22 C 6.691863 7.346469 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941563 7.844907 1.474387 9.298041 9.216258 25 C 4.952644 4.418290 7.270854 5.637825 5.159939 26 C 9.160859 9.208750 2.518006 10.530112 10.575913 27 C 8.135039 7.619914 2.489249 9.445292 8.997571 28 C 10.354927 10.202242 3.790253 11.718134 11.583960 29 C 9.456141 8.788646 3.771493 10.750170 10.157292 30 C 10.496202 10.022487 4.287724 11.826988 11.402486 31 C 11.842532 11.241082 5.720094 13.159601 12.612416 32 H 2.750737 3.857303 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628377 5.486150 5.771442 34 H 2.902043 4.139861 4.791177 4.181590 5.135333 35 H 4.588926 3.870988 4.121351 5.613336 5.026832 36 H 3.402003 3.024748 5.370346 4.186844 3.872563 37 H 4.571191 4.651742 4.315638 5.534679 5.600015 38 H 4.050795 2.940723 4.957544 5.114391 4.265026 39 H 3.355168 1.083172 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415447 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721615 4.830638 7.109794 4.414799 5.398655 43 H 7.612517 8.387922 2.218439 8.951152 9.636120 44 H 5.844299 4.979467 7.978432 6.428704 5.631605 45 H 9.289297 9.603525 2.749890 10.658832 10.943141 46 H 7.369379 6.657676 2.675478 8.636582 8.025441 47 H 11.288155 11.233567 4.665551 12.659245 12.613424 48 H 9.790287 8.865466 4.638583 11.031534 10.203239 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804313 2.546449 9.844817 0.000000 25 C 2.096058 7.722290 5.704808 7.931762 0.000000 26 C 8.866464 3.040589 11.151280 1.406465 9.065500 27 C 7.928719 3.785775 9.802041 1.406135 7.695591 28 C 9.885587 4.426587 12.256479 2.431518 9.867192 29 C 9.051146 4.970838 11.038163 2.431243 8.620526 30 C 9.976763 5.237712 12.213622 2.813531 9.671285 31 C 11.193340 6.646523 13.486263 4.245916 10.733954 32 H 4.986677 4.229908 4.847639 5.704626 6.082909 33 H 3.212807 3.871119 6.152574 4.633064 3.882066 34 H 2.658149 4.642352 5.125875 6.040117 4.151326 35 H 6.441963 4.883770 5.769501 4.927683 6.570756 36 H 6.205530 5.795621 4.359810 6.424044 6.645256 37 H 7.051431 4.633137 5.967351 5.385282 7.643518 38 H 3.709967 5.718067 5.167905 5.629199 3.182080 39 H 4.733814 7.337597 3.378697 7.476987 4.359052 40 H 5.075418 8.535150 2.164661 10.006484 6.379542 41 H 5.829385 9.484964 2.145790 9.896382 5.632466 42 H 1.080850 6.991688 5.196261 8.194225 3.154959 43 H 7.673277 1.079819 9.861363 2.953570 8.536802 44 H 3.140449 8.543303 6.307214 8.497099 1.081039 45 H 9.046923 2.744149 11.396701 2.166607 9.473596 46 H 7.308800 4.047833 8.896042 2.148702 6.968520 47 H 10.748585 5.087279 13.247584 3.414328 10.790035 48 H 9.353595 5.911640 11.188430 3.414062 8.690994 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733650 4.909784 6.823700 6.145393 7.008907 34 H 7.083214 6.476363 8.293760 7.780471 8.610066 35 H 6.262556 4.725539 7.206747 5.914074 7.064964 36 H 7.717618 6.398437 8.780436 7.641865 8.755376 37 H 6.541031 5.591904 7.645918 6.848164 7.787931 38 H 6.965599 5.254138 7.809385 6.323622 7.537075 39 H 8.870158 7.072741 9.756064 8.149010 9.442417 40 H 11.179350 10.263175 12.416469 11.595523 12.615825 41 H 11.280765 9.549392 12.217304 10.632502 11.929673 42 H 9.188354 8.482224 10.289108 9.661916 10.512517 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627919 8.110062 10.316018 8.910191 9.992713 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324203 3.271139 0.000000 34 H 9.969290 2.631999 1.779506 0.000000 35 H 8.310308 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102760 2.483431 4.864427 4.903142 1.774367 38 H 8.700180 4.050710 2.602132 3.472970 3.491865 39 H 10.592182 4.314121 4.552822 4.598603 3.559429 40 H 13.975276 4.506072 6.160858 4.660338 6.484494 41 H 13.077553 5.801476 6.627303 6.136241 5.586589 42 H 11.776161 4.948295 3.598870 2.560377 6.873850 43 H 6.655946 5.164324 4.722175 5.433222 5.936489 44 H 10.955839 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948295 7.113295 6.724857 46 H 4.608234 5.582589 4.415857 5.965820 3.871699 47 H 2.679506 8.980833 7.715783 9.136447 8.224856 48 H 2.681522 8.061401 6.627407 8.296549 6.131079 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164185 4.713442 2.454637 0.000000 40 H 4.993423 6.183434 6.090259 4.956631 0.000000 41 H 4.535130 6.302389 4.815644 2.503486 4.302640 42 H 6.467755 7.226495 4.536983 5.388228 4.703638 43 H 6.827655 5.588288 6.718535 8.400804 9.375079 44 H 7.335236 8.394377 3.709958 4.758053 7.205001 45 H 8.026149 6.748364 7.500524 9.376272 11.218926 46 H 5.569762 4.982423 4.337215 6.054033 9.507590 47 H 9.765318 8.558173 8.841850 10.813941 13.319403 48 H 7.888275 7.263611 6.398462 8.119454 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531267 7.666841 0.000000 44 H 5.920342 4.170250 9.359239 0.000000 45 H 11.718162 9.246044 2.271327 10.118308 0.000000 46 H 8.531355 7.926995 4.798472 7.359541 4.300287 47 H 13.268181 11.104843 4.721840 11.245067 2.456556 48 H 10.575610 10.055092 6.354236 8.860018 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565802846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3317 2889. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000159 -0.000000825 -0.000000551 2 9 0.000000117 -0.000000852 -0.000000194 3 9 0.000000000 -0.000000092 -0.000000137 4 8 -0.000000074 0.000000278 0.000000082 5 7 -0.000000313 -0.000000420 0.000000909 6 7 -0.000000011 -0.000000053 -0.000000227 7 7 -0.000000069 0.000000115 0.000000771 8 7 -0.000000168 -0.000000664 0.000001340 9 7 -0.000000146 0.000001201 0.000000112 10 6 0.000000048 -0.000000138 0.000000058 11 6 0.000000121 -0.000000121 -0.000000435 12 6 0.000000029 -0.000000548 0.000000255 13 6 0.000000033 -0.000000059 -0.000000071 14 6 0.000000173 0.000000221 -0.000000798 15 6 0.000000248 -0.000000148 -0.000000580 16 6 0.000000073 -0.000000476 -0.000000066 17 6 -0.000000079 0.000000326 -0.000000005 18 6 0.000000076 -0.000000076 -0.000000435 19 6 -0.000000016 -0.000000478 -0.000000242 20 6 -0.000000087 0.000000297 0.000000026 21 6 -0.000000220 -0.000000460 0.000000975 22 6 0.000000164 -0.000000620 -0.000000475 23 6 0.000000153 -0.000000073 -0.000000033 24 6 0.000000058 0.000000135 -0.000000277 25 6 -0.000000466 -0.000000069 0.000001525 26 6 0.000000180 0.000000023 -0.000000363 27 6 0.000000000 0.000000594 -0.000000195 28 6 -0.000000022 0.000000314 -0.000000388 29 6 0.000000110 0.000000821 0.000000101 30 6 0.000000013 0.000000718 -0.000000113 31 6 -0.000000313 0.000000892 0.000000132 32 1 0.000000204 -0.000000462 -0.000000567 33 1 -0.000000031 -0.000000366 0.000000385 34 1 -0.000000027 -0.000000777 0.000000243 35 1 0.000000099 0.000000552 -0.000000653 36 1 0.000000154 0.000000302 -0.000000812 37 1 0.000000237 0.000000162 -0.000001110 38 1 -0.000000135 0.000000435 0.000000469 39 1 -0.000000052 0.000000618 0.000000124 40 1 0.000000162 -0.000000786 -0.000000246 41 1 -0.000000070 0.000000610 0.000000084 42 1 -0.000000115 -0.000000995 0.000000884 43 1 0.000000249 -0.000000812 -0.000000503 44 1 -0.000000382 0.000000126 0.000001621 45 1 0.000000122 -0.000000337 -0.000000391 46 1 -0.000000044 0.000000670 -0.000000087 47 1 0.000000009 0.000000147 -0.000000253 48 1 -0.000000154 0.000001152 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001621 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000048 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 71 DE= -3.50D-11 DEPred=-5.44D-12 R= 6.44D+00 Trust test= 6.44D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00241 0.00314 0.00473 0.00556 Eigenvalues --- 0.00696 0.00956 0.01218 0.01412 0.01454 Eigenvalues --- 0.01748 0.01838 0.01925 0.02000 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02150 0.02162 0.02186 0.02193 Eigenvalues --- 0.02203 0.02228 0.02234 0.02255 0.02385 Eigenvalues --- 0.02444 0.02562 0.02698 0.02873 0.03811 Eigenvalues --- 0.04742 0.04871 0.05196 0.05529 0.05608 Eigenvalues --- 0.05626 0.05817 0.05931 0.06410 0.07174 Eigenvalues --- 0.07787 0.08087 0.08280 0.09414 0.12302 Eigenvalues --- 0.14082 0.15109 0.15262 0.15962 0.15992 Eigenvalues --- 0.16001 0.16005 0.16008 0.16009 0.16013 Eigenvalues --- 0.16015 0.16097 0.16111 0.16429 0.17386 Eigenvalues --- 0.18073 0.18674 0.19776 0.20819 0.21957 Eigenvalues --- 0.22435 0.22713 0.23047 0.23944 0.24097 Eigenvalues --- 0.24180 0.24449 0.24796 0.24932 0.25010 Eigenvalues --- 0.25174 0.25676 0.25764 0.26047 0.26527 Eigenvalues --- 0.27121 0.27318 0.28124 0.29112 0.30815 Eigenvalues --- 0.31700 0.31897 0.33092 0.34216 0.34426 Eigenvalues --- 0.34539 0.34656 0.34707 0.34838 0.35187 Eigenvalues --- 0.35280 0.35436 0.35488 0.35528 0.35555 Eigenvalues --- 0.35637 0.35706 0.35749 0.35992 0.36124 Eigenvalues --- 0.36153 0.40429 0.40988 0.41484 0.41957 Eigenvalues --- 0.42399 0.42855 0.43984 0.44465 0.45412 Eigenvalues --- 0.45655 0.46169 0.46670 0.46942 0.47126 Eigenvalues --- 0.47228 0.48046 0.49130 0.49456 0.51108 Eigenvalues --- 0.51573 0.53033 0.53523 0.54787 0.59433 Eigenvalues --- 0.62584 0.63850 1.25415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.04501389D-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: 0.32541 0.67459 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 -0.00000 0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 0.00000 -0.00000 2.19959 R16 2.97186 0.00000 -0.00000 0.00000 -0.00000 2.97186 R17 2.93932 0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 -0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 0.00000 2.85716 R21 2.06672 0.00000 -0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 -0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 -0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 -0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 -0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 -0.00000 0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 0.00000 2.62442 R46 2.04731 0.00000 -0.00000 0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 0.00000 2.04943 R49 2.65501 -0.00000 -0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 -0.00000 0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 -0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 -0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 -0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 -0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 -0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 -0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 -0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 -0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 -0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 -0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 -0.00000 -0.00000 0.00000 -0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A31 1.93251 0.00000 -0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 -0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 -0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 -0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 -0.00000 -0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 -0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 -0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 -0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 -0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 -0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 0.00000 -0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 -0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 -0.00000 -0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 0.00000 -0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.310154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801150 2.573665 2 9 0 -3.571808 -1.088437 1.762073 3 9 0 -7.055756 -1.114351 -1.388148 4 8 0 -0.881493 0.248945 -1.298830 5 7 0 -2.097698 2.061157 0.693434 6 7 0 1.545451 -1.031313 0.247030 7 7 0 -1.780922 2.763223 -0.430087 8 7 0 -3.429271 3.811261 0.714033 9 7 0 8.644193 1.043167 -1.642081 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252271 12 6 0 -1.417775 0.807713 0.993752 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813845 -2.555114 -0.943459 15 6 0 0.473757 -1.417739 0.869462 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549058 -0.283556 -1.777165 18 6 0 2.657254 -1.002420 1.071295 19 6 0 -5.327664 -1.107732 0.209038 20 6 0 -4.888879 -0.495666 -2.100925 21 6 0 -3.082339 2.703240 1.354404 22 6 0 2.414600 -1.387441 2.368535 23 6 0 -5.757331 -0.904314 -1.097021 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610171 3.797928 -0.369595 26 6 0 5.138488 -0.616794 1.258709 27 6 0 4.007944 -0.103751 -0.816665 28 6 0 6.344636 -0.202509 0.711602 29 6 0 5.210083 0.312390 -1.373802 30 6 0 6.390329 0.267276 -0.612928 31 6 0 7.633471 0.695265 -1.181395 32 1 0 -1.542248 -2.027670 1.017395 33 1 0 -0.355616 1.018408 1.134294 34 1 0 -1.835898 0.425652 1.924259 35 1 0 -0.157222 -2.147931 -1.712960 36 1 0 -1.803880 -2.721141 -1.375113 37 1 0 -0.415026 -3.519412 -0.617079 38 1 0 -1.049491 1.210162 -1.366277 39 1 0 -2.849503 0.027237 -2.543516 40 1 0 -6.008121 -1.427825 0.988356 41 1 0 -5.258938 -0.349806 -3.109120 42 1 0 -3.501925 2.336896 2.280674 43 1 0 3.102666 -1.446912 3.198618 44 1 0 -2.616100 4.564914 -1.131398 45 1 0 5.127372 -0.983324 2.279621 46 1 0 3.094394 -0.070020 -1.398062 47 1 0 7.254711 -0.241902 1.300139 48 1 0 5.242813 0.673992 -2.395834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.289000 6.323613 0.000000 5 N 5.154886 3.637985 6.244932 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149413 4.799497 7 N 6.022556 4.779972 6.616444 2.808074 1.362184 8 N 7.241513 5.012559 6.467782 4.820050 2.199176 9 N 9.388879 12.859343 15.849536 9.564900 11.039889 10 C 3.913955 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742960 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752051 3.504370 17 C 6.303253 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267838 10.020178 4.439160 5.669026 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441397 4.124174 2.363510 4.154148 4.704942 21 C 6.039657 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195340 5.921117 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643282 11.181130 5.223400 6.599259 25 C 7.163514 5.417133 6.703071 4.055501 2.099770 26 C 4.730119 8.737568 12.488115 6.597779 7.736494 27 C 4.997736 8.066731 11.124449 4.925797 6.651773 28 C 6.107512 10.011205 13.594518 7.514159 8.740567 29 C 6.318623 9.429615 12.348547 6.092368 7.793286 30 C 6.798876 10.330671 13.539094 7.304122 8.773323 31 C 8.227312 11.721940 14.801718 8.527462 10.003814 32 H 2.781433 2.357079 6.084371 3.314283 4.139080 33 H 3.353844 3.895741 7.470158 2.605516 2.077626 34 H 3.475204 2.309146 6.371072 3.366068 2.063576 35 H 4.395668 4.985758 6.983091 2.537930 5.222317 36 H 4.792829 3.953888 5.492190 3.110953 5.218773 37 H 3.807226 4.640611 7.104799 3.857835 5.974243 38 H 5.275995 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941737 3.465074 6.164501 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243116 6.754723 44 H 8.099237 6.422300 7.213218 4.654512 3.141266 45 H 4.460954 8.715196 12.723927 7.101427 7.999155 46 H 4.925315 7.447274 10.203739 3.989896 5.989499 47 H 6.807331 10.869385 14.586896 8.555314 9.650892 48 H 7.140770 9.904135 12.468697 6.236281 8.083990 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635345 12.608813 0.000000 10 C 3.240264 3.009955 4.531471 10.396397 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566556 2.446062 3.625694 10.404147 1.555421 13 C 4.692808 3.474083 4.457982 11.854985 1.542537 14 C 3.050494 5.429872 7.079440 10.143480 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950512 2.585603 17 C 5.532678 3.771444 4.794575 12.265962 2.559821 18 C 1.384325 6.010959 7.768202 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257132 3.879799 20 C 6.870256 4.803275 5.348276 13.628008 3.857593 21 C 6.048934 2.209455 1.325951 12.216641 3.628888 22 C 2.320137 6.531670 7.994668 7.797482 4.856442 23 C 7.426521 5.450454 5.562052 14.542822 4.347263 24 C 2.461847 6.697408 8.586080 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656271 4.163058 26 C 3.755694 7.883831 9.659754 4.843554 6.864713 27 C 2.838255 6.471473 8.542981 4.846807 5.615135 28 C 4.892333 8.724891 10.565965 3.518451 7.959421 29 C 4.226365 7.468021 9.551942 3.521238 6.906414 30 C 5.089077 8.545908 10.523555 2.596356 7.985698 31 C 6.487330 9.668077 11.648448 1.163970 9.303089 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933027 2.742839 4.174207 9.418356 2.165306 34 H 4.045907 3.318163 3.932662 11.087489 2.198709 35 H 2.826215 5.329315 7.218626 9.362320 2.845344 36 H 4.087160 5.565236 7.048312 11.108713 2.785481 37 H 3.283411 6.432118 8.037182 10.194960 3.518417 38 H 3.789550 1.955363 4.093502 9.699045 1.947386 39 H 5.312560 3.618572 5.026588 11.573667 2.720136 40 H 7.600213 6.119320 5.845830 15.090239 4.741281 41 H 7.617604 5.381891 5.939583 14.049542 4.727916 42 H 6.399730 3.239110 2.152532 12.829261 4.032850 43 H 3.362963 7.398796 8.745727 7.767972 5.879040 44 H 7.108890 2.106050 2.152872 11.809221 5.000804 45 H 4.118724 8.312862 9.932535 5.643974 7.164551 46 H 2.455531 5.721273 7.879309 5.665598 4.826114 47 H 5.858998 9.678178 11.441990 3.498388 8.941527 48 H 4.854202 7.586956 9.732357 3.503402 7.224499 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693103 4.459648 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554168 24 C 4.957893 5.563966 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714463 8.378522 6.636030 4.748973 27 C 5.233977 5.791961 7.081823 5.410629 4.130384 28 C 7.386266 7.832955 9.479924 7.714780 5.997410 29 C 6.598499 7.055435 8.351333 6.685468 5.518910 30 C 7.568435 7.989993 9.476289 7.744370 6.327921 31 C 8.945428 9.309617 10.775921 9.054210 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384033 6.906535 8.651696 6.939512 4.881946 46 H 4.577292 5.181782 6.231817 4.653675 3.718300 47 H 8.327268 8.741143 10.466006 8.688284 6.895609 48 H 7.057958 7.474665 8.593903 7.015670 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352643 6.837763 4.569120 5.043399 22 C 6.691862 7.346470 1.374756 8.042657 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474387 9.298041 9.216260 25 C 4.952646 4.418289 7.270851 5.637827 5.159938 26 C 9.160854 9.208748 2.518006 10.530108 10.575912 27 C 8.135044 7.619920 2.489249 9.445297 8.997577 28 C 10.354923 10.202241 3.790253 11.718131 11.583960 29 C 9.456146 8.788653 3.771493 10.750175 10.157298 30 C 10.496202 10.022489 4.287725 11.826988 11.402489 31 C 11.842533 11.241085 5.720094 13.159602 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902042 4.139859 4.791175 4.181588 5.135331 35 H 4.588928 3.870991 4.121352 5.613338 5.026836 36 H 3.402005 3.024750 5.370347 4.186846 3.872566 37 H 4.571191 4.651744 4.315641 5.534680 5.600018 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109791 4.414800 5.398653 43 H 7.612515 8.387923 2.218439 8.951151 9.636121 44 H 5.844302 4.979467 7.978429 6.428706 5.631605 45 H 9.289288 9.603522 2.749891 10.658826 10.943139 46 H 7.369389 6.657686 2.675478 8.636590 8.025450 47 H 11.288148 11.233565 4.665551 12.659239 12.613422 48 H 9.790294 8.865475 4.638583 11.031541 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116591 8.889541 0.000000 24 C 7.804310 2.546449 9.844818 0.000000 25 C 2.096058 7.722288 5.704809 7.931759 0.000000 26 C 8.866442 3.040588 11.151278 1.406466 9.065477 27 C 7.928736 3.785777 9.802046 1.406135 7.695610 28 C 9.885567 4.426587 12.256478 2.431518 9.867171 29 C 9.051162 4.970839 11.038168 2.431243 8.620544 30 C 9.976761 5.237713 12.213624 2.813532 9.671283 31 C 11.193339 6.646524 13.486265 4.245917 10.733953 32 H 4.986679 4.229907 4.847640 5.704626 6.082910 33 H 3.212807 3.871118 6.152573 4.633062 3.882066 34 H 2.658149 4.642352 5.125873 6.040116 4.151326 35 H 6.441963 4.883771 5.769504 4.927685 6.570756 36 H 6.205532 5.795621 4.359813 6.424046 6.645256 37 H 7.051432 4.633138 5.967353 5.385284 7.643518 38 H 3.709967 5.718067 5.167906 5.629198 3.182080 39 H 4.733812 7.337598 3.378697 7.476989 4.359050 40 H 5.075419 8.535148 2.164661 10.006483 6.379545 41 H 5.829383 9.484966 2.145790 9.896385 5.632464 42 H 1.080850 6.991687 5.196261 8.194221 3.154959 43 H 7.673277 1.079819 9.861363 2.953570 8.536803 44 H 3.140449 8.543302 6.307215 8.497095 1.081039 45 H 9.046885 2.744148 11.396697 2.166607 9.473557 46 H 7.308836 4.047835 8.896050 2.148702 6.968561 47 H 10.748554 5.087279 13.247581 3.414328 10.790002 48 H 9.353624 5.911641 11.188437 3.414062 8.691029 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417274 33 H 5.733633 4.909800 6.823685 6.145406 7.008906 34 H 7.083200 6.476374 8.293749 7.780481 8.610065 35 H 6.262567 4.725529 7.206756 5.914066 7.064964 36 H 7.717627 6.398429 8.780444 7.641857 8.755377 37 H 6.541046 5.591891 7.645931 6.848152 7.787932 38 H 6.965588 5.254150 7.809375 6.323632 7.537075 39 H 8.870158 7.072748 9.756064 8.149017 9.442420 40 H 11.179345 10.263179 12.416465 11.595527 12.615825 41 H 11.280766 9.549398 12.217305 10.632508 11.929677 42 H 9.188332 8.482241 10.289088 9.661931 10.512515 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627894 8.110083 10.315996 8.910211 9.992711 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324202 3.271140 0.000000 34 H 9.969289 2.632000 1.779506 0.000000 35 H 8.310308 3.063919 4.262854 4.761370 0.000000 36 H 10.038572 2.504685 4.730626 4.559516 1.776004 37 H 9.102761 2.483430 4.864427 4.903142 1.774367 38 H 8.700180 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314122 4.552821 4.598602 3.559432 40 H 13.975277 4.506072 6.160858 4.660336 6.484496 41 H 13.077557 5.801477 6.627302 6.136239 5.586593 42 H 11.776159 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722177 5.433223 5.936489 44 H 10.955838 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867874 5.948265 7.113271 6.724875 46 H 4.608234 5.582587 4.415889 5.965844 3.871677 47 H 2.679506 8.980835 7.715761 9.136429 8.224869 48 H 2.681522 8.061399 6.627430 8.296567 6.131064 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302392 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703640 43 H 6.827654 5.588287 6.718536 8.400806 9.375076 44 H 7.335236 8.394377 3.709959 4.758052 7.205004 45 H 8.026166 6.748391 7.500506 9.376269 11.218919 46 H 5.569744 4.982396 4.337242 6.054044 9.507598 47 H 9.765330 8.558193 8.841835 10.813939 13.319397 48 H 7.888262 7.263590 6.398481 8.119463 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531268 7.666841 0.000000 44 H 5.920341 4.170250 9.359240 0.000000 45 H 11.718161 9.246006 2.271322 10.118268 0.000000 46 H 8.531363 7.927029 4.798476 7.359584 4.300288 47 H 13.268181 11.104813 4.721838 11.245033 2.456555 48 H 10.575618 10.055119 6.354239 8.860055 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564591590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3093 380. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000250 -0.000000756 -0.000000617 2 9 0.000000126 -0.000000850 -0.000000223 3 9 0.000000011 -0.000000097 -0.000000126 4 8 -0.000000083 0.000000390 0.000000148 5 7 -0.000000123 -0.000000303 0.000000650 6 7 0.000000089 0.000000056 -0.000000406 7 7 -0.000000311 -0.000000051 0.000001136 8 7 -0.000000389 -0.000000382 0.000001408 9 7 -0.000000116 0.000001208 0.000000104 10 6 -0.000000019 -0.000000054 0.000000018 11 6 0.000000118 -0.000000146 -0.000000467 12 6 -0.000000065 -0.000000375 0.000000351 13 6 -0.000000014 -0.000000091 -0.000000059 14 6 0.000000154 0.000000239 -0.000000783 15 6 0.000000060 -0.000000286 -0.000000382 16 6 0.000000118 -0.000000448 -0.000000171 17 6 -0.000000003 0.000000301 0.000000099 18 6 0.000000151 -0.000000163 -0.000000276 19 6 0.000000094 -0.000000485 -0.000000141 20 6 -0.000000011 0.000000315 0.000000004 21 6 -0.000000063 -0.000000860 0.000001036 22 6 0.000000150 -0.000000592 -0.000000505 23 6 0.000000030 -0.000000083 -0.000000097 24 6 0.000000044 0.000000139 -0.000000287 25 6 -0.000000182 -0.000000148 0.000001242 26 6 0.000000083 -0.000000023 -0.000000314 27 6 -0.000000015 0.000000584 -0.000000133 28 6 0.000000035 0.000000254 -0.000000235 29 6 -0.000000066 0.000000854 -0.000000017 30 6 -0.000000025 0.000000700 -0.000000086 31 6 -0.000000144 0.000000956 0.000000052 32 1 0.000000189 -0.000000450 -0.000000590 33 1 -0.000000074 -0.000000409 0.000000374 34 1 0.000000030 -0.000000768 0.000000212 35 1 0.000000108 0.000000546 -0.000000666 36 1 0.000000168 0.000000310 -0.000000800 37 1 0.000000247 0.000000166 -0.000001104 38 1 -0.000000131 0.000000333 0.000000453 39 1 -0.000000100 0.000000604 0.000000132 40 1 0.000000125 -0.000000788 -0.000000251 41 1 -0.000000079 0.000000607 0.000000071 42 1 -0.000000139 -0.000001002 0.000000914 43 1 0.000000185 -0.000000803 -0.000000557 44 1 -0.000000410 0.000000196 0.000001593 45 1 0.000000136 -0.000000358 -0.000000450 46 1 -0.000000050 0.000000703 -0.000000083 47 1 0.000000046 0.000000123 -0.000000268 48 1 -0.000000136 0.000001191 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001593 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000023 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 72 DE= 1.18D-11 DEPred=-1.31D-11 R=-9.02D-01 Trust test=-9.02D-01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00242 0.00302 0.00456 0.00577 Eigenvalues --- 0.00689 0.00957 0.01226 0.01413 0.01453 Eigenvalues --- 0.01748 0.01843 0.01928 0.01999 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02150 0.02162 0.02185 0.02193 Eigenvalues --- 0.02203 0.02228 0.02234 0.02255 0.02389 Eigenvalues --- 0.02444 0.02576 0.02706 0.02869 0.03812 Eigenvalues --- 0.04737 0.04879 0.05193 0.05528 0.05609 Eigenvalues --- 0.05622 0.05821 0.05951 0.06404 0.07199 Eigenvalues --- 0.07803 0.08083 0.08264 0.09421 0.12318 Eigenvalues --- 0.14128 0.15149 0.15357 0.15974 0.15997 Eigenvalues --- 0.16001 0.16005 0.16007 0.16010 0.16013 Eigenvalues --- 0.16019 0.16099 0.16113 0.16438 0.17373 Eigenvalues --- 0.18043 0.18697 0.20076 0.21034 0.21955 Eigenvalues --- 0.22436 0.22718 0.23059 0.23968 0.24100 Eigenvalues --- 0.24190 0.24449 0.24805 0.24965 0.25018 Eigenvalues --- 0.25182 0.25701 0.25764 0.26067 0.26514 Eigenvalues --- 0.27098 0.27297 0.28156 0.29141 0.30826 Eigenvalues --- 0.31707 0.31894 0.33204 0.34201 0.34428 Eigenvalues --- 0.34537 0.34658 0.34708 0.34845 0.35189 Eigenvalues --- 0.35281 0.35435 0.35497 0.35532 0.35556 Eigenvalues --- 0.35635 0.35693 0.35749 0.35995 0.36134 Eigenvalues --- 0.36176 0.40562 0.40991 0.41519 0.41968 Eigenvalues --- 0.42326 0.42852 0.43924 0.44566 0.45437 Eigenvalues --- 0.45663 0.46151 0.46632 0.46932 0.47135 Eigenvalues --- 0.47238 0.48063 0.49218 0.49464 0.50900 Eigenvalues --- 0.51572 0.52991 0.53563 0.54804 0.59561 Eigenvalues --- 0.62453 0.63905 1.25461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.92633633D-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= 1.09928046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.184077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801138 2.573672 2 9 0 -3.571810 -1.088429 1.762076 3 9 0 -7.055753 -1.114360 -1.388151 4 8 0 -0.881491 0.248943 -1.298829 5 7 0 -2.097699 2.061160 0.693428 6 7 0 1.545451 -1.031312 0.247033 7 7 0 -1.780924 2.763222 -0.430096 8 7 0 -3.429276 3.811262 0.714020 9 7 0 8.644192 1.043170 -1.642081 10 6 0 -1.567085 -0.226784 -0.158139 11 6 0 -0.895875 -1.588488 0.252278 12 6 0 -1.417776 0.807717 0.993751 13 6 0 -3.056455 -0.467854 -0.479199 14 6 0 -0.813844 -2.555117 -0.943449 15 6 0 0.473757 -1.417735 0.869468 16 6 0 -3.985249 -0.883651 0.479317 17 6 0 -3.549055 -0.283564 -1.777166 18 6 0 2.657255 -1.002418 1.071297 19 6 0 -5.327664 -1.107732 0.209038 20 6 0 -4.888876 -0.495676 -2.100927 21 6 0 -3.082343 2.703243 1.354394 22 6 0 2.414601 -1.387433 2.368540 23 6 0 -5.757328 -0.904321 -1.097023 24 6 0 3.950186 -0.573005 0.507602 25 6 0 -2.610175 3.797926 -0.369608 26 6 0 5.138497 -0.616837 1.258695 27 6 0 4.007936 -0.103710 -0.816650 28 6 0 6.344644 -0.202551 0.711587 29 6 0 5.210075 0.312432 -1.373787 30 6 0 6.390329 0.267277 -0.612928 31 6 0 7.633470 0.695266 -1.181395 32 1 0 -1.542248 -2.027665 1.017403 33 1 0 -0.355617 1.018414 1.134292 34 1 0 -1.835899 0.425660 1.924258 35 1 0 -0.157222 -2.147936 -1.712951 36 1 0 -1.803879 -2.721145 -1.375102 37 1 0 -0.415025 -3.519412 -0.617065 38 1 0 -1.049492 1.210158 -1.366280 39 1 0 -2.849500 0.027226 -2.543517 40 1 0 -6.008121 -1.427821 0.988357 41 1 0 -5.258933 -0.349821 -3.109123 42 1 0 -3.501929 2.336902 2.280666 43 1 0 3.102667 -1.446897 3.198624 44 1 0 -2.616104 4.564909 -1.131414 45 1 0 5.127387 -0.983403 2.279594 46 1 0 3.094380 -0.069949 -1.398036 47 1 0 7.254726 -0.241977 1.300112 48 1 0 5.242798 0.674066 -2.395808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676221 4.288999 6.323613 0.000000 5 N 5.154886 3.637983 6.244934 2.955060 0.000000 6 N 2.575969 5.337132 8.755652 3.149411 4.799499 7 N 6.022556 4.779969 6.616444 2.808074 1.362183 8 N 7.241514 5.012554 6.467782 4.820050 2.199176 9 N 9.388878 12.859342 15.849533 9.564897 11.039888 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854687 3.112905 6.392175 2.404639 3.867677 12 C 3.742960 2.970783 6.415187 2.419866 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947910 14 C 3.923029 4.132482 6.421446 2.827299 5.063364 15 C 1.768805 4.155935 7.866537 3.052216 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267840 10.020177 4.439159 5.669028 19 C 6.559980 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704944 21 C 6.039658 3.844809 6.154969 4.231658 1.348581 22 C 1.725638 6.024477 10.191904 5.195339 5.921119 23 C 7.526504 3.603448 1.347137 5.014432 5.039115 24 C 4.000753 7.643283 11.181128 5.223399 6.599262 25 C 7.163514 5.417129 6.703071 4.055500 2.099770 26 C 4.730119 8.737576 12.488116 6.597784 7.736519 27 C 4.997735 8.066725 11.124444 4.925785 6.651750 28 C 6.107512 10.011212 13.594519 7.514164 8.740588 29 C 6.318622 9.429610 12.348541 6.092358 7.793265 30 C 6.798876 10.330672 13.539092 7.304120 8.773323 31 C 8.227311 11.721940 14.801715 8.527459 10.003813 32 H 2.781434 2.357079 6.084370 3.314283 4.139079 33 H 3.353844 3.895741 7.470159 2.605515 2.077627 34 H 3.475204 2.309146 6.371075 3.366068 2.063576 35 H 4.395669 4.985758 6.983088 2.537930 5.222317 36 H 4.792829 3.953888 5.492186 3.110954 5.218772 37 H 3.807226 4.640612 7.104795 3.857835 5.974242 38 H 5.275995 4.629492 6.440422 0.978115 2.462791 39 H 6.519094 4.506057 4.508953 2.339116 3.896140 40 H 6.953445 2.578652 2.616023 5.858762 5.248941 41 H 8.398245 5.207735 2.602850 4.774691 5.501420 42 H 5.941737 3.465070 6.164503 4.902963 2.137105 43 H 2.458085 6.836725 11.150900 6.243114 6.754722 44 H 8.099237 6.422296 7.213217 4.654512 3.141266 45 H 4.460954 8.715210 12.723930 7.101437 7.999197 46 H 4.925314 7.447261 10.203730 3.989873 5.989452 47 H 6.807331 10.869396 14.586899 8.555322 9.650925 48 H 7.140769 9.904125 12.468689 6.236266 8.083953 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958196 2.263724 0.000000 9 N 7.633109 10.635344 12.608813 0.000000 10 C 3.240264 3.009954 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982359 10.076065 1.572642 12 C 3.566557 2.446062 3.625694 10.404145 1.555421 13 C 4.692807 3.474082 4.457981 11.854983 1.542536 14 C 3.050492 5.429872 7.079439 10.143481 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357266 4.733540 12.950511 2.585603 17 C 5.532676 3.771445 4.794576 12.265959 2.559821 18 C 1.384324 6.010962 7.768205 6.884059 4.467457 19 C 6.873645 5.288870 5.296733 14.257130 3.879799 20 C 6.870253 4.803276 5.348277 13.628004 3.857593 21 C 6.048935 2.209455 1.325951 12.216641 3.628887 22 C 2.320137 6.531672 7.994670 7.797481 4.856443 23 C 7.426520 5.450454 5.562052 14.542819 4.347263 24 C 2.461847 6.697411 8.586085 5.409885 5.568066 25 C 6.400860 1.327376 1.358438 11.656270 4.163058 26 C 3.755693 7.883857 9.659785 4.843554 6.864720 27 C 2.838256 6.471448 8.542955 4.846807 5.615126 28 C 4.892332 8.724914 10.565993 3.518450 7.959426 29 C 4.226366 7.467998 9.551917 3.521238 6.906406 30 C 5.089077 8.545908 10.523557 2.596356 7.985697 31 C 6.487330 9.668077 11.648449 1.163970 9.303087 32 H 3.334677 5.010471 6.143775 10.966606 2.150741 33 H 2.933029 2.742840 4.174207 9.418355 2.165306 34 H 4.045908 3.318163 3.932662 11.087488 2.198709 35 H 2.826213 5.329315 7.218626 9.362321 2.845344 36 H 4.087159 5.565236 7.048310 11.108714 2.785482 37 H 3.283409 6.432118 8.037181 10.194961 3.518417 38 H 3.789551 1.955363 4.093502 9.699044 1.947386 39 H 5.312557 3.618574 5.026590 11.573663 2.720136 40 H 7.600213 6.119318 5.845827 15.090238 4.741281 41 H 7.617601 5.381893 5.939586 14.049537 4.727916 42 H 6.399732 3.239110 2.152532 12.829260 4.032849 43 H 3.362963 7.398796 8.745728 7.767970 5.879040 44 H 7.108892 2.106050 2.152872 11.809220 5.000803 45 H 4.118721 8.312905 9.932588 5.643975 7.164563 46 H 2.455535 5.721221 7.879255 5.665598 4.826096 47 H 5.858997 9.678214 11.442034 3.498388 8.941536 48 H 4.854204 7.586915 9.732311 3.503401 7.224486 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856924 4.507792 17 C 3.586201 3.662135 1.400478 3.651906 4.947124 18 C 3.693102 4.459650 5.944433 4.303325 2.231790 19 C 4.457998 4.424019 2.457947 4.878290 5.847115 20 C 4.761918 4.829534 2.447150 4.710301 6.199296 21 C 4.941079 2.548306 3.663139 6.170617 5.464747 22 C 3.934240 4.625564 6.236000 4.770284 2.452552 23 C 5.091407 5.112155 2.804804 5.214091 6.554167 24 C 4.957893 5.563969 7.076571 5.360065 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194403 6.714482 8.378527 6.636018 4.748972 27 C 5.233979 5.791943 7.081815 5.410641 4.130385 28 C 7.386265 7.832970 9.479928 7.714770 5.997410 29 C 6.598500 7.055420 8.351326 6.685478 5.518911 30 C 7.568435 7.989993 9.476288 7.744369 6.327921 31 C 8.945428 9.309616 10.775919 9.054210 7.741596 32 H 1.093659 2.838211 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781358 1.089329 2.839847 4.260677 3.137706 35 H 2.172721 4.201323 3.570767 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796263 3.771562 39 H 3.774077 3.895031 2.132920 3.656858 4.977993 40 H 5.167465 5.105775 3.433306 5.655367 6.482976 41 H 5.645315 5.738289 3.432396 5.414082 7.059274 42 H 5.129772 2.887603 3.960045 6.446127 5.647553 43 H 4.968837 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093918 7.346989 7.024443 45 H 6.384029 6.906567 8.651705 6.939489 4.881944 46 H 4.577295 5.181746 6.231803 4.653700 3.718302 47 H 8.327265 8.741167 10.466013 8.688268 6.895608 48 H 7.057961 7.474638 8.593892 7.015688 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866497 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800896 4.352644 6.837766 4.569118 5.043401 22 C 6.691863 7.346469 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941563 7.844907 1.474387 9.298041 9.216258 25 C 4.952643 4.418290 7.270855 5.637825 5.159939 26 C 9.160860 9.208751 2.518006 10.530113 10.575913 27 C 8.135038 7.619912 2.489249 9.445291 8.997570 28 C 10.354928 10.202243 3.790253 11.718135 11.583960 29 C 9.456140 8.788645 3.771493 10.750169 10.157291 30 C 10.496201 10.022486 4.287724 11.826987 11.402486 31 C 11.842532 11.241082 5.720094 13.159601 12.612415 32 H 2.750737 3.857302 4.323177 3.978580 4.823991 33 H 4.149828 4.513290 3.628378 5.486150 5.771443 34 H 2.902043 4.139861 4.791177 4.181590 5.135333 35 H 4.588927 3.870987 4.121350 5.613336 5.026832 36 H 3.402003 3.024747 5.370345 4.186844 3.872562 37 H 4.571191 4.651741 4.315638 5.534679 5.600015 38 H 4.050794 2.940723 4.957545 5.114391 4.265025 39 H 3.355168 1.083172 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721615 4.830638 7.109794 4.414800 5.398655 43 H 7.612517 8.387922 2.218439 8.951152 9.636120 44 H 5.844299 4.979467 7.978433 6.428704 5.631605 45 H 9.289299 9.603527 2.749890 10.658834 10.943142 46 H 7.369376 6.657673 2.675478 8.636580 8.025439 47 H 11.288156 11.233569 4.665551 12.659246 12.613425 48 H 9.790284 8.865464 4.638582 11.031531 10.203238 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804314 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704808 7.931763 0.000000 26 C 8.866470 3.040589 11.151281 1.406465 9.065507 27 C 7.928712 3.785775 9.802039 1.406135 7.695583 28 C 9.885592 4.426587 12.256480 2.431518 9.867197 29 C 9.051140 4.970837 11.038162 2.431243 8.620519 30 C 9.976762 5.237712 12.213622 2.813531 9.671285 31 C 11.193339 6.646523 13.486262 4.245916 10.733953 32 H 4.986677 4.229908 4.847639 5.704626 6.082909 33 H 3.212807 3.871120 6.152574 4.633064 3.882066 34 H 2.658149 4.642353 5.125875 6.040117 4.151326 35 H 6.441962 4.883770 5.769501 4.927683 6.570755 36 H 6.205530 5.795621 4.359810 6.424044 6.645256 37 H 7.051431 4.633137 5.967350 5.385282 7.643518 38 H 3.709967 5.718068 5.167905 5.629199 3.182080 39 H 4.733814 7.337597 3.378697 7.476986 4.359052 40 H 5.075417 8.535151 2.164661 10.006484 6.379542 41 H 5.829386 9.484964 2.145790 9.896382 5.632466 42 H 1.080850 6.991689 5.196262 8.194225 3.154959 43 H 7.673277 1.079819 9.861363 2.953570 8.536803 44 H 3.140449 8.543304 6.307214 8.497099 1.081040 45 H 9.046934 2.744150 11.396702 2.166607 9.473608 46 H 7.308787 4.047833 8.896040 2.148702 6.968506 47 H 10.748593 5.087280 13.247585 3.414328 10.790044 48 H 9.353584 5.911639 11.188428 3.414062 8.690982 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832350 6.153852 8.101089 7.535762 8.417275 33 H 5.733655 4.909779 6.823703 6.145388 7.008906 34 H 7.083217 6.476358 8.293763 7.780467 8.610065 35 H 6.262553 4.725543 7.206745 5.914077 7.064964 36 H 7.717615 6.398440 8.780434 7.641867 8.755376 37 H 6.541026 5.591908 7.645915 6.848168 7.787931 38 H 6.965602 5.254134 7.809388 6.323618 7.537075 39 H 8.870159 7.072739 9.756064 8.149009 9.442416 40 H 11.179351 10.263173 12.416469 11.595522 12.615825 41 H 11.280765 9.549391 12.217304 10.632501 11.929672 42 H 9.188360 8.482218 10.289112 9.661910 10.512516 43 H 2.932052 4.329675 4.271319 5.333230 5.317428 44 H 9.627925 8.110055 10.316023 8.910184 9.992712 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271139 0.000000 34 H 9.969288 2.631999 1.779506 0.000000 35 H 8.310308 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102761 2.483431 4.864427 4.903142 1.774367 38 H 8.700179 4.050710 2.602132 3.472970 3.491865 39 H 10.592181 4.314121 4.552822 4.598604 3.559429 40 H 13.975276 4.506072 6.160858 4.660338 6.484494 41 H 13.077552 5.801476 6.627303 6.136242 5.586588 42 H 11.776159 4.948295 3.598870 2.560377 6.873850 43 H 6.655945 5.164325 4.722176 5.433222 5.936488 44 H 10.955838 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867870 5.948303 7.113302 6.724852 46 H 4.608234 5.582590 4.415846 5.965812 3.871707 47 H 2.679506 8.980833 7.715788 9.136452 8.224852 48 H 2.681522 8.061402 6.627399 8.296543 6.131084 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164184 4.713442 2.454637 0.000000 40 H 4.993423 6.183434 6.090259 4.956631 0.000000 41 H 4.535130 6.302389 4.815644 2.503486 4.302640 42 H 6.467755 7.226495 4.536983 5.388229 4.703638 43 H 6.827654 5.588287 6.718535 8.400804 9.375079 44 H 7.335236 8.394377 3.709958 4.758054 7.205001 45 H 8.026144 6.748356 7.500530 9.376273 11.218928 46 H 5.569767 4.982433 4.337207 6.054030 9.507588 47 H 9.765315 8.558168 8.841854 10.813942 13.319405 48 H 7.888279 7.263618 6.398456 8.119452 11.935396 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531267 7.666842 0.000000 44 H 5.920342 4.170250 9.359241 0.000000 45 H 11.718162 9.246054 2.271329 10.118320 0.000000 46 H 8.531353 7.926984 4.798472 7.359527 4.300287 47 H 13.268181 11.104851 4.721840 11.245077 2.456556 48 H 10.575609 10.055082 6.354235 8.860005 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566170772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3355 3006. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3163 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000151 -0.000000835 -0.000000545 2 9 0.000000113 -0.000000847 -0.000000206 3 9 -0.000000014 -0.000000093 -0.000000141 4 8 -0.000000083 0.000000290 0.000000093 5 7 -0.000000330 -0.000000359 0.000000873 6 7 -0.000000045 -0.000000067 -0.000000214 7 7 -0.000000095 0.000000086 0.000000815 8 7 -0.000000218 -0.000000647 0.000001387 9 7 -0.000000217 0.000001175 0.000000143 10 6 0.000000041 -0.000000143 0.000000061 11 6 0.000000125 -0.000000116 -0.000000435 12 6 0.000000010 -0.000000532 0.000000252 13 6 0.000000023 -0.000000066 -0.000000067 14 6 0.000000182 0.000000222 -0.000000797 15 6 0.000000285 -0.000000135 -0.000000610 16 6 0.000000095 -0.000000473 -0.000000066 17 6 -0.000000067 0.000000329 0.000000009 18 6 0.000000085 -0.000000069 -0.000000465 19 6 -0.000000025 -0.000000478 -0.000000249 20 6 -0.000000090 0.000000295 0.000000020 21 6 -0.000000179 -0.000000525 0.000000990 22 6 0.000000159 -0.000000621 -0.000000455 23 6 0.000000170 -0.000000076 -0.000000018 24 6 0.000000079 0.000000131 -0.000000255 25 6 -0.000000389 -0.000000099 0.000001463 26 6 0.000000128 0.000000013 -0.000000363 27 6 -0.000000048 0.000000573 -0.000000163 28 6 -0.000000054 0.000000264 -0.000000270 29 6 0.000000008 0.000000826 0.000000042 30 6 -0.000000040 0.000000700 -0.000000081 31 6 -0.000000035 0.000000988 0.000000005 32 1 0.000000201 -0.000000462 -0.000000562 33 1 -0.000000025 -0.000000367 0.000000385 34 1 -0.000000025 -0.000000780 0.000000242 35 1 0.000000093 0.000000549 -0.000000645 36 1 0.000000154 0.000000302 -0.000000813 37 1 0.000000236 0.000000163 -0.000001111 38 1 -0.000000127 0.000000435 0.000000461 39 1 -0.000000054 0.000000618 0.000000124 40 1 0.000000163 -0.000000785 -0.000000247 41 1 -0.000000072 0.000000609 0.000000082 42 1 -0.000000121 -0.000000986 0.000000879 43 1 0.000000253 -0.000000809 -0.000000500 44 1 -0.000000391 0.000000145 0.000001614 45 1 0.000000129 -0.000000346 -0.000000406 46 1 -0.000000046 0.000000684 -0.000000086 47 1 0.000000050 0.000000138 -0.000000252 48 1 -0.000000142 0.000001179 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001614 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000033 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 73 DE= -1.36D-12 DEPred=-4.18D-12 R= 3.26D-01 Trust test= 3.26D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00241 0.00311 0.00469 0.00571 Eigenvalues --- 0.00691 0.00956 0.01219 0.01414 0.01455 Eigenvalues --- 0.01748 0.01843 0.01928 0.02000 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02125 0.02130 Eigenvalues --- 0.02141 0.02150 0.02162 0.02186 0.02193 Eigenvalues --- 0.02203 0.02228 0.02234 0.02256 0.02385 Eigenvalues --- 0.02444 0.02571 0.02702 0.02874 0.03812 Eigenvalues --- 0.04745 0.04873 0.05193 0.05528 0.05609 Eigenvalues --- 0.05622 0.05822 0.05948 0.06408 0.07180 Eigenvalues --- 0.07807 0.08085 0.08264 0.09415 0.12319 Eigenvalues --- 0.14058 0.15127 0.15335 0.15970 0.15994 Eigenvalues --- 0.16001 0.16005 0.16008 0.16010 0.16012 Eigenvalues --- 0.16016 0.16098 0.16114 0.16438 0.17370 Eigenvalues --- 0.18064 0.18700 0.19948 0.20856 0.21956 Eigenvalues --- 0.22433 0.22710 0.23063 0.23947 0.24109 Eigenvalues --- 0.24175 0.24451 0.24793 0.24939 0.25011 Eigenvalues --- 0.25177 0.25693 0.25765 0.26057 0.26530 Eigenvalues --- 0.27119 0.27327 0.28140 0.29135 0.30815 Eigenvalues --- 0.31691 0.31905 0.33093 0.34249 0.34427 Eigenvalues --- 0.34538 0.34656 0.34710 0.34843 0.35189 Eigenvalues --- 0.35280 0.35435 0.35495 0.35530 0.35553 Eigenvalues --- 0.35637 0.35708 0.35749 0.35988 0.36128 Eigenvalues --- 0.36148 0.40496 0.40974 0.41524 0.41961 Eigenvalues --- 0.42427 0.42851 0.44012 0.44465 0.45437 Eigenvalues --- 0.45657 0.46162 0.46663 0.46921 0.47131 Eigenvalues --- 0.47232 0.48052 0.49191 0.49494 0.51059 Eigenvalues --- 0.51566 0.53027 0.53532 0.54816 0.59507 Eigenvalues --- 0.62633 0.63861 1.25485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.18987738D-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= 1.03132666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 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0.00000 0.00000 -0.00825 D85 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D86 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13631 D87 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D88 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -3.05551 -0.00000 0.00000 -0.00006 -0.00006 -3.05556 D90 0.08706 -0.00000 0.00000 -0.00006 -0.00006 0.08701 D91 0.09070 -0.00000 0.00000 -0.00006 -0.00006 0.09064 D92 -3.04991 -0.00000 0.00000 -0.00006 -0.00006 -3.04997 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 -0.00001 -0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.137713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801159 2.573661 2 9 0 -3.571807 -1.088438 1.762073 3 9 0 -7.055758 -1.114346 -1.388146 4 8 0 -0.881494 0.248945 -1.298832 5 7 0 -2.097695 2.061156 0.693436 6 7 0 1.545450 -1.031313 0.247028 7 7 0 -1.780921 2.763223 -0.430085 8 7 0 -3.429268 3.811260 0.714039 9 7 0 8.644193 1.043170 -1.642079 10 6 0 -1.567085 -0.226785 -0.158142 11 6 0 -0.895876 -1.588492 0.252268 12 6 0 -1.417773 0.807711 0.993752 13 6 0 -3.056457 -0.467852 -0.479200 14 6 0 -0.813846 -2.555115 -0.943463 15 6 0 0.473756 -1.417743 0.869459 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549060 -0.283554 -1.777165 18 6 0 2.657254 -1.002422 1.071293 19 6 0 -5.327665 -1.107730 0.209039 20 6 0 -4.888881 -0.495662 -2.100924 21 6 0 -3.082335 2.703239 1.354407 22 6 0 2.414600 -1.387448 2.368532 23 6 0 -5.757332 -0.904310 -1.097020 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610169 3.797929 -0.369591 26 6 0 5.138484 -0.616776 1.258715 27 6 0 4.007947 -0.103766 -0.816670 28 6 0 6.344632 -0.202490 0.711609 29 6 0 5.210086 0.312375 -1.373807 30 6 0 6.390329 0.267278 -0.612927 31 6 0 7.633470 0.695267 -1.181393 32 1 0 -1.542248 -2.027672 1.017391 33 1 0 -0.355614 1.018406 1.134293 34 1 0 -1.835896 0.425649 1.924258 35 1 0 -0.157223 -2.147931 -1.712964 36 1 0 -1.803881 -2.721140 -1.375117 37 1 0 -0.415028 -3.519413 -0.617084 38 1 0 -1.049492 1.210162 -1.366278 39 1 0 -2.849505 0.027240 -2.543516 40 1 0 -6.008121 -1.427823 0.988358 41 1 0 -5.258940 -0.349800 -3.109118 42 1 0 -3.501921 2.336895 2.280678 43 1 0 3.102666 -1.446924 3.198615 44 1 0 -2.616098 4.564915 -1.131393 45 1 0 5.127365 -0.983290 2.279633 46 1 0 3.094400 -0.070049 -1.398072 47 1 0 7.254704 -0.241869 1.300152 48 1 0 5.242818 0.673964 -2.395843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676225 4.289000 6.323612 0.000000 5 N 5.154888 3.637985 6.244932 2.955061 0.000000 6 N 2.575969 5.337129 8.755654 3.149413 4.799495 7 N 6.022559 4.779972 6.616444 2.808075 1.362184 8 N 7.241516 5.012558 6.467782 4.820051 2.199176 9 N 9.388879 12.859341 15.849536 9.564900 11.039886 10 C 3.913957 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112904 6.392177 2.404640 3.867677 12 C 3.742962 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421450 2.827298 5.063365 15 C 1.768805 4.155934 7.866538 3.052218 4.329675 16 C 5.260095 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761931 3.702430 18 C 2.554503 6.267836 10.020178 4.439161 5.669024 19 C 6.559977 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039659 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024472 10.191903 5.195342 5.921117 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643280 11.181130 5.223401 6.599256 25 C 7.163517 5.417132 6.703071 4.055501 2.099770 26 C 4.730119 8.737563 12.488114 6.597777 7.736482 27 C 4.997736 8.066732 11.124451 4.925801 6.651780 28 C 6.107512 10.011201 13.594517 7.514157 8.740556 29 C 6.318624 9.429616 12.348549 6.092371 7.793291 30 C 6.798877 10.330670 13.539095 7.304122 8.773319 31 C 8.227313 11.721938 14.801718 8.527462 10.003810 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353848 3.895741 7.470158 2.605516 2.077627 34 H 3.475205 2.309145 6.371072 3.366068 2.063575 35 H 4.395667 4.985759 6.983093 2.537930 5.222318 36 H 4.792827 3.953889 5.492192 3.110952 5.218773 37 H 3.807223 4.640612 7.104800 3.857835 5.974243 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953442 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941739 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836721 11.150899 6.243118 6.754724 44 H 8.099240 6.422300 7.213218 4.654513 3.141266 45 H 4.460954 8.715189 12.723925 7.101422 7.999136 46 H 4.925316 7.447278 10.203742 3.989904 5.989515 47 H 6.807331 10.869379 14.586894 8.555310 9.650876 48 H 7.140771 9.904138 12.468700 6.236287 8.084002 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635342 12.608809 0.000000 10 C 3.240263 3.009955 4.531472 10.396396 0.000000 11 C 2.504106 4.492921 5.982360 10.076065 1.572642 12 C 3.566553 2.446062 3.625694 10.404144 1.555421 13 C 4.692808 3.474083 4.457983 11.854985 1.542537 14 C 3.050495 5.429872 7.079440 10.143481 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950511 2.585603 17 C 5.532679 3.771444 4.794575 12.265963 2.559821 18 C 1.384325 6.010958 7.768199 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257132 3.879799 20 C 6.870256 4.803275 5.348277 13.628009 3.857593 21 C 6.048931 2.209455 1.325951 12.216637 3.628888 22 C 2.320137 6.531671 7.994667 7.797482 4.856443 23 C 7.426522 5.450454 5.562052 14.542822 4.347263 24 C 2.461847 6.697405 8.586076 5.409885 5.568065 25 C 6.400856 1.327376 1.358438 11.656267 4.163059 26 C 3.755695 7.883819 9.659738 4.843554 6.864710 27 C 2.838254 6.471481 8.542989 4.846807 5.615138 28 C 4.892333 8.724880 10.565950 3.518451 7.959417 29 C 4.226365 7.468028 9.551949 3.521238 6.906416 30 C 5.089077 8.545905 10.523551 2.596356 7.985697 31 C 6.487330 9.668075 11.648444 1.163970 9.303088 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933024 2.742840 4.174207 9.418352 2.165306 34 H 4.045904 3.318163 3.932661 11.087486 2.198709 35 H 2.826216 5.329316 7.218627 9.362321 2.845344 36 H 4.087161 5.565236 7.048313 11.108714 2.785481 37 H 3.283413 6.432118 8.037182 10.194962 3.518417 38 H 3.789550 1.955363 4.093503 9.699045 1.947386 39 H 5.312561 3.618572 5.026589 11.573668 2.720136 40 H 7.600212 6.119319 5.845830 15.090238 4.741281 41 H 7.617605 5.381891 5.939584 14.049544 4.727916 42 H 6.399727 3.239110 2.152531 12.829256 4.032851 43 H 3.362963 7.398799 8.745729 7.767973 5.879041 44 H 7.108889 2.106050 2.152872 11.809218 5.000804 45 H 4.118726 8.312843 9.932510 5.643974 7.164545 46 H 2.455530 5.721292 7.879328 5.665598 4.826120 47 H 5.858999 9.678162 11.441968 3.498388 8.941522 48 H 4.854201 7.586970 9.732372 3.503402 7.224503 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947126 18 C 3.693103 4.459646 5.944433 4.303328 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663141 6.170619 5.464746 22 C 3.934239 4.625562 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563963 7.076571 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194406 6.714453 8.378519 6.636036 4.748974 27 C 5.233977 5.791965 7.081825 5.410626 4.130384 28 C 7.386267 7.832946 9.479921 7.714785 5.997411 29 C 6.598498 7.055438 8.351336 6.685465 5.518910 30 C 7.568435 7.989990 9.476289 7.744371 6.327921 31 C 8.945428 9.309614 10.775920 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158977 2.587046 34 H 2.781358 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482975 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129773 2.887603 3.960046 6.446129 5.647552 43 H 4.968836 5.511730 7.240144 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346990 7.024443 45 H 6.384035 6.906519 8.651692 6.939522 4.881948 46 H 4.577290 5.181794 6.231822 4.653665 3.718299 47 H 8.327269 8.741131 10.466002 8.688292 6.895609 48 H 7.057957 7.474672 8.593907 7.015664 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352644 6.837760 4.569120 5.043400 22 C 6.691861 7.346470 1.374757 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216261 25 C 4.952646 4.418290 7.270850 5.637826 5.159938 26 C 9.160850 9.208747 2.518006 10.530106 10.575911 27 C 8.135046 7.619923 2.489249 9.445299 8.997579 28 C 10.354920 10.202240 3.790254 11.718129 11.583959 29 C 9.456147 8.788655 3.771493 10.750176 10.157301 30 C 10.496201 10.022490 4.287725 11.826988 11.402490 31 C 11.842532 11.241086 5.720094 13.159602 12.612420 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628372 5.486150 5.771442 34 H 2.902042 4.139859 4.791172 4.181588 5.135331 35 H 4.588929 3.870992 4.121353 5.613340 5.026838 36 H 3.402006 3.024751 5.370348 4.186848 3.872567 37 H 4.571192 4.651744 4.315643 5.534681 5.600019 38 H 4.050796 2.940724 4.957544 5.114393 4.265026 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830638 7.109787 4.414801 5.398654 43 H 7.612515 8.387924 2.218439 8.951150 9.636121 44 H 5.844302 4.979467 7.978428 6.428706 5.631605 45 H 9.289283 9.603520 2.749891 10.658822 10.943137 46 H 7.369393 6.657691 2.675478 8.636594 8.025454 47 H 11.288144 11.233563 4.665551 12.659236 12.613421 48 H 9.790297 8.865479 4.638583 11.031544 10.203251 21 22 23 24 25 21 C 0.000000 22 C 6.926649 0.000000 23 C 5.116592 8.889541 0.000000 24 C 7.804305 2.546450 9.844818 0.000000 25 C 2.096058 7.722289 5.704809 7.931756 0.000000 26 C 8.866427 3.040588 11.151277 1.406466 9.065463 27 C 7.928743 3.785777 9.802048 1.406135 7.695619 28 C 9.885553 4.426587 12.256477 2.431518 9.867157 29 C 9.051168 4.970840 11.038170 2.431243 8.620552 30 C 9.976757 5.237713 12.213624 2.813532 9.671280 31 C 11.193334 6.646524 13.486265 4.245917 10.733949 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871119 6.152573 4.633058 3.882066 34 H 2.658149 4.642350 5.125873 6.040112 4.151326 35 H 6.441964 4.883771 5.769506 4.927687 6.570756 36 H 6.205533 5.795621 4.359815 6.424047 6.645257 37 H 7.051432 4.633138 5.967354 5.385287 7.643519 38 H 3.709968 5.718069 5.167906 5.629197 3.182081 39 H 4.733813 7.337599 3.378697 7.476990 4.359051 40 H 5.075419 8.535147 2.164661 10.006482 6.379544 41 H 5.829384 9.484966 2.145790 9.896386 5.632464 42 H 1.080850 6.991685 5.196261 8.194216 3.154959 43 H 7.673278 1.079819 9.861362 2.953571 8.536805 44 H 3.140449 8.543303 6.307215 8.497092 1.081039 45 H 9.046862 2.744147 11.396695 2.166607 9.473535 46 H 7.308853 4.047836 8.896054 2.148702 6.968582 47 H 10.748534 5.087278 13.247579 3.414328 10.789982 48 H 9.353637 5.911642 11.188440 3.414062 8.691045 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832353 6.153849 8.101091 7.535759 8.417274 33 H 5.733621 4.909805 6.823675 6.145409 7.008902 34 H 7.083190 6.476378 8.293739 7.780484 8.610062 35 H 6.262573 4.725525 7.206761 5.914062 7.064966 36 H 7.717633 6.398425 8.780449 7.641855 8.755378 37 H 6.541056 5.591885 7.645940 6.848148 7.787934 38 H 6.965582 5.254156 7.809370 6.323637 7.537074 39 H 8.870157 7.072751 9.756063 8.149020 9.442421 40 H 11.179342 10.263180 12.416462 11.595528 12.615825 41 H 11.280766 9.549400 12.217305 10.632511 11.929678 42 H 9.188317 8.482246 10.289074 9.661936 10.512510 43 H 2.932049 4.329679 4.271318 5.333235 5.317431 44 H 9.627881 8.110093 10.315982 8.910220 9.992708 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271140 0.000000 34 H 9.969286 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730625 4.559516 1.776004 37 H 9.102763 2.483430 4.864426 4.903142 1.774367 38 H 8.700180 4.050710 2.602132 3.472969 3.491865 39 H 10.592186 4.314122 4.552821 4.598601 3.559434 40 H 13.975276 4.506071 6.160858 4.660336 6.484497 41 H 13.077559 5.801477 6.627302 6.136239 5.586595 42 H 11.776154 4.948298 3.598869 2.560377 6.873852 43 H 6.655948 5.164323 4.722178 5.433223 5.936488 44 H 10.955835 7.016597 4.777118 5.203772 7.172628 45 H 4.590950 6.867876 5.948247 7.113256 6.724885 46 H 4.608234 5.582585 4.415903 5.965854 3.871666 47 H 2.679506 8.980836 7.715746 9.136416 8.224877 48 H 2.681522 8.061398 6.627438 8.296573 6.131057 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993427 6.183436 6.090261 4.956631 0.000000 41 H 4.535135 6.302394 4.815645 2.503486 4.302640 42 H 6.467758 7.226497 4.536984 5.388227 4.703640 43 H 6.827653 5.588286 6.718538 8.400807 9.375075 44 H 7.335237 8.394378 3.709959 4.758053 7.205003 45 H 8.026175 6.748407 7.500497 9.376267 11.218915 46 H 5.569736 4.982382 4.337256 6.054049 9.507601 47 H 9.765337 8.558205 8.841827 10.813937 13.319393 48 H 7.888256 7.263581 6.398490 8.119468 11.935407 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666841 0.000000 44 H 5.920341 4.170250 9.359243 0.000000 45 H 11.718160 9.245983 2.271319 10.118246 0.000000 46 H 8.531367 7.927044 4.798477 7.359606 4.300288 47 H 13.268180 11.104793 4.721837 11.245013 2.456555 48 H 10.575622 10.055130 6.354241 8.860073 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564487671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3325 2896. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000253 -0.000000724 -0.000000596 2 9 0.000000141 -0.000000861 -0.000000191 3 9 0.000000019 -0.000000098 -0.000000124 4 8 -0.000000063 0.000000394 0.000000148 5 7 -0.000000031 -0.000000398 0.000000722 6 7 0.000000162 0.000000097 -0.000000377 7 7 -0.000000348 -0.000000055 0.000001073 8 7 -0.000000319 -0.000000385 0.000001313 9 7 -0.000000085 0.000001223 0.000000091 10 6 -0.000000016 -0.000000042 0.000000023 11 6 0.000000131 -0.000000165 -0.000000492 12 6 -0.000000041 -0.000000385 0.000000358 13 6 0.000000004 -0.000000091 -0.000000025 14 6 0.000000127 0.000000268 -0.000000758 15 6 -0.000000004 -0.000000312 -0.000000389 16 6 0.000000104 -0.000000446 -0.000000206 17 6 -0.000000027 0.000000296 0.000000062 18 6 0.000000195 -0.000000185 -0.000000241 19 6 0.000000060 -0.000000485 -0.000000174 20 6 -0.000000010 0.000000314 0.000000011 21 6 -0.000000132 -0.000000791 0.000000988 22 6 0.000000171 -0.000000571 -0.000000582 23 6 0.000000036 -0.000000081 -0.000000080 24 6 -0.000000015 0.000000132 -0.000000327 25 6 -0.000000245 -0.000000072 0.000001324 26 6 0.000000037 -0.000000029 -0.000000327 27 6 -0.000000001 0.000000574 -0.000000055 28 6 0.000000064 0.000000244 -0.000000221 29 6 -0.000000138 0.000000859 -0.000000033 30 6 -0.000000056 0.000000685 -0.000000067 31 6 -0.000000114 0.000000963 0.000000035 32 1 0.000000174 -0.000000459 -0.000000588 33 1 -0.000000086 -0.000000403 0.000000369 34 1 0.000000030 -0.000000765 0.000000225 35 1 0.000000121 0.000000550 -0.000000685 36 1 0.000000160 0.000000310 -0.000000807 37 1 0.000000256 0.000000157 -0.000001104 38 1 -0.000000126 0.000000324 0.000000462 39 1 -0.000000105 0.000000598 0.000000133 40 1 0.000000128 -0.000000787 -0.000000247 41 1 -0.000000071 0.000000607 0.000000079 42 1 -0.000000142 -0.000001033 0.000000944 43 1 0.000000168 -0.000000799 -0.000000574 44 1 -0.000000403 0.000000175 0.000001603 45 1 0.000000142 -0.000000372 -0.000000445 46 1 -0.000000035 0.000000707 -0.000000085 47 1 0.000000055 0.000000124 -0.000000266 48 1 -0.000000125 0.000001193 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001603 RMS 0.000000466 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 0.000000030 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 74 DE= 2.96D-11 DEPred=-8.14D-12 R=-3.63D+00 Trust test=-3.63D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00112 0.00241 0.00298 0.00460 0.00578 Eigenvalues --- 0.00691 0.00956 0.01218 0.01415 0.01454 Eigenvalues --- 0.01748 0.01841 0.01930 0.02000 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02125 0.02130 Eigenvalues --- 0.02141 0.02150 0.02162 0.02185 0.02193 Eigenvalues --- 0.02203 0.02228 0.02234 0.02255 0.02388 Eigenvalues --- 0.02444 0.02588 0.02709 0.02871 0.03812 Eigenvalues --- 0.04738 0.04874 0.05192 0.05529 0.05609 Eigenvalues --- 0.05623 0.05823 0.05948 0.06406 0.07196 Eigenvalues --- 0.07798 0.08083 0.08258 0.09421 0.12305 Eigenvalues --- 0.14097 0.15153 0.15335 0.15970 0.15995 Eigenvalues --- 0.16001 0.16005 0.16007 0.16010 0.16012 Eigenvalues --- 0.16016 0.16100 0.16113 0.16440 0.17369 Eigenvalues --- 0.18045 0.18687 0.20112 0.21016 0.21956 Eigenvalues --- 0.22435 0.22717 0.23045 0.23974 0.24096 Eigenvalues --- 0.24190 0.24455 0.24814 0.24961 0.25022 Eigenvalues --- 0.25179 0.25693 0.25765 0.26067 0.26500 Eigenvalues --- 0.27101 0.27320 0.28149 0.29127 0.30826 Eigenvalues --- 0.31707 0.31905 0.33200 0.34233 0.34429 Eigenvalues --- 0.34537 0.34660 0.34712 0.34844 0.35192 Eigenvalues --- 0.35291 0.35435 0.35502 0.35532 0.35557 Eigenvalues --- 0.35637 0.35698 0.35748 0.36000 0.36136 Eigenvalues --- 0.36170 0.40511 0.40989 0.41548 0.41958 Eigenvalues --- 0.42387 0.42847 0.44015 0.44528 0.45425 Eigenvalues --- 0.45657 0.46153 0.46619 0.46969 0.47144 Eigenvalues --- 0.47226 0.48024 0.49278 0.49487 0.50985 Eigenvalues --- 0.51564 0.53004 0.53557 0.54810 0.59527 Eigenvalues --- 0.62393 0.63902 1.25433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.34966617D-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= 1.12399242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 -0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25021 A60 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09655 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 0.00000 0.00000 -0.00001 -0.00001 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78353 D6 -0.70597 0.00000 0.00000 -0.00001 -0.00001 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99645 0.00000 0.00000 0.00000 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-0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.130896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801137 2.573674 2 9 0 -3.571811 -1.088425 1.762077 3 9 0 -7.055752 -1.114361 -1.388152 4 8 0 -0.881490 0.248942 -1.298829 5 7 0 -2.097699 2.061160 0.693427 6 7 0 1.545451 -1.031311 0.247034 7 7 0 -1.780925 2.763222 -0.430097 8 7 0 -3.429277 3.811261 0.714017 9 7 0 8.644191 1.043172 -1.642081 10 6 0 -1.567084 -0.226784 -0.158138 11 6 0 -0.895875 -1.588488 0.252280 12 6 0 -1.417775 0.807718 0.993751 13 6 0 -3.056455 -0.467853 -0.479199 14 6 0 -0.813845 -2.555118 -0.943446 15 6 0 0.473757 -1.417735 0.869470 16 6 0 -3.985249 -0.883650 0.479318 17 6 0 -3.549054 -0.283566 -1.777167 18 6 0 2.657255 -1.002418 1.071298 19 6 0 -5.327664 -1.107730 0.209038 20 6 0 -4.888874 -0.495679 -2.100928 21 6 0 -3.082343 2.703243 1.354393 22 6 0 2.414602 -1.387432 2.368541 23 6 0 -5.757328 -0.904321 -1.097024 24 6 0 3.950185 -0.573005 0.507602 25 6 0 -2.610176 3.797926 -0.369610 26 6 0 5.138498 -0.616845 1.258691 27 6 0 4.007934 -0.103702 -0.816647 28 6 0 6.344646 -0.202559 0.711584 29 6 0 5.210072 0.312441 -1.373784 30 6 0 6.390328 0.267278 -0.612928 31 6 0 7.633469 0.695268 -1.181395 32 1 0 -1.542249 -2.027663 1.017405 33 1 0 -0.355616 1.018415 1.134291 34 1 0 -1.835897 0.425661 1.924259 35 1 0 -0.157222 -2.147938 -1.712949 36 1 0 -1.803880 -2.721146 -1.375099 37 1 0 -0.415026 -3.519413 -0.617061 38 1 0 -1.049492 1.210157 -1.366282 39 1 0 -2.849498 0.027223 -2.543518 40 1 0 -6.008122 -1.427819 0.988356 41 1 0 -5.258930 -0.349826 -3.109125 42 1 0 -3.501929 2.336902 2.280664 43 1 0 3.102667 -1.446895 3.198624 44 1 0 -2.616106 4.564908 -1.131417 45 1 0 5.127390 -0.983419 2.279588 46 1 0 3.094377 -0.069935 -1.398030 47 1 0 7.254729 -0.241991 1.300107 48 1 0 5.242794 0.674081 -2.395802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456576 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676221 4.288999 6.323613 0.000000 5 N 5.154886 3.637981 6.244934 2.955060 0.000000 6 N 2.575969 5.337132 8.755651 3.149410 4.799498 7 N 6.022557 4.779967 6.616444 2.808075 1.362183 8 N 7.241514 5.012550 6.467781 4.820050 2.199176 9 N 9.388878 12.859342 15.849531 9.564895 11.039886 10 C 3.913956 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112905 6.392174 2.404640 3.867677 12 C 3.742960 2.970783 6.415188 2.419866 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947910 14 C 3.923029 4.132483 6.421444 2.827299 5.063364 15 C 1.768805 4.155936 7.866536 3.052216 4.329675 16 C 5.260098 1.363208 3.601203 3.752051 3.504368 17 C 6.303253 3.629678 3.624705 2.761932 3.702433 18 C 2.554503 6.267841 10.020176 4.439158 5.669028 19 C 6.559980 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704945 21 C 6.039658 3.844806 6.154968 4.231658 1.348581 22 C 1.725638 6.024478 10.191904 5.195338 5.921119 23 C 7.526505 3.603448 1.347137 5.014432 5.039115 24 C 4.000753 7.643284 11.181127 5.223397 6.599262 25 C 7.163514 5.417126 6.703069 4.055501 2.099770 26 C 4.730118 8.737578 12.488116 6.597785 7.736523 27 C 4.997735 8.066723 11.124442 4.925782 6.651744 28 C 6.107511 10.011214 13.594519 7.514164 8.740591 29 C 6.318622 9.429608 12.348539 6.092355 7.793260 30 C 6.798875 10.330672 13.539090 7.304118 8.773322 31 C 8.227311 11.721940 14.801713 8.527457 10.003811 32 H 2.781435 2.357080 6.084369 3.314283 4.139078 33 H 3.353845 3.895741 7.470159 2.605514 2.077627 34 H 3.475203 2.309146 6.371077 3.366068 2.063576 35 H 4.395668 4.985758 6.983086 2.537931 5.222318 36 H 4.792828 3.953888 5.492185 3.110955 5.218773 37 H 3.807225 4.640613 7.104794 3.857835 5.974242 38 H 5.275996 4.629492 6.440421 0.978115 2.462792 39 H 6.519094 4.506057 4.508953 2.339116 3.896141 40 H 6.953447 2.578652 2.616023 5.858762 5.248940 41 H 8.398245 5.207735 2.602850 4.774691 5.501422 42 H 5.941737 3.465066 6.164503 4.902963 2.137105 43 H 2.458085 6.836726 11.150900 6.243113 6.754722 44 H 8.099238 6.422293 7.213215 4.654512 3.141266 45 H 4.460954 8.715213 12.723931 7.101438 7.999205 46 H 4.925314 7.447258 10.203727 3.989868 5.989441 47 H 6.807331 10.869398 14.586899 8.555322 9.650931 48 H 7.140769 9.904122 12.468686 6.236261 8.083944 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958196 2.263724 0.000000 9 N 7.633109 10.635342 12.608812 0.000000 10 C 3.240263 3.009954 4.531470 10.396394 0.000000 11 C 2.504106 4.492920 5.982358 10.076065 1.572642 12 C 3.566556 2.446062 3.625694 10.404143 1.555421 13 C 4.692807 3.474081 4.457979 11.854982 1.542536 14 C 3.050492 5.429872 7.079438 10.143481 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537544 4.357265 4.733537 12.950510 2.585603 17 C 5.532675 3.771445 4.794576 12.265957 2.559821 18 C 1.384324 6.010963 7.768206 6.884059 4.467456 19 C 6.873644 5.288868 5.296730 14.257129 3.879799 20 C 6.870252 4.803276 5.348277 13.628002 3.857593 21 C 6.048935 2.209455 1.325951 12.216640 3.628886 22 C 2.320137 6.531673 7.994671 7.797480 4.856443 23 C 7.426519 5.450454 5.562050 14.542818 4.347264 24 C 2.461847 6.697411 8.586085 5.409884 5.568065 25 C 6.400860 1.327376 1.358438 11.656269 4.163057 26 C 3.755692 7.883862 9.659792 4.843554 6.864721 27 C 2.838257 6.471442 8.542949 4.846807 5.615124 28 C 4.892332 8.724918 10.565998 3.518450 7.959427 29 C 4.226366 7.467993 9.551912 3.521238 6.906404 30 C 5.089077 8.545908 10.523557 2.596356 7.985696 31 C 6.487330 9.668076 11.648448 1.163971 9.303086 32 H 3.334678 5.010470 6.143773 10.966606 2.150741 33 H 2.933028 2.742840 4.174208 9.418352 2.165306 34 H 4.045907 3.318163 3.932662 11.087486 2.198709 35 H 2.826213 5.329316 7.218626 9.362322 2.845344 36 H 4.087159 5.565236 7.048309 11.108715 2.785482 37 H 3.283409 6.432118 8.037180 10.194962 3.518417 38 H 3.789551 1.955363 4.093502 9.699043 1.947385 39 H 5.312556 3.618575 5.026592 11.573661 2.720136 40 H 7.600213 6.119316 5.845824 15.090237 4.741282 41 H 7.617600 5.381894 5.939586 14.049535 4.727916 42 H 6.399731 3.239110 2.152532 12.829259 4.032848 43 H 3.362963 7.398796 8.745729 7.767969 5.879040 44 H 7.108892 2.106050 2.152872 11.809220 5.000802 45 H 4.118720 8.312913 9.932599 5.643975 7.164565 46 H 2.455535 5.721210 7.879244 5.665598 4.826091 47 H 5.858997 9.678220 11.442042 3.498388 8.941538 48 H 4.854204 7.586905 9.732302 3.503402 7.224482 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098628 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856924 4.507793 17 C 3.586200 3.662136 1.400478 3.651905 4.947123 18 C 3.693102 4.459650 5.944433 4.303324 2.231790 19 C 4.457998 4.424019 2.457947 4.878290 5.847115 20 C 4.761918 4.829535 2.447150 4.710299 6.199295 21 C 4.941078 2.548306 3.663138 6.170616 5.464747 22 C 3.934240 4.625564 6.236001 4.770284 2.452552 23 C 5.091407 5.112155 2.804804 5.214090 6.554167 24 C 4.957893 5.563968 7.076570 5.360065 3.595841 25 C 5.686741 3.495985 4.290460 6.627009 6.184584 26 C 6.194402 6.714484 8.378527 6.636015 4.748972 27 C 5.233979 5.791938 7.081813 5.410644 4.130385 28 C 7.386264 7.832972 9.479928 7.714768 5.997409 29 C 6.598500 7.055415 8.351324 6.685481 5.518911 30 C 7.568435 7.989992 9.476287 7.744370 6.327921 31 C 8.945427 9.309614 10.775918 9.054211 7.741596 32 H 1.093659 2.838211 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781358 1.089329 2.839848 4.260676 3.137705 35 H 2.172721 4.201324 3.570767 1.090451 2.756849 36 H 2.180768 4.267717 2.729269 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723372 38 H 3.236627 2.422260 2.762342 3.796263 3.771563 39 H 3.774076 3.895032 2.132920 3.656856 4.977993 40 H 5.167465 5.105775 3.433306 5.655367 6.482977 41 H 5.645314 5.738290 3.432396 5.414080 7.059273 42 H 5.129771 2.887602 3.960043 6.446126 5.647552 43 H 4.968837 5.511728 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093916 7.346989 7.024444 45 H 6.384028 6.906572 8.651707 6.939485 4.881943 46 H 4.577296 5.181738 6.231799 4.653706 3.718302 47 H 8.327265 8.741171 10.466014 8.688265 6.895607 48 H 7.057961 7.474631 8.593888 7.015692 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866496 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201455 2.429627 0.000000 21 C 3.800894 4.352645 6.837767 4.569116 5.043401 22 C 6.691864 7.346469 1.374756 8.042659 8.608840 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941563 7.844905 1.474387 9.298041 9.216257 25 C 4.952641 4.418290 7.270856 5.637822 5.159938 26 C 9.160861 9.208750 2.518006 10.530114 10.575913 27 C 8.135036 7.619910 2.489249 9.445289 8.997568 28 C 10.354929 10.202242 3.790253 11.718135 11.583959 29 C 9.456138 8.788642 3.771492 10.750167 10.157289 30 C 10.496200 10.022485 4.287724 11.826986 11.402484 31 C 11.842531 11.241080 5.720093 13.159600 12.612413 32 H 2.750737 3.857301 4.323177 3.978580 4.823990 33 H 4.149828 4.513290 3.628377 5.486151 5.771443 34 H 2.902044 4.139863 4.791176 4.181591 5.135335 35 H 4.588926 3.870986 4.121350 5.613335 5.026830 36 H 3.402003 3.024746 5.370345 4.186843 3.872561 37 H 4.571191 4.651740 4.315637 5.534678 5.600014 38 H 4.050793 2.940722 4.957546 5.114390 4.265024 39 H 3.355168 1.083172 6.667187 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415447 41 H 3.845016 2.168451 8.975957 3.404313 1.083824 42 H 3.721613 4.830639 7.109794 4.414798 5.398656 43 H 7.612518 8.387922 2.218439 8.951153 9.636120 44 H 5.844296 4.979467 7.978434 6.428701 5.631604 45 H 9.289301 9.603527 2.749890 10.658836 10.943142 46 H 7.369373 6.657669 2.675478 8.636577 8.025436 47 H 11.288158 11.233569 4.665551 12.659247 12.613425 48 H 9.790282 8.865461 4.638582 11.031529 10.203234 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116591 8.889542 0.000000 24 C 7.804314 2.546449 9.844816 0.000000 25 C 2.096058 7.722292 5.704807 7.931764 0.000000 26 C 8.866475 3.040589 11.151281 1.406465 9.065513 27 C 7.928706 3.785775 9.802037 1.406135 7.695578 28 C 9.885596 4.426587 12.256480 2.431518 9.867203 29 C 9.051135 4.970837 11.038159 2.431243 8.620513 30 C 9.976762 5.237711 12.213621 2.813531 9.671285 31 C 11.193338 6.646522 13.486261 4.245916 10.733953 32 H 4.986675 4.229909 4.847638 5.704627 6.082908 33 H 3.212808 3.871121 6.152574 4.633064 3.882067 34 H 2.658149 4.642352 5.125877 6.040116 4.151326 35 H 6.441962 4.883769 5.769500 4.927683 6.570756 36 H 6.205529 5.795620 4.359809 6.424044 6.645256 37 H 7.051430 4.633136 5.967349 5.385281 7.643518 38 H 3.709967 5.718069 5.167904 5.629199 3.182080 39 H 4.733816 7.337596 3.378697 7.476985 4.359054 40 H 5.075415 8.535152 2.164661 10.006484 6.379539 41 H 5.829387 9.484964 2.145790 9.896380 5.632467 42 H 1.080850 6.991689 5.196261 8.194225 3.154959 43 H 7.673278 1.079819 9.861363 2.953570 8.536804 44 H 3.140449 8.543306 6.307212 8.497100 1.081039 45 H 9.046943 2.744150 11.396703 2.166607 9.473618 46 H 7.308777 4.047832 8.896037 2.148702 6.968495 47 H 10.748600 5.087280 13.247585 3.414328 10.790052 48 H 9.353575 5.911639 11.188425 3.414062 8.690972 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832350 6.153853 8.101089 7.535762 8.417275 33 H 5.733659 4.909773 6.823706 6.145382 7.008904 34 H 7.083219 6.476353 8.293764 7.780462 8.610063 35 H 6.262551 4.725546 7.206743 5.914080 7.064964 36 H 7.717613 6.398442 8.780432 7.641870 8.755377 37 H 6.541022 5.591913 7.645912 6.848172 7.787932 38 H 6.965605 5.254130 7.809390 6.323614 7.537074 39 H 8.870158 7.072736 9.756063 8.149006 9.442414 40 H 11.179352 10.263172 12.416470 11.595520 12.615824 41 H 11.280764 9.549388 12.217302 10.632498 11.929670 42 H 9.188364 8.482212 10.289116 9.661905 10.512515 43 H 2.932052 4.329674 4.271319 5.333230 5.317428 44 H 9.627932 8.110050 10.316029 8.910179 9.992713 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271139 0.000000 34 H 9.969286 2.631998 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504684 4.730626 4.559516 1.776005 37 H 9.102762 2.483431 4.864426 4.903141 1.774367 38 H 8.700179 4.050710 2.602132 3.472970 3.491866 39 H 10.592179 4.314120 4.552822 4.598605 3.559427 40 H 13.975275 4.506072 6.160859 4.660339 6.484493 41 H 13.077550 5.801475 6.627303 6.136244 5.586586 42 H 11.776158 4.948293 3.598870 2.560377 6.873849 43 H 6.655945 5.164325 4.722176 5.433221 5.936488 44 H 10.955838 7.016595 4.777118 5.203772 7.172628 45 H 4.590951 6.867869 5.948310 7.113307 6.724848 46 H 4.608234 5.582591 4.415835 5.965804 3.871713 47 H 2.679506 8.980833 7.715793 9.136455 8.224849 48 H 2.681522 8.061403 6.627391 8.296536 6.131089 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830395 0.000000 39 H 3.164183 4.713440 2.454636 0.000000 40 H 4.993423 6.183434 6.090258 4.956631 0.000000 41 H 4.535128 6.302387 4.815643 2.503486 4.302640 42 H 6.467753 7.226494 4.536983 5.388230 4.703636 43 H 6.827654 5.588287 6.718536 8.400803 9.375080 44 H 7.335236 8.394377 3.709959 4.758055 7.204997 45 H 8.026140 6.748348 7.500534 9.376273 11.218930 46 H 5.569772 4.982441 4.337199 6.054026 9.507585 47 H 9.765312 8.558163 8.841858 10.813941 13.319406 48 H 7.888283 7.263624 6.398450 8.119448 11.935394 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531267 7.666842 0.000000 44 H 5.920342 4.170250 9.359242 0.000000 45 H 11.718162 9.246063 2.271330 10.118331 0.000000 46 H 8.531350 7.926973 4.798471 7.359515 4.300287 47 H 13.268180 11.104858 4.721840 11.245086 2.456556 48 H 10.575605 10.055073 6.354235 8.859995 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567288563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3044 2464. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2427 667. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000176 -0.000000864 -0.000000521 2 9 0.000000101 -0.000000837 -0.000000223 3 9 -0.000000099 -0.000000100 -0.000000171 4 8 -0.000000124 0.000000283 0.000000092 5 7 -0.000000504 -0.000000196 0.000000856 6 7 -0.000000185 -0.000000162 -0.000000170 7 7 -0.000000067 0.000000074 0.000000808 8 7 -0.000000296 -0.000000681 0.000001468 9 7 -0.000000313 0.000001146 0.000000185 10 6 0.000000017 -0.000000180 0.000000104 11 6 0.000000133 -0.000000116 -0.000000454 12 6 0.000000010 -0.000000532 0.000000184 13 6 -0.000000004 -0.000000073 -0.000000079 14 6 0.000000183 0.000000222 -0.000000796 15 6 0.000000364 -0.000000045 -0.000000724 16 6 0.000000201 -0.000000457 -0.000000053 17 6 -0.000000050 0.000000348 0.000000035 18 6 0.000000109 -0.000000026 -0.000000446 19 6 -0.000000126 -0.000000480 -0.000000312 20 6 -0.000000106 0.000000294 0.000000004 21 6 -0.000000068 -0.000000600 0.000001032 22 6 0.000000112 -0.000000653 -0.000000391 23 6 0.000000295 -0.000000076 0.000000071 24 6 0.000000142 0.000000124 -0.000000219 25 6 -0.000000258 -0.000000198 0.000001411 26 6 0.000000158 0.000000038 -0.000000388 27 6 -0.000000078 0.000000561 -0.000000177 28 6 -0.000000140 0.000000261 -0.000000291 29 6 0.000000077 0.000000827 0.000000053 30 6 -0.000000040 0.000000698 -0.000000058 31 6 0.000000088 0.000001024 -0.000000056 32 1 0.000000227 -0.000000478 -0.000000548 33 1 -0.000000023 -0.000000350 0.000000394 34 1 -0.000000045 -0.000000790 0.000000244 35 1 0.000000083 0.000000545 -0.000000630 36 1 0.000000157 0.000000301 -0.000000817 37 1 0.000000235 0.000000160 -0.000001122 38 1 -0.000000098 0.000000465 0.000000454 39 1 -0.000000047 0.000000618 0.000000127 40 1 0.000000185 -0.000000785 -0.000000235 41 1 -0.000000072 0.000000609 0.000000081 42 1 -0.000000137 -0.000000957 0.000000869 43 1 0.000000270 -0.000000806 -0.000000504 44 1 -0.000000409 0.000000185 0.000001594 45 1 0.000000126 -0.000000344 -0.000000401 46 1 -0.000000069 0.000000684 -0.000000104 47 1 0.000000055 0.000000140 -0.000000247 48 1 -0.000000145 0.000001181 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001594 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000050 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 75 DE= -3.18D-11 DEPred=-1.13D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00241 0.00310 0.00468 0.00568 Eigenvalues --- 0.00693 0.00956 0.01217 0.01415 0.01454 Eigenvalues --- 0.01748 0.01841 0.01928 0.02000 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02125 0.02130 Eigenvalues --- 0.02141 0.02150 0.02162 0.02186 0.02194 Eigenvalues --- 0.02204 0.02228 0.02233 0.02256 0.02383 Eigenvalues --- 0.02444 0.02585 0.02702 0.02876 0.03812 Eigenvalues --- 0.04741 0.04870 0.05194 0.05529 0.05608 Eigenvalues --- 0.05623 0.05822 0.05939 0.06408 0.07176 Eigenvalues --- 0.07803 0.08085 0.08280 0.09414 0.12308 Eigenvalues --- 0.14046 0.15102 0.15303 0.15966 0.15994 Eigenvalues --- 0.16001 0.16005 0.16008 0.16010 0.16012 Eigenvalues --- 0.16016 0.16098 0.16114 0.16438 0.17372 Eigenvalues --- 0.18067 0.18691 0.19909 0.20772 0.21957 Eigenvalues --- 0.22433 0.22715 0.23063 0.23940 0.24107 Eigenvalues --- 0.24175 0.24456 0.24794 0.24935 0.25011 Eigenvalues --- 0.25173 0.25702 0.25767 0.26060 0.26527 Eigenvalues --- 0.27115 0.27341 0.28145 0.29131 0.30822 Eigenvalues --- 0.31705 0.31913 0.33058 0.34243 0.34426 Eigenvalues --- 0.34538 0.34656 0.34712 0.34843 0.35187 Eigenvalues --- 0.35272 0.35435 0.35495 0.35530 0.35551 Eigenvalues --- 0.35638 0.35710 0.35751 0.35988 0.36129 Eigenvalues --- 0.36149 0.40496 0.40969 0.41523 0.41967 Eigenvalues --- 0.42420 0.42855 0.43979 0.44496 0.45452 Eigenvalues --- 0.45663 0.46165 0.46668 0.46905 0.47125 Eigenvalues --- 0.47239 0.48052 0.49194 0.49508 0.51112 Eigenvalues --- 0.51559 0.53007 0.53518 0.54826 0.59530 Eigenvalues --- 0.62656 0.63859 1.25512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.74152397D-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: 0.46891 0.53109 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 -0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 0.00000 2.85716 R21 2.06672 0.00000 -0.00000 0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 -0.00000 0.00000 2.64652 R26 2.06065 -0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 -0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 -0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 -0.00000 0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 -0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 -0.00000 0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 -0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 -0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.171296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801149 2.573667 2 9 0 -3.571808 -1.088434 1.762075 3 9 0 -7.055756 -1.114353 -1.388147 4 8 0 -0.881493 0.248943 -1.298831 5 7 0 -2.097697 2.061158 0.693431 6 7 0 1.545451 -1.031312 0.247031 7 7 0 -1.780922 2.763222 -0.430092 8 7 0 -3.429271 3.811262 0.714027 9 7 0 8.644192 1.043171 -1.642079 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252273 12 6 0 -1.417775 0.807714 0.993751 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813845 -2.555116 -0.943456 15 6 0 0.473757 -1.417739 0.869464 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549058 -0.283559 -1.777165 18 6 0 2.657254 -1.002420 1.071295 19 6 0 -5.327664 -1.107732 0.209039 20 6 0 -4.888879 -0.495669 -2.100925 21 6 0 -3.082339 2.703242 1.354399 22 6 0 2.414601 -1.387441 2.368536 23 6 0 -5.757331 -0.904316 -1.097020 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610170 3.797928 -0.369601 26 6 0 5.138491 -0.616809 1.258704 27 6 0 4.007941 -0.103736 -0.816659 28 6 0 6.344638 -0.202522 0.711598 29 6 0 5.210080 0.312406 -1.373796 30 6 0 6.390329 0.267278 -0.612927 31 6 0 7.633470 0.695268 -1.181394 32 1 0 -1.542248 -2.027669 1.017398 33 1 0 -0.355615 1.018410 1.134292 34 1 0 -1.835898 0.425655 1.924258 35 1 0 -0.157222 -2.147934 -1.712957 36 1 0 -1.803880 -2.721143 -1.375109 37 1 0 -0.415027 -3.519413 -0.617074 38 1 0 -1.049491 1.210159 -1.366279 39 1 0 -2.849503 0.027233 -2.543516 40 1 0 -6.008121 -1.427823 0.988358 41 1 0 -5.258937 -0.349811 -3.109120 42 1 0 -3.501925 2.336900 2.280670 43 1 0 3.102666 -1.446911 3.198619 44 1 0 -2.616099 4.564912 -1.131406 45 1 0 5.127377 -0.983351 2.279612 46 1 0 3.094389 -0.069995 -1.398052 47 1 0 7.254716 -0.241926 1.300131 48 1 0 5.242807 0.674020 -2.395824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154888 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799497 7 N 6.022558 4.779972 6.616444 2.808074 1.362184 8 N 7.241516 5.012558 6.467783 4.820050 2.199176 9 N 9.388879 12.859341 15.849535 9.564899 11.039886 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742962 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020178 4.439160 5.669026 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039659 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195341 5.921118 23 C 7.526503 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643281 11.181130 5.223400 6.599259 25 C 7.163516 5.417132 6.703072 4.055501 2.099770 26 C 4.730119 8.737570 12.488116 6.597781 7.736502 27 C 4.997736 8.066728 11.124448 4.925793 6.651763 28 C 6.107512 10.011206 13.594519 7.514161 8.740572 29 C 6.318623 9.429612 12.348545 6.092364 7.793276 30 C 6.798876 10.330671 13.539094 7.304121 8.773321 31 C 8.227312 11.721939 14.801717 8.527461 10.003811 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353846 3.895741 7.470158 2.605516 2.077626 34 H 3.475206 2.309145 6.371073 3.366068 2.063576 35 H 4.395668 4.985758 6.983091 2.537930 5.222317 36 H 4.792828 3.953888 5.492190 3.110953 5.218773 37 H 3.807225 4.640612 7.104798 3.857835 5.974242 38 H 5.275996 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941739 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243117 6.754724 44 H 8.099239 6.422300 7.213218 4.654512 3.141266 45 H 4.460954 8.715200 12.723928 7.101431 7.999169 46 H 4.925315 7.447268 10.203736 3.989888 5.989480 47 H 6.807331 10.869387 14.586897 8.555317 9.650902 48 H 7.140770 9.904131 12.468694 6.236276 8.083974 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635341 12.608809 0.000000 10 C 3.240263 3.009955 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566555 2.446062 3.625694 10.404144 1.555421 13 C 4.692808 3.474083 4.457982 11.854984 1.542537 14 C 3.050494 5.429871 7.079440 10.143481 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950511 2.585603 17 C 5.532678 3.771444 4.794575 12.265961 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467457 19 C 6.873645 5.288871 5.296735 14.257131 3.879799 20 C 6.870255 4.803275 5.348277 13.628007 3.857593 21 C 6.048933 2.209455 1.325951 12.216638 3.628888 22 C 2.320137 6.531672 7.994669 7.797482 4.856443 23 C 7.426521 5.450455 5.562052 14.542821 4.347263 24 C 2.461847 6.697407 8.586080 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656266 4.163058 26 C 3.755694 7.883839 9.659763 4.843554 6.864716 27 C 2.838255 6.471462 8.542969 4.846807 5.615132 28 C 4.892333 8.724897 10.565972 3.518451 7.959422 29 C 4.226366 7.468010 9.551930 3.521238 6.906411 30 C 5.089077 8.545905 10.523552 2.596356 7.985697 31 C 6.487330 9.668074 11.648445 1.163970 9.303088 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933026 2.742839 4.174207 9.418353 2.165306 34 H 4.045907 3.318163 3.932662 11.087487 2.198709 35 H 2.826215 5.329315 7.218626 9.362321 2.845344 36 H 4.087161 5.565236 7.048312 11.108714 2.785481 37 H 3.283412 6.432118 8.037182 10.194962 3.518417 38 H 3.789550 1.955363 4.093502 9.699043 1.947386 39 H 5.312560 3.618572 5.026588 11.573666 2.720136 40 H 7.600212 6.119320 5.845830 15.090238 4.741281 41 H 7.617604 5.381892 5.939584 14.049541 4.727916 42 H 6.399730 3.239110 2.152532 12.829257 4.032850 43 H 3.362963 7.398797 8.745729 7.767971 5.879041 44 H 7.108889 2.106050 2.152872 11.809217 5.000804 45 H 4.118723 8.312875 9.932552 5.643974 7.164555 46 H 2.455533 5.721252 7.879287 5.665598 4.826107 47 H 5.858998 9.678189 11.442002 3.498388 8.941530 48 H 4.854202 7.586938 9.732337 3.503401 7.224494 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459648 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554167 24 C 4.957893 5.563966 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194404 6.714469 8.378524 6.636027 4.748973 27 C 5.233978 5.791953 7.081820 5.410634 4.130384 28 C 7.386266 7.832959 9.479925 7.714777 5.997410 29 C 6.598499 7.055428 8.351331 6.685473 5.518910 30 C 7.568435 7.989992 9.476289 7.744371 6.327921 31 C 8.945428 9.309615 10.775920 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895030 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968837 5.511730 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384032 6.906545 8.651699 6.939505 4.881945 46 H 4.577293 5.181768 6.231812 4.653685 3.718300 47 H 8.327267 8.741150 10.466008 8.688279 6.895608 48 H 7.057959 7.474653 8.593899 7.015677 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352644 6.837763 4.569120 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216260 25 C 4.952646 4.418290 7.270852 5.637827 5.159939 26 C 9.160855 9.208750 2.518006 10.530110 10.575913 27 C 8.135042 7.619918 2.489249 9.445295 8.997575 28 C 10.354924 10.202242 3.790253 11.718132 11.583960 29 C 9.456143 8.788650 3.771493 10.750173 10.157296 30 C 10.496201 10.022489 4.287725 11.826988 11.402489 31 C 11.842532 11.241084 5.720094 13.159601 12.612418 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902042 4.139859 4.791176 4.181588 5.135331 35 H 4.588928 3.870990 4.121352 5.613338 5.026836 36 H 3.402005 3.024749 5.370347 4.186846 3.872565 37 H 4.571191 4.651743 4.315641 5.534680 5.600018 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109791 4.414801 5.398654 43 H 7.612516 8.387924 2.218439 8.951151 9.636121 44 H 5.844302 4.979467 7.978430 6.428706 5.631605 45 H 9.289291 9.603524 2.749890 10.658828 10.943140 46 H 7.369384 6.657682 2.675478 8.636587 8.025447 47 H 11.288150 11.233566 4.665551 12.659241 12.613424 48 H 9.790290 8.865472 4.638583 11.031537 10.203244 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804309 2.546449 9.844818 0.000000 25 C 2.096058 7.722290 5.704809 7.931758 0.000000 26 C 8.866450 3.040589 11.151279 1.406465 9.065485 27 C 7.928725 3.785776 9.802044 1.406135 7.695598 28 C 9.885573 4.426587 12.256479 2.431518 9.867177 29 C 9.051152 4.970838 11.038166 2.431243 8.620532 30 C 9.976759 5.237712 12.213623 2.813532 9.671281 31 C 11.193335 6.646523 13.486264 4.245916 10.733949 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871120 6.152573 4.633061 3.882066 34 H 2.658149 4.642353 5.125873 6.040115 4.151326 35 H 6.441963 4.883770 5.769504 4.927685 6.570755 36 H 6.205532 5.795621 4.359813 6.424046 6.645256 37 H 7.051432 4.633137 5.967352 5.385285 7.643518 38 H 3.709967 5.718068 5.167906 5.629197 3.182080 39 H 4.733812 7.337598 3.378697 7.476989 4.359051 40 H 5.075419 8.535149 2.164661 10.006483 6.379545 41 H 5.829384 9.484966 2.145790 9.896384 5.632465 42 H 1.080850 6.991688 5.196261 8.194221 3.154959 43 H 7.673278 1.079819 9.861363 2.953570 8.536804 44 H 3.140449 8.543304 6.307216 8.497094 1.081039 45 H 9.046901 2.744148 11.396699 2.166607 9.473573 46 H 7.308816 4.047835 8.896047 2.148702 6.968539 47 H 10.748565 5.087279 13.247582 3.414328 10.790014 48 H 9.353607 5.911641 11.188434 3.414062 8.691008 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153851 8.101089 7.535760 8.417274 33 H 5.733639 4.909791 6.823690 6.145397 7.008904 34 H 7.083205 6.476367 8.293752 7.780475 8.610064 35 H 6.262563 4.725535 7.206753 5.914071 7.064965 36 H 7.717623 6.398433 8.780441 7.641862 8.755377 37 H 6.541041 5.591898 7.645927 6.848159 7.787933 38 H 6.965592 5.254143 7.809379 6.323626 7.537074 39 H 8.870159 7.072746 9.756064 8.149015 9.442419 40 H 11.179346 10.263176 12.416466 11.595525 12.615825 41 H 11.280766 9.549396 12.217305 10.632507 11.929676 42 H 9.188340 8.482231 10.289094 9.661921 10.512512 43 H 2.932051 4.329677 4.271319 5.333233 5.317429 44 H 9.627903 8.110071 10.316003 8.910198 9.992708 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271140 0.000000 34 H 9.969287 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102762 2.483430 4.864427 4.903142 1.774367 38 H 8.700179 4.050710 2.602132 3.472969 3.491865 39 H 10.592184 4.314122 4.552821 4.598602 3.559432 40 H 13.975276 4.506071 6.160858 4.660336 6.484495 41 H 13.077556 5.801477 6.627302 6.136239 5.586592 42 H 11.776156 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722178 5.433224 5.936488 44 H 10.955834 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867873 5.948278 7.113281 6.724868 46 H 4.608234 5.582588 4.415872 5.965831 3.871688 47 H 2.679506 8.980834 7.715769 9.136436 8.224864 48 H 2.681522 8.061400 6.627417 8.296557 6.131072 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535133 6.302392 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703640 43 H 6.827654 5.588286 6.718536 8.400806 9.375077 44 H 7.335236 8.394377 3.709959 4.758053 7.205004 45 H 8.026159 6.748380 7.500514 9.376271 11.218921 46 H 5.569753 4.982410 4.337228 6.054040 9.507594 47 H 9.765325 8.558185 8.841841 10.813940 13.319399 48 H 7.888269 7.263602 6.398470 8.119460 11.935401 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920342 4.170250 9.359242 0.000000 45 H 11.718162 9.246022 2.271324 10.118285 0.000000 46 H 8.531361 7.927011 4.798474 7.359561 4.300287 47 H 13.268182 11.104824 4.721838 11.245046 2.456556 48 H 10.575616 10.055103 6.354238 8.860034 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565037820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3140. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3140. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2440 728. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000220 -0.000000775 -0.000000598 2 9 0.000000132 -0.000000857 -0.000000184 3 9 0.000000041 -0.000000091 -0.000000118 4 8 -0.000000073 0.000000369 0.000000140 5 7 -0.000000091 -0.000000432 0.000000735 6 7 0.000000142 0.000000054 -0.000000359 7 7 -0.000000256 0.000000000 0.000001030 8 7 -0.000000276 -0.000000448 0.000001322 9 7 -0.000000096 0.000001215 0.000000093 10 6 0.000000013 -0.000000056 0.000000004 11 6 0.000000121 -0.000000137 -0.000000457 12 6 -0.000000037 -0.000000418 0.000000339 13 6 0.000000009 -0.000000082 -0.000000046 14 6 0.000000157 0.000000239 -0.000000781 15 6 0.000000055 -0.000000279 -0.000000405 16 6 0.000000071 -0.000000454 -0.000000186 17 6 -0.000000037 0.000000303 0.000000056 18 6 0.000000156 -0.000000154 -0.000000307 19 6 0.000000089 -0.000000482 -0.000000149 20 6 -0.000000013 0.000000312 0.000000017 21 6 -0.000000161 -0.000000690 0.000000998 22 6 0.000000176 -0.000000569 -0.000000561 23 6 0.000000012 -0.000000086 -0.000000111 24 6 -0.000000012 0.000000142 -0.000000324 25 6 -0.000000336 -0.000000074 0.000001370 26 6 0.000000039 -0.000000027 -0.000000325 27 6 -0.000000003 0.000000571 -0.000000089 28 6 0.000000060 0.000000246 -0.000000196 29 6 -0.000000142 0.000000841 -0.000000023 30 6 -0.000000058 0.000000695 -0.000000092 31 6 -0.000000103 0.000000968 0.000000037 32 1 0.000000185 -0.000000453 -0.000000585 33 1 -0.000000064 -0.000000402 0.000000374 34 1 0.000000020 -0.000000768 0.000000225 35 1 0.000000110 0.000000549 -0.000000669 36 1 0.000000163 0.000000309 -0.000000802 37 1 0.000000247 0.000000163 -0.000001103 38 1 -0.000000139 0.000000345 0.000000458 39 1 -0.000000091 0.000000607 0.000000134 40 1 0.000000127 -0.000000787 -0.000000251 41 1 -0.000000075 0.000000607 0.000000078 42 1 -0.000000131 -0.000001023 0.000000925 43 1 0.000000189 -0.000000805 -0.000000546 44 1 -0.000000392 0.000000157 0.000001608 45 1 0.000000144 -0.000000359 -0.000000435 46 1 -0.000000025 0.000000701 -0.000000076 47 1 0.000000060 0.000000127 -0.000000264 48 1 -0.000000124 0.000001191 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001608 RMS 0.000000465 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 0.000000015 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 76 DE= -2.14D-11 DEPred=-1.17D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00242 0.00299 0.00458 0.00581 Eigenvalues --- 0.00691 0.00956 0.01224 0.01415 0.01454 Eigenvalues --- 0.01748 0.01843 0.01930 0.02000 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02150 0.02162 0.02186 0.02194 Eigenvalues --- 0.02204 0.02228 0.02234 0.02256 0.02388 Eigenvalues --- 0.02444 0.02592 0.02710 0.02871 0.03813 Eigenvalues --- 0.04743 0.04881 0.05192 0.05529 0.05609 Eigenvalues --- 0.05622 0.05823 0.05957 0.06405 0.07197 Eigenvalues --- 0.07818 0.08084 0.08274 0.09423 0.12323 Eigenvalues --- 0.14094 0.15163 0.15374 0.15973 0.15994 Eigenvalues --- 0.16001 0.16005 0.16007 0.16010 0.16012 Eigenvalues --- 0.16016 0.16102 0.16113 0.16438 0.17371 Eigenvalues --- 0.18053 0.18708 0.20097 0.21058 0.21959 Eigenvalues --- 0.22437 0.22719 0.23070 0.23983 0.24112 Eigenvalues --- 0.24184 0.24457 0.24816 0.24961 0.25025 Eigenvalues --- 0.25178 0.25694 0.25763 0.26068 0.26505 Eigenvalues --- 0.27095 0.27307 0.28158 0.29150 0.30831 Eigenvalues --- 0.31722 0.31912 0.33216 0.34244 0.34432 Eigenvalues --- 0.34537 0.34659 0.34712 0.34847 0.35197 Eigenvalues --- 0.35297 0.35435 0.35503 0.35534 0.35563 Eigenvalues --- 0.35637 0.35697 0.35750 0.36004 0.36143 Eigenvalues --- 0.36166 0.40501 0.40994 0.41561 0.41967 Eigenvalues --- 0.42369 0.42851 0.44010 0.44523 0.45423 Eigenvalues --- 0.45661 0.46151 0.46631 0.46969 0.47146 Eigenvalues --- 0.47225 0.47998 0.49273 0.49492 0.51013 Eigenvalues --- 0.51560 0.52984 0.53576 0.54802 0.59516 Eigenvalues --- 0.62464 0.63915 1.25458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.95689356D-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= 1.05124281D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 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2.10526 A59 2.25020 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 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3.13250 D84 -0.00825 -0.00000 0.00000 -0.00000 -0.00000 -0.00825 D85 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D86 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13630 D87 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D88 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05553 0.00000 0.00000 0.00003 0.00003 -3.05551 D90 0.08704 0.00000 0.00000 0.00003 0.00003 0.08707 D91 0.09067 0.00000 0.00000 0.00003 0.00003 0.09070 D92 -3.04994 0.00000 0.00000 0.00003 0.00003 -3.04991 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01176 0.00000 0.00000 0.00000 0.00000 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.390459D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801141 2.573672 2 9 0 -3.571810 -1.088427 1.762077 3 9 0 -7.055754 -1.114359 -1.388149 4 8 0 -0.881491 0.248940 -1.298830 5 7 0 -2.097697 2.061160 0.693426 6 7 0 1.545450 -1.031312 0.247034 7 7 0 -1.780922 2.763222 -0.430099 8 7 0 -3.429273 3.811262 0.714016 9 7 0 8.644190 1.043175 -1.642080 10 6 0 -1.567085 -0.226785 -0.158139 11 6 0 -0.895875 -1.588489 0.252279 12 6 0 -1.417775 0.807717 0.993750 13 6 0 -3.056456 -0.467854 -0.479198 14 6 0 -0.813845 -2.555119 -0.943447 15 6 0 0.473756 -1.417737 0.869468 16 6 0 -3.985249 -0.883650 0.479318 17 6 0 -3.549056 -0.283566 -1.777166 18 6 0 2.657255 -1.002419 1.071298 19 6 0 -5.327664 -1.107730 0.209040 20 6 0 -4.888876 -0.495677 -2.100926 21 6 0 -3.082340 2.703244 1.354392 22 6 0 2.414602 -1.387435 2.368540 23 6 0 -5.757329 -0.904320 -1.097022 24 6 0 3.950185 -0.573005 0.507602 25 6 0 -2.610172 3.797926 -0.369612 26 6 0 5.138497 -0.616841 1.258693 27 6 0 4.007934 -0.103704 -0.816647 28 6 0 6.344644 -0.202554 0.711586 29 6 0 5.210072 0.312439 -1.373784 30 6 0 6.390327 0.267280 -0.612927 31 6 0 7.633468 0.695271 -1.181394 32 1 0 -1.542248 -2.027665 1.017404 33 1 0 -0.355615 1.018413 1.134290 34 1 0 -1.835898 0.425661 1.924257 35 1 0 -0.157222 -2.147939 -1.712950 36 1 0 -1.803880 -2.721147 -1.375101 37 1 0 -0.415026 -3.519414 -0.617063 38 1 0 -1.049491 1.210156 -1.366282 39 1 0 -2.849500 0.027224 -2.543517 40 1 0 -6.008122 -1.427819 0.988359 41 1 0 -5.258933 -0.349823 -3.109122 42 1 0 -3.501927 2.336904 2.280663 43 1 0 3.102667 -1.446900 3.198623 44 1 0 -2.616101 4.564908 -1.131418 45 1 0 5.127388 -0.983413 2.279591 46 1 0 3.094378 -0.069940 -1.398032 47 1 0 7.254727 -0.241984 1.300110 48 1 0 5.242794 0.674078 -2.395803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456576 0.000000 3 F 8.782202 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154888 3.637983 6.244934 2.955060 0.000000 6 N 2.575969 5.337131 8.755652 3.149411 4.799497 7 N 6.022558 4.779969 6.616444 2.808074 1.362184 8 N 7.241516 5.012554 6.467782 4.820050 2.199176 9 N 9.388878 12.859341 15.849532 9.564896 11.039883 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854687 3.112905 6.392175 2.404640 3.867677 12 C 3.742962 2.970784 6.415187 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421446 2.827299 5.063364 15 C 1.768805 4.155936 7.866537 3.052217 4.329675 16 C 5.260098 1.363208 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267840 10.020177 4.439159 5.669028 19 C 6.559980 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704944 21 C 6.039660 3.844809 6.154968 4.231658 1.348581 22 C 1.725638 6.024477 10.191904 5.195340 5.921120 23 C 7.526505 3.603448 1.347137 5.014432 5.039115 24 C 4.000753 7.643283 11.181128 5.223398 6.599260 25 C 7.163516 5.417129 6.703071 4.055501 2.099770 26 C 4.730118 8.737576 12.488117 6.597785 7.736519 27 C 4.997735 8.066723 11.124443 4.925783 6.651744 28 C 6.107512 10.011212 13.594519 7.514164 8.740587 29 C 6.318622 9.429608 12.348540 6.092356 7.793258 30 C 6.798875 10.330671 13.539091 7.304118 8.773319 31 C 8.227311 11.721939 14.801714 8.527458 10.003808 32 H 2.781434 2.357080 6.084370 3.314283 4.139079 33 H 3.353847 3.895741 7.470159 2.605515 2.077627 34 H 3.475206 2.309146 6.371075 3.366068 2.063576 35 H 4.395668 4.985759 6.983088 2.537930 5.222317 36 H 4.792828 3.953889 5.492187 3.110954 5.218773 37 H 3.807224 4.640613 7.104796 3.857835 5.974242 38 H 5.275997 4.629493 6.440422 0.978115 2.462791 39 H 6.519094 4.506057 4.508953 2.339116 3.896140 40 H 6.953446 2.578651 2.616023 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501420 42 H 5.941740 3.465070 6.164502 4.902963 2.137105 43 H 2.458085 6.836725 11.150901 6.243115 6.754724 44 H 8.099239 6.422296 7.213217 4.654512 3.141266 45 H 4.460954 8.715211 12.723931 7.101438 7.999200 46 H 4.925314 7.447258 10.203729 3.989870 5.989443 47 H 6.807331 10.869396 14.586899 8.555322 9.650926 48 H 7.140769 9.904122 12.468687 6.236262 8.083944 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958195 2.263724 0.000000 9 N 7.633109 10.635338 12.608806 0.000000 10 C 3.240263 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982359 10.076065 1.572642 12 C 3.566555 2.446062 3.625694 10.404142 1.555421 13 C 4.692807 3.474082 4.457981 11.854982 1.542536 14 C 3.050493 5.429872 7.079439 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357266 4.733540 12.950510 2.585603 17 C 5.532676 3.771445 4.794575 12.265958 2.559821 18 C 1.384324 6.010961 7.768204 6.884059 4.467456 19 C 6.873644 5.288870 5.296733 14.257129 3.879799 20 C 6.870253 4.803276 5.348277 13.628003 3.857593 21 C 6.048934 2.209455 1.325951 12.216635 3.628887 22 C 2.320137 6.531673 7.994672 7.797481 4.856443 23 C 7.426520 5.450455 5.562051 14.542818 4.347264 24 C 2.461847 6.697408 8.586082 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656264 4.163058 26 C 3.755692 7.883858 9.659786 4.843554 6.864720 27 C 2.838257 6.471441 8.542947 4.846807 5.615124 28 C 4.892332 8.724913 10.565992 3.518451 7.959426 29 C 4.226366 7.467990 9.551909 3.521238 6.906404 30 C 5.089077 8.545904 10.523552 2.596356 7.985696 31 C 6.487330 9.668072 11.648443 1.163970 9.303086 32 H 3.334678 5.010471 6.143776 10.966606 2.150741 33 H 2.933027 2.742840 4.174208 9.418351 2.165306 34 H 4.045907 3.318163 3.932662 11.087485 2.198709 35 H 2.826214 5.329315 7.218626 9.362322 2.845344 36 H 4.087160 5.565236 7.048310 11.108715 2.785482 37 H 3.283411 6.432118 8.037181 10.194963 3.518417 38 H 3.789550 1.955363 4.093502 9.699041 1.947386 39 H 5.312557 3.618574 5.026590 11.573662 2.720136 40 H 7.600213 6.119318 5.845827 15.090237 4.741281 41 H 7.617601 5.381893 5.939585 14.049537 4.727916 42 H 6.399730 3.239110 2.152532 12.829255 4.032849 43 H 3.362963 7.398797 8.745730 7.767970 5.879041 44 H 7.108890 2.106050 2.152872 11.809214 5.000803 45 H 4.118721 8.312908 9.932592 5.643975 7.164564 46 H 2.455535 5.721210 7.879245 5.665598 4.826092 47 H 5.858997 9.678214 11.442035 3.498388 8.941537 48 H 4.854204 7.586904 9.732300 3.503401 7.224483 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662135 1.400478 3.651906 4.947124 18 C 3.693102 4.459649 5.944433 4.303325 2.231790 19 C 4.457999 4.424019 2.457947 4.878291 5.847115 20 C 4.761919 4.829534 2.447150 4.710301 6.199296 21 C 4.941079 2.548306 3.663139 6.170617 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091407 5.112155 2.804804 5.214092 6.554167 24 C 4.957893 5.563967 7.076570 5.360066 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194403 6.714482 8.378527 6.636017 4.748972 27 C 5.233979 5.791938 7.081813 5.410644 4.130385 28 C 7.386265 7.832970 9.479928 7.714769 5.997409 29 C 6.598500 7.055415 8.351325 6.685481 5.518911 30 C 7.568435 7.989990 9.476287 7.744371 6.327921 31 C 8.945428 9.309613 10.775918 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781359 1.089329 2.839847 4.260677 3.137705 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796262 3.771562 39 H 3.774076 3.895031 2.132920 3.656858 4.977993 40 H 5.167465 5.105775 3.433306 5.655368 6.482976 41 H 5.645315 5.738288 3.432396 5.414082 7.059274 42 H 5.129772 2.887603 3.960044 6.446128 5.647553 43 H 4.968837 5.511730 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093918 7.346989 7.024443 45 H 6.384028 6.906569 8.651706 6.939487 4.881943 46 H 4.577296 5.181739 6.231801 4.653704 3.718302 47 H 8.327265 8.741168 10.466013 8.688267 6.895608 48 H 7.057961 7.474631 8.593889 7.015692 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866497 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800896 4.352644 6.837766 4.569118 5.043401 22 C 6.691864 7.346469 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844906 1.474387 9.298041 9.216258 25 C 4.952643 4.418290 7.270854 5.637824 5.159939 26 C 9.160860 9.208751 2.518005 10.530113 10.575913 27 C 8.135036 7.619911 2.489249 9.445290 8.997569 28 C 10.354928 10.202243 3.790253 11.718135 11.583960 29 C 9.456138 8.788644 3.771492 10.750168 10.157290 30 C 10.496200 10.022486 4.287724 11.826986 11.402486 31 C 11.842531 11.241081 5.720093 13.159600 12.612415 32 H 2.750737 3.857302 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628377 5.486150 5.771443 34 H 2.902043 4.139861 4.791176 4.181590 5.135333 35 H 4.588927 3.870988 4.121351 5.613337 5.026832 36 H 3.402004 3.024748 5.370345 4.186845 3.872563 37 H 4.571191 4.651741 4.315639 5.534679 5.600015 38 H 4.050795 2.940723 4.957545 5.114391 4.265026 39 H 3.355168 1.083172 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721615 4.830638 7.109794 4.414799 5.398655 43 H 7.612517 8.387923 2.218439 8.951153 9.636121 44 H 5.844299 4.979467 7.978432 6.428704 5.631605 45 H 9.289299 9.603528 2.749890 10.658835 10.943143 46 H 7.369374 6.657671 2.675478 8.636578 8.025438 47 H 11.288157 11.233569 4.665551 12.659246 12.613425 48 H 9.790282 8.865462 4.638582 11.031530 10.203236 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804311 2.546449 9.844817 0.000000 25 C 2.096058 7.722292 5.704808 7.931760 0.000000 26 C 8.866471 3.040589 11.151281 1.406465 9.065507 27 C 7.928705 3.785775 9.802039 1.406135 7.695576 28 C 9.885591 4.426587 12.256480 2.431518 9.867196 29 C 9.051133 4.970837 11.038161 2.431243 8.620510 30 C 9.976758 5.237712 12.213621 2.813531 9.671280 31 C 11.193334 6.646522 13.486262 4.245916 10.733947 32 H 4.986677 4.229908 4.847639 5.704626 6.082909 33 H 3.212807 3.871121 6.152574 4.633062 3.882066 34 H 2.658149 4.642354 5.125875 6.040116 4.151326 35 H 6.441962 4.883769 5.769502 4.927683 6.570755 36 H 6.205531 5.795620 4.359810 6.424044 6.645256 37 H 7.051431 4.633136 5.967351 5.385283 7.643518 38 H 3.709967 5.718069 5.167905 5.629198 3.182080 39 H 4.733814 7.337597 3.378697 7.476986 4.359052 40 H 5.075417 8.535151 2.164661 10.006483 6.379542 41 H 5.829385 9.484965 2.145790 9.896381 5.632466 42 H 1.080850 6.991691 5.196261 8.194223 3.154959 43 H 7.673279 1.079819 9.861364 2.953570 8.536805 44 H 3.140449 8.543305 6.307214 8.497097 1.081039 45 H 9.046938 2.744150 11.396703 2.166607 9.473611 46 H 7.308778 4.047833 8.896039 2.148702 6.968495 47 H 10.748594 5.087280 13.247585 3.414328 10.790045 48 H 9.353574 5.911639 11.188426 3.414062 8.690970 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101088 7.535762 8.417275 33 H 5.733656 4.909773 6.823703 6.145382 7.008902 34 H 7.083218 6.476354 8.293762 7.780462 8.610062 35 H 6.262553 4.725545 7.206744 5.914080 7.064965 36 H 7.717614 6.398442 8.780434 7.641870 8.755377 37 H 6.541025 5.591913 7.645915 6.848172 7.787933 38 H 6.965602 5.254130 7.809387 6.323613 7.537072 39 H 8.870159 7.072738 9.756064 8.149008 9.442416 40 H 11.179351 10.263172 12.416469 11.595521 12.615824 41 H 11.280766 9.549390 12.217304 10.632500 11.929672 42 H 9.188360 8.482212 10.289112 9.661903 10.512512 43 H 2.932052 4.329674 4.271319 5.333230 5.317428 44 H 9.627926 8.110047 10.316023 8.910175 9.992707 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271140 0.000000 34 H 9.969285 2.631999 1.779506 0.000000 35 H 8.310310 3.063919 4.262854 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102763 2.483430 4.864426 4.903142 1.774367 38 H 8.700177 4.050710 2.602132 3.472970 3.491865 39 H 10.592180 4.314121 4.552822 4.598603 3.559429 40 H 13.975275 4.506072 6.160858 4.660338 6.484495 41 H 13.077552 5.801476 6.627303 6.136241 5.586589 42 H 11.776155 4.948296 3.598870 2.560377 6.873850 43 H 6.655945 5.164325 4.722177 5.433223 5.936488 44 H 10.955832 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867869 5.948306 7.113305 6.724850 46 H 4.608234 5.582591 4.415837 5.965806 3.871712 47 H 2.679506 8.980832 7.715789 9.136452 8.224851 48 H 2.681522 8.061402 6.627391 8.296537 6.131088 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164184 4.713442 2.454637 0.000000 40 H 4.993424 6.183435 6.090259 4.956631 0.000000 41 H 4.535130 6.302389 4.815644 2.503486 4.302640 42 H 6.467755 7.226496 4.536983 5.388228 4.703637 43 H 6.827654 5.588286 6.718536 8.400805 9.375079 44 H 7.335236 8.394377 3.709958 4.758054 7.205001 45 H 8.026142 6.748353 7.500531 9.376273 11.218929 46 H 5.569771 4.982439 4.337200 6.054028 9.507586 47 H 9.765314 8.558166 8.841855 10.813942 13.319405 48 H 7.888283 7.263624 6.398449 8.119450 11.935394 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666844 0.000000 44 H 5.920343 4.170250 9.359242 0.000000 45 H 11.718163 9.246058 2.271329 10.118324 0.000000 46 H 8.531352 7.926975 4.798471 7.359515 4.300287 47 H 13.268182 11.104852 4.721840 11.245078 2.456556 48 H 10.575608 10.055072 6.354235 8.859993 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566515867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1279 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1452 732. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000166 -0.000000831 -0.000000523 2 9 0.000000124 -0.000000848 -0.000000219 3 9 -0.000000004 -0.000000092 -0.000000139 4 8 -0.000000087 0.000000313 0.000000105 5 7 -0.000000309 -0.000000322 0.000000817 6 7 -0.000000032 -0.000000037 -0.000000228 7 7 -0.000000136 0.000000045 0.000000876 8 7 -0.000000262 -0.000000592 0.000001403 9 7 -0.000000272 0.000001157 0.000000171 10 6 0.000000040 -0.000000123 0.000000050 11 6 0.000000113 -0.000000125 -0.000000433 12 6 -0.000000000 -0.000000493 0.000000278 13 6 0.000000022 -0.000000078 -0.000000029 14 6 0.000000170 0.000000226 -0.000000786 15 6 0.000000291 -0.000000144 -0.000000614 16 6 0.000000097 -0.000000472 -0.000000087 17 6 -0.000000062 0.000000324 0.000000010 18 6 0.000000059 -0.000000089 -0.000000471 19 6 -0.000000004 -0.000000477 -0.000000246 20 6 -0.000000081 0.000000300 0.000000018 21 6 -0.000000152 -0.000000617 0.000001027 22 6 0.000000163 -0.000000616 -0.000000460 23 6 0.000000140 -0.000000080 -0.000000014 24 6 0.000000084 0.000000124 -0.000000224 25 6 -0.000000322 -0.000000124 0.000001408 26 6 0.000000091 0.000000007 -0.000000359 27 6 -0.000000087 0.000000551 -0.000000121 28 6 -0.000000062 0.000000217 -0.000000133 29 6 -0.000000110 0.000000837 -0.000000057 30 6 -0.000000100 0.000000665 -0.000000018 31 6 0.000000229 0.000001080 -0.000000123 32 1 0.000000192 -0.000000457 -0.000000569 33 1 -0.000000048 -0.000000378 0.000000381 34 1 -0.000000015 -0.000000780 0.000000235 35 1 0.000000100 0.000000549 -0.000000655 36 1 0.000000154 0.000000304 -0.000000812 37 1 0.000000239 0.000000164 -0.000001111 38 1 -0.000000123 0.000000419 0.000000457 39 1 -0.000000061 0.000000618 0.000000121 40 1 0.000000161 -0.000000785 -0.000000249 41 1 -0.000000072 0.000000612 0.000000076 42 1 -0.000000123 -0.000000991 0.000000882 43 1 0.000000239 -0.000000813 -0.000000503 44 1 -0.000000394 0.000000168 0.000001598 45 1 0.000000135 -0.000000329 -0.000000424 46 1 -0.000000045 0.000000677 -0.000000100 47 1 0.000000073 0.000000155 -0.000000254 48 1 -0.000000119 0.000001182 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001598 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000037 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 77 DE= 4.14D-11 DEPred=-2.39D-12 R=-1.73D+01 Trust test=-1.73D+01 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00241 0.00310 0.00471 0.00566 Eigenvalues --- 0.00696 0.00956 0.01216 0.01416 0.01454 Eigenvalues --- 0.01748 0.01839 0.01928 0.02000 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02126 0.02130 Eigenvalues --- 0.02141 0.02150 0.02162 0.02187 0.02194 Eigenvalues --- 0.02204 0.02228 0.02233 0.02256 0.02384 Eigenvalues --- 0.02444 0.02590 0.02703 0.02875 0.03813 Eigenvalues --- 0.04743 0.04870 0.05194 0.05529 0.05607 Eigenvalues --- 0.05624 0.05822 0.05940 0.06409 0.07175 Eigenvalues --- 0.07800 0.08086 0.08280 0.09414 0.12298 Eigenvalues --- 0.14032 0.15112 0.15279 0.15962 0.15991 Eigenvalues --- 0.16001 0.16005 0.16007 0.16010 0.16012 Eigenvalues --- 0.16016 0.16099 0.16117 0.16442 0.17377 Eigenvalues --- 0.18073 0.18681 0.19862 0.20788 0.21958 Eigenvalues --- 0.22432 0.22716 0.23050 0.23946 0.24106 Eigenvalues --- 0.24170 0.24456 0.24803 0.24935 0.25014 Eigenvalues --- 0.25172 0.25696 0.25766 0.26071 0.26521 Eigenvalues --- 0.27113 0.27341 0.28136 0.29130 0.30821 Eigenvalues --- 0.31710 0.31922 0.33106 0.34208 0.34429 Eigenvalues --- 0.34539 0.34658 0.34714 0.34841 0.35190 Eigenvalues --- 0.35278 0.35435 0.35503 0.35533 0.35558 Eigenvalues --- 0.35637 0.35708 0.35749 0.35996 0.36129 Eigenvalues --- 0.36154 0.40531 0.40994 0.41629 0.41960 Eigenvalues --- 0.42421 0.42864 0.43999 0.44494 0.45419 Eigenvalues --- 0.45682 0.46153 0.46553 0.46933 0.47136 Eigenvalues --- 0.47191 0.48033 0.49212 0.49514 0.51055 Eigenvalues --- 0.51554 0.53013 0.53535 0.54813 0.59489 Eigenvalues --- 0.62507 0.63887 1.25510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.14297814D-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= 1.06377961D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 -0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 -0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 0.00001 0.00001 3.13392 D5 -2.78353 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 0.00000 0.00000 0.00000 0.00000 -0.70597 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 -0.00000 0.00000 0.00000 0.00000 -0.99644 D11 1.09108 0.00000 0.00000 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0.00400 0.00000 0.00000 -0.00001 -0.00001 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D105 3.13734 0.00000 0.00000 0.00001 0.00001 3.13735 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00222 D107 -0.00330 0.00000 0.00000 0.00001 0.00001 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14032 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D112 -0.00550 0.00000 0.00000 0.00001 0.00001 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.070629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801170 2.573655 2 9 0 -3.571806 -1.088440 1.762071 3 9 0 -7.055759 -1.114339 -1.388145 4 8 0 -0.881494 0.248947 -1.298833 5 7 0 -2.097693 2.061154 0.693441 6 7 0 1.545450 -1.031313 0.247026 7 7 0 -1.780921 2.763224 -0.430079 8 7 0 -3.429265 3.811259 0.714050 9 7 0 8.644193 1.043170 -1.642078 10 6 0 -1.567085 -0.226785 -0.158143 11 6 0 -0.895876 -1.588493 0.252264 12 6 0 -1.417771 0.807708 0.993753 13 6 0 -3.056457 -0.467850 -0.479200 14 6 0 -0.813847 -2.555114 -0.943469 15 6 0 0.473756 -1.417746 0.869455 16 6 0 -3.985248 -0.883653 0.479315 17 6 0 -3.549060 -0.283550 -1.777165 18 6 0 2.657253 -1.002425 1.071291 19 6 0 -5.327665 -1.107728 0.209039 20 6 0 -4.888882 -0.495656 -2.100924 21 6 0 -3.082332 2.703236 1.354416 22 6 0 2.414599 -1.387457 2.368528 23 6 0 -5.757333 -0.904306 -1.097020 24 6 0 3.950184 -0.573004 0.507600 25 6 0 -2.610169 3.797929 -0.369581 26 6 0 5.138478 -0.616745 1.258726 27 6 0 4.007952 -0.103796 -0.816681 28 6 0 6.344626 -0.202459 0.711620 29 6 0 5.210091 0.312346 -1.373818 30 6 0 6.390328 0.267278 -0.612927 31 6 0 7.633470 0.695267 -1.181393 32 1 0 -1.542249 -2.027674 1.017386 33 1 0 -0.355611 1.018402 1.134293 34 1 0 -1.835892 0.425645 1.924259 35 1 0 -0.157224 -2.147929 -1.712969 36 1 0 -1.803882 -2.721137 -1.375123 37 1 0 -0.415030 -3.519412 -0.617092 38 1 0 -1.049493 1.210164 -1.366277 39 1 0 -2.849506 0.027245 -2.543516 40 1 0 -6.008121 -1.427821 0.988357 41 1 0 -5.258942 -0.349792 -3.109117 42 1 0 -3.501915 2.336889 2.280686 43 1 0 3.102665 -1.446939 3.198610 44 1 0 -2.616099 4.564917 -1.131381 45 1 0 5.127354 -0.983233 2.279653 46 1 0 3.094409 -0.070101 -1.398091 47 1 0 7.254693 -0.241813 1.300171 48 1 0 5.242828 0.673911 -2.395862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782199 4.697069 0.000000 4 O 4.676226 4.289000 6.323612 0.000000 5 N 5.154890 3.637983 6.244932 2.955061 0.000000 6 N 2.575969 5.337128 8.755653 3.149413 4.799493 7 N 6.022562 4.779970 6.616442 2.808076 1.362184 8 N 7.241517 5.012556 6.467782 4.820052 2.199176 9 N 9.388880 12.859340 15.849537 9.564900 11.039885 10 C 3.913958 2.906644 5.694401 1.413339 2.498280 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742964 2.970784 6.415186 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923026 4.132483 6.421450 2.827298 5.063365 15 C 1.768805 4.155933 7.866537 3.052219 4.329674 16 C 5.260095 1.363208 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624704 2.761932 3.702431 18 C 2.554503 6.267835 10.020177 4.439161 5.669021 19 C 6.559977 2.344210 2.353157 4.886991 4.550733 20 C 7.441397 4.124174 2.363510 4.154148 4.704943 21 C 6.039660 3.844811 6.154969 4.231660 1.348581 22 C 1.725638 6.024471 10.191902 5.195343 5.921116 23 C 7.526502 3.603448 1.347137 5.014432 5.039113 24 C 4.000754 7.643278 11.181130 5.223400 6.599253 25 C 7.163519 5.417129 6.703069 4.055502 2.099770 26 C 4.730119 8.737557 12.488111 6.597771 7.736463 27 C 4.997737 8.066735 11.124453 4.925807 6.651795 28 C 6.107512 10.011195 13.594515 7.514152 8.740539 29 C 6.318624 9.429619 12.348551 6.092376 7.793305 30 C 6.798877 10.330668 13.539095 7.304122 8.773317 31 C 8.227313 11.721937 14.801718 8.527462 10.003809 32 H 2.781432 2.357078 6.084369 3.314283 4.139079 33 H 3.353850 3.895741 7.470158 2.605516 2.077627 34 H 3.475205 2.309146 6.371073 3.366068 2.063575 35 H 4.395666 4.985759 6.983094 2.537930 5.222318 36 H 4.792826 3.953890 5.492192 3.110952 5.218773 37 H 3.807221 4.640612 7.104800 3.857835 5.974242 38 H 5.276001 4.629493 6.440421 0.978115 2.462792 39 H 6.519096 4.506057 4.508953 2.339115 3.896138 40 H 6.953442 2.578652 2.616023 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941738 3.465072 6.164504 4.902965 2.137105 43 H 2.458084 6.836720 11.150898 6.243120 6.754726 44 H 8.099243 6.422297 7.213215 4.654513 3.141266 45 H 4.460954 8.715179 12.723921 7.101414 7.999104 46 H 4.925317 7.447286 10.203746 3.989918 5.989547 47 H 6.807331 10.869371 14.586891 8.555303 9.650850 48 H 7.140771 9.904144 12.468703 6.236296 8.084026 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958190 2.263725 0.000000 9 N 7.633109 10.635343 12.608808 0.000000 10 C 3.240262 3.009955 4.531472 10.396395 0.000000 11 C 2.504106 4.492921 5.982359 10.076065 1.572642 12 C 3.566550 2.446062 3.625694 10.404142 1.555421 13 C 4.692807 3.474082 4.457982 11.854985 1.542537 14 C 3.050496 5.429873 7.079441 10.143482 2.570062 15 C 1.298182 4.924720 6.526884 8.894939 2.576699 16 C 5.537543 4.357266 4.733541 12.950511 2.585603 17 C 5.532678 3.771444 4.794576 12.265963 2.559821 18 C 1.384325 6.010958 7.768197 6.884060 4.467455 19 C 6.873644 5.288869 5.296734 14.257131 3.879799 20 C 6.870256 4.803274 5.348278 13.628009 3.857593 21 C 6.048928 2.209455 1.325951 12.216635 3.628888 22 C 2.320136 6.531673 7.994667 7.797483 4.856443 23 C 7.426521 5.450453 5.562052 14.542822 4.347264 24 C 2.461847 6.697404 8.586073 5.409885 5.568063 25 C 6.400855 1.327376 1.358438 11.656269 4.163058 26 C 3.755696 7.883801 9.659716 4.843554 6.864703 27 C 2.838253 6.471500 8.543008 4.846807 5.615143 28 C 4.892334 8.724864 10.565930 3.518451 7.959412 29 C 4.226363 7.468045 9.551967 3.521239 6.906420 30 C 5.089077 8.545905 10.523549 2.596356 7.985696 31 C 6.487330 9.668075 11.648443 1.163970 9.303087 32 H 3.334678 5.010471 6.143775 10.966605 2.150741 33 H 2.933020 2.742840 4.174207 9.418350 2.165306 34 H 4.045901 3.318163 3.932661 11.087483 2.198709 35 H 2.826218 5.329317 7.218628 9.362322 2.845345 36 H 4.087163 5.565236 7.048313 11.108715 2.785482 37 H 3.283415 6.432119 8.037182 10.194963 3.518417 38 H 3.789550 1.955364 4.093504 9.699046 1.947386 39 H 5.312561 3.618573 5.026591 11.573669 2.720136 40 H 7.600212 6.119317 5.845828 15.090238 4.741282 41 H 7.617605 5.381891 5.939585 14.049544 4.727916 42 H 6.399723 3.239110 2.152532 12.829253 4.032851 43 H 3.362963 7.398802 8.745731 7.767975 5.879042 44 H 7.108888 2.106050 2.152872 11.809221 5.000803 45 H 4.118728 8.312812 9.932472 5.643974 7.164536 46 H 2.455527 5.721330 7.879367 5.665598 4.826132 47 H 5.859000 9.678137 11.441936 3.498388 8.941514 48 H 4.854199 7.587000 9.732405 3.503402 7.224510 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098631 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507791 17 C 3.586202 3.662134 1.400478 3.651909 4.947126 18 C 3.693103 4.459643 5.944432 4.303329 2.231790 19 C 4.457999 4.424019 2.457947 4.878294 5.847114 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663141 6.170619 5.464745 22 C 3.934239 4.625562 6.236000 4.770285 2.452552 23 C 5.091408 5.112154 2.804804 5.214096 6.554167 24 C 4.957893 5.563960 7.076570 5.360070 3.595842 25 C 5.686742 3.495985 4.290462 6.627011 6.184583 26 C 6.194407 6.714438 8.378515 6.636046 4.748975 27 C 5.233975 5.791976 7.081829 5.410618 4.130383 28 C 7.386268 7.832933 9.479917 7.714793 5.997411 29 C 6.598497 7.055447 8.351339 6.685458 5.518909 30 C 7.568435 7.989988 9.476288 7.744372 6.327922 31 C 8.945428 9.309612 10.775920 9.054212 7.741596 32 H 1.093659 2.838211 2.639251 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158977 2.587046 34 H 2.781357 1.089329 2.839846 4.260676 3.137703 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729272 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422260 2.762343 3.796262 3.771564 39 H 3.774078 3.895030 2.132920 3.656861 4.977996 40 H 5.167465 5.105774 3.433306 5.655371 6.482975 41 H 5.645317 5.738288 3.432396 5.414087 7.059277 42 H 5.129772 2.887603 3.960047 6.446129 5.647550 43 H 4.968836 5.511731 7.240145 5.807232 3.512404 44 H 6.537438 4.479822 5.093918 7.346990 7.024444 45 H 6.384038 6.906495 8.651685 6.939538 4.881950 46 H 4.577287 5.181818 6.231831 4.653648 3.718297 47 H 8.327271 8.741111 10.465996 8.688304 6.895610 48 H 7.057955 7.474689 8.593913 7.015651 6.146655 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866499 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352645 6.837757 4.569119 5.043402 22 C 6.691860 7.346470 1.374757 8.042655 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844909 1.474388 9.298039 9.216261 25 C 4.952643 4.418289 7.270849 5.637824 5.159937 26 C 9.160846 9.208744 2.518006 10.530102 10.575909 27 C 8.135050 7.619926 2.489249 9.445301 8.997582 28 C 10.354916 10.202237 3.790254 11.718125 11.583957 29 C 9.456150 8.788658 3.771493 10.750179 10.157303 30 C 10.496200 10.022490 4.287725 11.826987 11.402490 31 C 11.842532 11.241086 5.720094 13.159601 12.612420 32 H 2.750736 3.857302 4.323177 3.978580 4.823991 33 H 4.149828 4.513290 3.628369 5.486150 5.771442 34 H 2.902043 4.139860 4.791168 4.181589 5.135332 35 H 4.588930 3.870993 4.121355 5.613340 5.026838 36 H 3.402007 3.024751 5.370349 4.186849 3.872567 37 H 4.571192 4.651744 4.315644 5.534681 5.600019 38 H 4.050795 2.940722 4.957545 5.114391 4.265025 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415447 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830640 7.109783 4.414801 5.398657 43 H 7.612514 8.387924 2.218439 8.951149 9.636121 44 H 5.844299 4.979466 7.978428 6.428703 5.631603 45 H 9.289276 9.603515 2.749892 10.658816 10.943133 46 H 7.369401 6.657698 2.675478 8.636600 8.025460 47 H 11.288137 11.233558 4.665552 12.659230 12.613417 48 H 9.790303 8.865484 4.638583 11.031548 10.203255 21 22 23 24 25 21 C 0.000000 22 C 6.926647 0.000000 23 C 5.116592 8.889540 0.000000 24 C 7.804301 2.546450 9.844818 0.000000 25 C 2.096058 7.722290 5.704807 7.931754 0.000000 26 C 8.866405 3.040587 11.151274 1.406466 9.065443 27 C 7.928759 3.785778 9.802050 1.406135 7.695640 28 C 9.885534 4.426587 12.256474 2.431518 9.867139 29 C 9.051182 4.970841 11.038172 2.431243 8.620571 30 C 9.976754 5.237714 12.213624 2.813532 9.671280 31 C 11.193332 6.646525 13.486265 4.245917 10.733950 32 H 4.986677 4.229907 4.847638 5.704627 6.082909 33 H 3.212807 3.871119 6.152573 4.633053 3.882066 34 H 2.658148 4.642348 5.125874 6.040107 4.151326 35 H 6.441964 4.883771 5.769507 4.927688 6.570758 36 H 6.205533 5.795621 4.359815 6.424048 6.645257 37 H 7.051432 4.633137 5.967354 5.385289 7.643519 38 H 3.709969 5.718071 5.167905 5.629198 3.182082 39 H 4.733815 7.337599 3.378697 7.476990 4.359052 40 H 5.075418 8.535146 2.164661 10.006481 6.379541 41 H 5.829386 9.484966 2.145790 9.896386 5.632464 42 H 1.080850 6.991682 5.196263 8.194211 3.154959 43 H 7.673278 1.079819 9.861362 2.953572 8.536809 44 H 3.140449 8.543305 6.307212 8.497092 1.081039 45 H 9.046826 2.744145 11.396690 2.166608 9.473500 46 H 7.308886 4.047838 8.896059 2.148702 6.968622 47 H 10.748504 5.087278 13.247575 3.414329 10.789953 48 H 9.353664 5.911644 11.188444 3.414062 8.691079 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832355 6.153848 8.101092 7.535758 8.417275 33 H 5.733603 4.909818 6.823659 6.145419 7.008899 34 H 7.083174 6.476386 8.293725 7.780490 8.610058 35 H 6.262583 4.725516 7.206770 5.914055 7.064967 36 H 7.717641 6.398418 8.780457 7.641848 8.755379 37 H 6.541071 5.591873 7.645953 6.848138 7.787936 38 H 6.965573 5.254169 7.809362 6.323648 7.537075 39 H 8.870155 7.072755 9.756061 8.149023 9.442422 40 H 11.179338 10.263183 12.416458 11.595530 12.615824 41 H 11.280764 9.549403 12.217304 10.632513 11.929679 42 H 9.188294 8.482260 10.289054 9.661948 10.512505 43 H 2.932048 4.329682 4.271318 5.333238 5.317432 44 H 9.627861 8.110115 10.315964 8.910241 9.992709 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969283 2.631999 1.779506 0.000000 35 H 8.310310 3.063919 4.262852 4.761369 0.000000 36 H 10.038574 2.504685 4.730625 4.559516 1.776004 37 H 9.102764 2.483430 4.864426 4.903141 1.774367 38 H 8.700181 4.050710 2.602133 3.472970 3.491865 39 H 10.592187 4.314120 4.552821 4.598602 3.559434 40 H 13.975276 4.506071 6.160858 4.660337 6.484498 41 H 13.077559 5.801476 6.627302 6.136240 5.586595 42 H 11.776151 4.948295 3.598869 2.560377 6.873852 43 H 6.655950 5.164322 4.722181 5.433222 5.936487 44 H 10.955837 7.016596 4.777118 5.203771 7.172630 45 H 4.590950 6.867880 5.948218 7.113230 6.724902 46 H 4.608234 5.582582 4.415931 5.965873 3.871645 47 H 2.679506 8.980839 7.715723 9.136396 8.224890 48 H 2.681522 8.061395 6.627457 8.296587 6.131043 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454635 0.000000 40 H 4.993428 6.183436 6.090259 4.956631 0.000000 41 H 4.535135 6.302393 4.815643 2.503486 4.302640 42 H 6.467758 7.226496 4.536985 5.388230 4.703640 43 H 6.827652 5.588283 6.718542 8.400808 9.375074 44 H 7.335237 8.394378 3.709960 4.758053 7.205000 45 H 8.026191 6.748433 7.500482 9.376263 11.218908 46 H 5.569720 4.982356 4.337282 6.054057 9.507607 47 H 9.765349 8.558224 8.841815 10.813934 13.319387 48 H 7.888244 7.263562 6.398508 8.119473 11.935412 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531269 7.666839 0.000000 44 H 5.920340 4.170250 9.359248 0.000000 45 H 11.718158 9.245945 2.271314 10.118211 0.000000 46 H 8.531372 7.927074 4.798480 7.359649 4.300288 47 H 13.268178 11.104762 4.721836 11.244983 2.456555 48 H 10.575626 10.055155 6.354244 8.860111 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564577962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2542 1000. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2876 249. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000270 -0.000000712 -0.000000562 2 9 0.000000129 -0.000000859 -0.000000185 3 9 -0.000000081 -0.000000109 -0.000000158 4 8 -0.000000102 0.000000395 0.000000164 5 7 -0.000000133 -0.000000267 0.000000771 6 7 0.000000019 0.000000002 -0.000000304 7 7 -0.000000372 -0.000000089 0.000001034 8 7 -0.000000342 -0.000000451 0.000001336 9 7 -0.000000175 0.000001201 0.000000129 10 6 -0.000000061 -0.000000093 0.000000089 11 6 0.000000179 -0.000000185 -0.000000548 12 6 -0.000000040 -0.000000393 0.000000262 13 6 -0.000000014 -0.000000089 -0.000000033 14 6 0.000000112 0.000000302 -0.000000741 15 6 0.000000035 -0.000000242 -0.000000521 16 6 0.000000232 -0.000000419 -0.000000211 17 6 -0.000000017 0.000000312 0.000000082 18 6 0.000000287 -0.000000133 -0.000000207 19 6 -0.000000097 -0.000000490 -0.000000276 20 6 -0.000000034 0.000000309 -0.000000005 21 6 -0.000000064 -0.000000834 0.000000972 22 6 0.000000116 -0.000000606 -0.000000546 23 6 0.000000201 -0.000000079 0.000000039 24 6 0.000000045 0.000000125 -0.000000339 25 6 -0.000000139 -0.000000082 0.000001309 26 6 0.000000035 0.000000000 -0.000000394 27 6 -0.000000001 0.000000567 -0.000000008 28 6 -0.000000016 0.000000263 -0.000000333 29 6 -0.000000031 0.000000861 0.000000039 30 6 -0.000000078 0.000000680 -0.000000043 31 6 -0.000000046 0.000000974 0.000000001 32 1 0.000000193 -0.000000493 -0.000000568 33 1 -0.000000070 -0.000000376 0.000000374 34 1 0.000000013 -0.000000778 0.000000235 35 1 0.000000116 0.000000545 -0.000000670 36 1 0.000000154 0.000000306 -0.000000821 37 1 0.000000263 0.000000146 -0.000001116 38 1 -0.000000094 0.000000346 0.000000477 39 1 -0.000000100 0.000000596 0.000000131 40 1 0.000000156 -0.000000786 -0.000000234 41 1 -0.000000067 0.000000605 0.000000085 42 1 -0.000000162 -0.000001013 0.000000943 43 1 0.000000194 -0.000000786 -0.000000578 44 1 -0.000000425 0.000000197 0.000001601 45 1 0.000000137 -0.000000403 -0.000000419 46 1 -0.000000063 0.000000718 -0.000000100 47 1 0.000000064 0.000000116 -0.000000265 48 1 -0.000000126 0.000001199 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001601 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000045 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 78 DE= 3.14D-11 DEPred=-2.07D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00122 0.00241 0.00298 0.00455 0.00574 Eigenvalues --- 0.00694 0.00957 0.01221 0.01417 0.01452 Eigenvalues --- 0.01748 0.01836 0.01930 0.02000 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02125 0.02130 Eigenvalues --- 0.02141 0.02150 0.02162 0.02186 0.02194 Eigenvalues --- 0.02204 0.02228 0.02233 0.02256 0.02388 Eigenvalues --- 0.02444 0.02612 0.02713 0.02871 0.03813 Eigenvalues --- 0.04730 0.04871 0.05193 0.05528 0.05609 Eigenvalues --- 0.05625 0.05823 0.05937 0.06405 0.07198 Eigenvalues --- 0.07793 0.08082 0.08274 0.09413 0.12277 Eigenvalues --- 0.14080 0.15135 0.15261 0.15963 0.15993 Eigenvalues --- 0.16001 0.16005 0.16007 0.16010 0.16013 Eigenvalues --- 0.16015 0.16103 0.16112 0.16429 0.17378 Eigenvalues --- 0.18039 0.18656 0.20083 0.21026 0.21955 Eigenvalues --- 0.22436 0.22722 0.23025 0.23981 0.24086 Eigenvalues --- 0.24191 0.24452 0.24822 0.24952 0.25022 Eigenvalues --- 0.25175 0.25694 0.25764 0.26075 0.26491 Eigenvalues --- 0.27083 0.27319 0.28152 0.29120 0.30828 Eigenvalues --- 0.31716 0.31919 0.33215 0.34218 0.34429 Eigenvalues --- 0.34537 0.34658 0.34713 0.34843 0.35192 Eigenvalues --- 0.35284 0.35436 0.35504 0.35535 0.35556 Eigenvalues --- 0.35638 0.35700 0.35749 0.35998 0.36134 Eigenvalues --- 0.36170 0.40473 0.41011 0.41608 0.41970 Eigenvalues --- 0.42316 0.42865 0.43989 0.44525 0.45422 Eigenvalues --- 0.45680 0.46153 0.46596 0.46943 0.47138 Eigenvalues --- 0.47213 0.48011 0.49274 0.49500 0.50982 Eigenvalues --- 0.51552 0.52949 0.53553 0.54808 0.59515 Eigenvalues --- 0.62294 0.63919 1.25484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.41119926D-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: 0.46211 0.53789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 -0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 -0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 -0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 -0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 -0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 -0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 -0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 -0.00000 0.00000 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2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R51 2.70682 0.00000 -0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 -0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 -0.00000 0.00000 0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 -0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 -0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 -0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 -0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 -0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 -0.00000 -0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 -0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 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 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.986263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801153 2.573665 2 9 0 -3.571808 -1.088437 1.762074 3 9 0 -7.055757 -1.114350 -1.388147 4 8 0 -0.881493 0.248944 -1.298831 5 7 0 -2.097696 2.061157 0.693432 6 7 0 1.545450 -1.031312 0.247030 7 7 0 -1.780921 2.763223 -0.430089 8 7 0 -3.429269 3.811262 0.714031 9 7 0 8.644192 1.043172 -1.642080 10 6 0 -1.567085 -0.226785 -0.158141 11 6 0 -0.895875 -1.588491 0.252272 12 6 0 -1.417775 0.807713 0.993752 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813846 -2.555116 -0.943458 15 6 0 0.473756 -1.417740 0.869462 16 6 0 -3.985248 -0.883654 0.479317 17 6 0 -3.549059 -0.283557 -1.777165 18 6 0 2.657254 -1.002421 1.071295 19 6 0 -5.327665 -1.107731 0.209039 20 6 0 -4.888880 -0.495666 -2.100924 21 6 0 -3.082338 2.703241 1.354402 22 6 0 2.414600 -1.387444 2.368535 23 6 0 -5.757331 -0.904314 -1.097020 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610169 3.797928 -0.369598 26 6 0 5.138488 -0.616797 1.258708 27 6 0 4.007943 -0.103747 -0.816663 28 6 0 6.344636 -0.202511 0.711602 29 6 0 5.210082 0.312395 -1.373800 30 6 0 6.390328 0.267278 -0.612927 31 6 0 7.633470 0.695268 -1.181394 32 1 0 -1.542248 -2.027670 1.017396 33 1 0 -0.355615 1.018408 1.134293 34 1 0 -1.835898 0.425653 1.924258 35 1 0 -0.157223 -2.147933 -1.712959 36 1 0 -1.803880 -2.721142 -1.375112 37 1 0 -0.415027 -3.519413 -0.617077 38 1 0 -1.049491 1.210160 -1.366278 39 1 0 -2.849504 0.027236 -2.543516 40 1 0 -6.008121 -1.427823 0.988358 41 1 0 -5.258938 -0.349806 -3.109119 42 1 0 -3.501924 2.336898 2.280672 43 1 0 3.102666 -1.446916 3.198618 44 1 0 -2.616097 4.564913 -1.131401 45 1 0 5.127372 -0.983329 2.279620 46 1 0 3.094393 -0.070015 -1.398059 47 1 0 7.254712 -0.241905 1.300138 48 1 0 5.242811 0.674000 -2.395831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676224 4.289000 6.323613 0.000000 5 N 5.154888 3.637986 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799496 7 N 6.022558 4.779972 6.616445 2.808074 1.362184 8 N 7.241516 5.012560 6.467783 4.820050 2.199176 9 N 9.388879 12.859341 15.849535 9.564899 11.039885 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742962 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267838 10.020178 4.439160 5.669025 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039660 3.844814 6.154968 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195341 5.921118 23 C 7.526503 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643281 11.181130 5.223400 6.599258 25 C 7.163516 5.417133 6.703072 4.055501 2.099770 26 C 4.730119 8.737567 12.488115 6.597779 7.736494 27 C 4.997736 8.066729 11.124449 4.925795 6.651769 28 C 6.107512 10.011204 13.594518 7.514159 8.740566 29 C 6.318623 9.429614 12.348546 6.092366 7.793281 30 C 6.798876 10.330670 13.539094 7.304121 8.773320 31 C 8.227313 11.721939 14.801718 8.527461 10.003810 32 H 2.781433 2.357078 6.084371 3.314283 4.139080 33 H 3.353847 3.895741 7.470158 2.605516 2.077626 34 H 3.475206 2.309146 6.371072 3.366068 2.063576 35 H 4.395668 4.985758 6.983092 2.537930 5.222317 36 H 4.792828 3.953888 5.492190 3.110952 5.218773 37 H 3.807224 4.640611 7.104799 3.857835 5.974242 38 H 5.275996 4.629494 6.440424 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248942 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941740 3.465075 6.164501 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243117 6.754725 44 H 8.099239 6.422301 7.213219 4.654512 3.141266 45 H 4.460954 8.715196 12.723927 7.101427 7.999157 46 H 4.925315 7.447272 10.203738 3.989893 5.989492 47 H 6.807331 10.869384 14.586896 8.555314 9.650892 48 H 7.140770 9.904133 12.468696 6.236279 8.083984 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635340 12.608808 0.000000 10 C 3.240263 3.009955 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404144 1.555421 13 C 4.692808 3.474083 4.457982 11.854985 1.542537 14 C 3.050494 5.429872 7.079440 10.143481 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733544 12.950511 2.585603 17 C 5.532678 3.771444 4.794575 12.265962 2.559821 18 C 1.384325 6.010959 7.768201 6.884059 4.467456 19 C 6.873645 5.288872 5.296736 14.257131 3.879799 20 C 6.870256 4.803275 5.348276 13.628007 3.857593 21 C 6.048932 2.209455 1.325951 12.216637 3.628888 22 C 2.320136 6.531671 7.994669 7.797482 4.856443 23 C 7.426521 5.450455 5.562053 14.542821 4.347263 24 C 2.461847 6.697406 8.586078 5.409885 5.568065 25 C 6.400856 1.327376 1.358438 11.656265 4.163058 26 C 3.755694 7.883831 9.659754 4.843555 6.864713 27 C 2.838255 6.471468 8.542976 4.846807 5.615134 28 C 4.892333 8.724890 10.565964 3.518451 7.959420 29 C 4.226365 7.468016 9.551936 3.521239 6.906412 30 C 5.089077 8.545904 10.523551 2.596356 7.985697 31 C 6.487330 9.668073 11.648444 1.163970 9.303088 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933025 2.742839 4.174207 9.418353 2.165306 34 H 4.045906 3.318163 3.932662 11.087487 2.198709 35 H 2.826216 5.329315 7.218626 9.362322 2.845344 36 H 4.087161 5.565236 7.048312 11.108715 2.785481 37 H 3.283413 6.432118 8.037182 10.194962 3.518417 38 H 3.789549 1.955363 4.093502 9.699043 1.947386 39 H 5.312560 3.618572 5.026588 11.573666 2.720136 40 H 7.600212 6.119320 5.845831 15.090238 4.741281 41 H 7.617604 5.381891 5.939583 14.049542 4.727916 42 H 6.399729 3.239110 2.152532 12.829257 4.032850 43 H 3.362963 7.398798 8.745730 7.767972 5.879041 44 H 7.108888 2.106050 2.152872 11.809215 5.000804 45 H 4.118724 8.312863 9.932537 5.643975 7.164552 46 H 2.455531 5.721266 7.879301 5.665598 4.826111 47 H 5.858998 9.678178 11.441990 3.498389 8.941527 48 H 4.854202 7.586949 9.732349 3.503402 7.224497 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459648 5.944433 4.303327 2.231791 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554167 24 C 4.957893 5.563965 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714463 8.378522 6.636030 4.748973 27 C 5.233977 5.791957 7.081821 5.410631 4.130384 28 C 7.386266 7.832955 9.479924 7.714780 5.997410 29 C 6.598499 7.055432 8.351332 6.685470 5.518910 30 C 7.568435 7.989991 9.476289 7.744371 6.327921 31 C 8.945428 9.309615 10.775920 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511730 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384033 6.906536 8.651697 6.939511 4.881946 46 H 4.577292 5.181778 6.231816 4.653678 3.718300 47 H 8.327268 8.741143 10.466006 8.688284 6.895609 48 H 7.057958 7.474660 8.593901 7.015672 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352643 6.837762 4.569120 5.043399 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216260 25 C 4.952647 4.418290 7.270850 5.637828 5.159939 26 C 9.160854 9.208749 2.518006 10.530108 10.575912 27 C 8.135043 7.619919 2.489249 9.445296 8.997576 28 C 10.354923 10.202241 3.790253 11.718131 11.583960 29 C 9.456144 8.788652 3.771493 10.750174 10.157297 30 C 10.496201 10.022489 4.287725 11.826988 11.402489 31 C 11.842532 11.241085 5.720094 13.159602 12.612418 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791175 4.181588 5.135330 35 H 4.588928 3.870991 4.121353 5.613338 5.026836 36 H 3.402005 3.024750 5.370347 4.186846 3.872566 37 H 4.571191 4.651744 4.315641 5.534680 5.600018 38 H 4.050796 2.940724 4.957543 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830637 7.109791 4.414801 5.398653 43 H 7.612516 8.387924 2.218439 8.951151 9.636121 44 H 5.844303 4.979467 7.978428 6.428707 5.631605 45 H 9.289289 9.603522 2.749891 10.658826 10.943139 46 H 7.369387 6.657685 2.675478 8.636589 8.025449 47 H 11.288148 11.233565 4.665551 12.659239 12.613423 48 H 9.790293 8.865474 4.638583 11.031539 10.203246 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804308 2.546449 9.844818 0.000000 25 C 2.096058 7.722290 5.704810 7.931757 0.000000 26 C 8.866442 3.040588 11.151278 1.406466 9.065476 27 C 7.928731 3.785776 9.802045 1.406135 7.695605 28 C 9.885566 4.426587 12.256478 2.431518 9.867169 29 C 9.051157 4.970839 11.038167 2.431243 8.620538 30 C 9.976758 5.237713 12.213624 2.813532 9.671279 31 C 11.193335 6.646524 13.486265 4.245917 10.733948 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871120 6.152573 4.633060 3.882066 34 H 2.658149 4.642353 5.125873 6.040115 4.151326 35 H 6.441963 4.883770 5.769505 4.927685 6.570755 36 H 6.205532 5.795621 4.359813 6.424046 6.645257 37 H 7.051432 4.633137 5.967353 5.385285 7.643518 38 H 3.709967 5.718068 5.167907 5.629197 3.182080 39 H 4.733812 7.337599 3.378697 7.476989 4.359050 40 H 5.075420 8.535148 2.164661 10.006482 6.379546 41 H 5.829383 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991688 5.196261 8.194220 3.154959 43 H 7.673279 1.079819 9.861363 2.953570 8.536805 44 H 3.140449 8.543303 6.307216 8.497093 1.081039 45 H 9.046887 2.744148 11.396697 2.166607 9.473559 46 H 7.308829 4.047835 8.896049 2.148702 6.968553 47 H 10.748554 5.087279 13.247581 3.414328 10.790002 48 H 9.353617 5.911641 11.188436 3.414062 8.691020 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733633 4.909796 6.823685 6.145402 7.008903 34 H 7.083200 6.476372 8.293748 7.780478 8.610063 35 H 6.262567 4.725531 7.206756 5.914068 7.064966 36 H 7.717627 6.398430 8.780444 7.641859 8.755378 37 H 6.541046 5.591893 7.645932 6.848155 7.787934 38 H 6.965588 5.254147 7.809375 6.323629 7.537073 39 H 8.870158 7.072747 9.756064 8.149016 9.442420 40 H 11.179345 10.263178 12.416464 11.595526 12.615825 41 H 11.280766 9.549397 12.217305 10.632508 11.929677 42 H 9.188332 8.482236 10.289088 9.661926 10.512512 43 H 2.932050 4.329678 4.271318 5.333233 5.317430 44 H 9.627894 8.110077 10.315994 8.910204 9.992706 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271139 0.000000 34 H 9.969288 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102763 2.483430 4.864426 4.903142 1.774367 38 H 8.700178 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314122 4.552821 4.598601 3.559433 40 H 13.975276 4.506071 6.160858 4.660336 6.484496 41 H 13.077557 5.801477 6.627302 6.136239 5.586593 42 H 11.776156 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722178 5.433224 5.936488 44 H 10.955833 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867874 5.948267 7.113273 6.724874 46 H 4.608234 5.582587 4.415883 5.965840 3.871680 47 H 2.679506 8.980835 7.715761 9.136429 8.224869 48 H 2.681522 8.061399 6.627425 8.296563 6.131066 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388226 4.703640 43 H 6.827654 5.588286 6.718537 8.400807 9.375076 44 H 7.335236 8.394377 3.709959 4.758052 7.205005 45 H 8.026165 6.748390 7.500507 9.376270 11.218919 46 H 5.569747 4.982400 4.337237 6.054043 9.507596 47 H 9.765330 8.558193 8.841835 10.813939 13.319397 48 H 7.888264 7.263594 6.398477 8.119462 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920342 4.170250 9.359242 0.000000 45 H 11.718161 9.246008 2.271322 10.118270 0.000000 46 H 8.531363 7.927023 4.798475 7.359576 4.300288 47 H 13.268181 11.104813 4.721838 11.245032 2.456555 48 H 10.575618 10.055113 6.354239 8.860046 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564675753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2747 1581. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3164 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000186 -0.000000793 -0.000000570 2 9 0.000000119 -0.000000843 -0.000000251 3 9 0.000000036 -0.000000091 -0.000000120 4 8 -0.000000053 0.000000344 0.000000148 5 7 -0.000000221 -0.000000351 0.000000844 6 7 0.000000004 0.000000008 -0.000000340 7 7 -0.000000188 0.000000016 0.000000911 8 7 -0.000000279 -0.000000582 0.000001469 9 7 -0.000000177 0.000001182 0.000000132 10 6 -0.000000007 -0.000000077 -0.000000030 11 6 0.000000133 -0.000000178 -0.000000464 12 6 -0.000000047 -0.000000461 0.000000336 13 6 0.000000006 -0.000000075 -0.000000023 14 6 0.000000172 0.000000251 -0.000000783 15 6 0.000000222 -0.000000212 -0.000000478 16 6 0.000000078 -0.000000473 -0.000000091 17 6 -0.000000025 0.000000309 0.000000046 18 6 0.000000019 -0.000000137 -0.000000463 19 6 0.000000108 -0.000000477 -0.000000156 20 6 -0.000000032 0.000000310 0.000000006 21 6 -0.000000207 -0.000000647 0.000001007 22 6 0.000000182 -0.000000605 -0.000000416 23 6 0.000000012 -0.000000090 -0.000000097 24 6 0.000000126 0.000000135 -0.000000218 25 6 -0.000000294 -0.000000070 0.000001314 26 6 0.000000113 -0.000000005 -0.000000312 27 6 -0.000000051 0.000000575 -0.000000167 28 6 0.000000003 0.000000259 -0.000000223 29 6 -0.000000024 0.000000855 -0.000000041 30 6 -0.000000043 0.000000688 -0.000000059 31 6 -0.000000069 0.000000986 0.000000013 32 1 0.000000174 -0.000000452 -0.000000582 33 1 -0.000000023 -0.000000392 0.000000377 34 1 0.000000015 -0.000000772 0.000000232 35 1 0.000000097 0.000000540 -0.000000652 36 1 0.000000164 0.000000311 -0.000000799 37 1 0.000000241 0.000000182 -0.000001106 38 1 -0.000000149 0.000000368 0.000000460 39 1 -0.000000085 0.000000610 0.000000124 40 1 0.000000129 -0.000000786 -0.000000257 41 1 -0.000000074 0.000000609 0.000000073 42 1 -0.000000095 -0.000001002 0.000000857 43 1 0.000000212 -0.000000805 -0.000000519 44 1 -0.000000392 0.000000176 0.000001589 45 1 0.000000131 -0.000000344 -0.000000457 46 1 -0.000000058 0.000000689 -0.000000087 47 1 0.000000047 0.000000138 -0.000000270 48 1 -0.000000134 0.000001181 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001589 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000018 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 79 DE= -4.73D-11 DEPred=-1.99D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00109 0.00241 0.00314 0.00469 0.00568 Eigenvalues --- 0.00696 0.00956 0.01216 0.01416 0.01454 Eigenvalues --- 0.01748 0.01845 0.01928 0.02000 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02187 0.02194 Eigenvalues --- 0.02204 0.02228 0.02233 0.02257 0.02382 Eigenvalues --- 0.02444 0.02599 0.02704 0.02876 0.03813 Eigenvalues --- 0.04739 0.04870 0.05193 0.05529 0.05608 Eigenvalues --- 0.05623 0.05821 0.05935 0.06408 0.07180 Eigenvalues --- 0.07798 0.08085 0.08287 0.09415 0.12302 Eigenvalues --- 0.14018 0.15092 0.15323 0.15962 0.15994 Eigenvalues --- 0.16001 0.16005 0.16007 0.16010 0.16012 Eigenvalues --- 0.16016 0.16101 0.16112 0.16442 0.17385 Eigenvalues --- 0.18068 0.18702 0.19941 0.20756 0.21958 Eigenvalues --- 0.22432 0.22716 0.23057 0.23948 0.24106 Eigenvalues --- 0.24165 0.24452 0.24799 0.24929 0.25012 Eigenvalues --- 0.25171 0.25699 0.25766 0.26060 0.26527 Eigenvalues --- 0.27101 0.27346 0.28154 0.29131 0.30816 Eigenvalues --- 0.31714 0.31927 0.33027 0.34261 0.34427 Eigenvalues --- 0.34539 0.34656 0.34713 0.34843 0.35192 Eigenvalues --- 0.35275 0.35436 0.35500 0.35532 0.35552 Eigenvalues --- 0.35638 0.35709 0.35753 0.35990 0.36118 Eigenvalues --- 0.36154 0.40477 0.40999 0.41586 0.41986 Eigenvalues --- 0.42371 0.42872 0.43975 0.44497 0.45436 Eigenvalues --- 0.45699 0.46162 0.46622 0.46914 0.47133 Eigenvalues --- 0.47225 0.48039 0.49206 0.49501 0.51140 Eigenvalues --- 0.51551 0.52980 0.53531 0.54843 0.59545 Eigenvalues --- 0.62669 0.63889 1.25586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.00469894D-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= 1.08764974D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 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D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13735 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00549 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.541211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801158 2.573660 2 9 0 -3.571807 -1.088439 1.762072 3 9 0 -7.055757 -1.114346 -1.388147 4 8 0 -0.881494 0.248946 -1.298831 5 7 0 -2.097696 2.061156 0.693437 6 7 0 1.545451 -1.031313 0.247028 7 7 0 -1.780922 2.763224 -0.430083 8 7 0 -3.429269 3.811260 0.714042 9 7 0 8.644194 1.043167 -1.642080 10 6 0 -1.567085 -0.226785 -0.158142 11 6 0 -0.895875 -1.588491 0.252268 12 6 0 -1.417774 0.807711 0.993753 13 6 0 -3.056457 -0.467852 -0.479200 14 6 0 -0.813846 -2.555114 -0.943464 15 6 0 0.473757 -1.417742 0.869458 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549059 -0.283553 -1.777165 18 6 0 2.657254 -1.002422 1.071293 19 6 0 -5.327665 -1.107731 0.209038 20 6 0 -4.888881 -0.495661 -2.100924 21 6 0 -3.082336 2.703238 1.354410 22 6 0 2.414600 -1.387447 2.368532 23 6 0 -5.757332 -0.904310 -1.097021 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610170 3.797929 -0.369588 26 6 0 5.138484 -0.616771 1.258717 27 6 0 4.007948 -0.103772 -0.816672 28 6 0 6.344631 -0.202486 0.711610 29 6 0 5.210087 0.312369 -1.373809 30 6 0 6.390329 0.267277 -0.612928 31 6 0 7.633471 0.695265 -1.181394 32 1 0 -1.542248 -2.027672 1.017391 33 1 0 -0.355614 1.018406 1.134294 34 1 0 -1.835896 0.425649 1.924259 35 1 0 -0.157223 -2.147929 -1.712965 36 1 0 -1.803881 -2.721139 -1.375118 37 1 0 -0.415027 -3.519412 -0.617085 38 1 0 -1.049492 1.210163 -1.366277 39 1 0 -2.849505 0.027241 -2.543516 40 1 0 -6.008121 -1.427824 0.988356 41 1 0 -5.258940 -0.349799 -3.109118 42 1 0 -3.501921 2.336893 2.280680 43 1 0 3.102665 -1.446923 3.198615 44 1 0 -2.616100 4.564916 -1.131390 45 1 0 5.127364 -0.983282 2.279636 46 1 0 3.094402 -0.070058 -1.398076 47 1 0 7.254703 -0.241861 1.300154 48 1 0 5.242821 0.673954 -2.395847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676224 4.289000 6.323613 0.000000 5 N 5.154887 3.637985 6.244932 2.955061 0.000000 6 N 2.575969 5.337129 8.755654 3.149413 4.799496 7 N 6.022558 4.779971 6.616443 2.808075 1.362184 8 N 7.241514 5.012558 6.467782 4.820051 2.199176 9 N 9.388879 12.859342 15.849537 9.564901 11.039889 10 C 3.913956 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112904 6.392177 2.404640 3.867677 12 C 3.742961 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421450 2.827298 5.063365 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260095 1.363208 3.601203 3.752050 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267837 10.020178 4.439160 5.669024 19 C 6.559977 2.344210 2.353157 4.886991 4.550734 20 C 7.441397 4.124174 2.363510 4.154148 4.704942 21 C 6.039658 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024472 10.191903 5.195341 5.921116 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643280 11.181130 5.223401 6.599257 25 C 7.163515 5.417132 6.703071 4.055502 2.099770 26 C 4.730119 8.737563 12.488114 6.597776 7.736481 27 C 4.997736 8.066733 11.124452 4.925802 6.651784 28 C 6.107512 10.011201 13.594517 7.514157 8.740555 29 C 6.318624 9.429618 12.348549 6.092373 7.793296 30 C 6.798877 10.330671 13.539095 7.304123 8.773321 31 C 8.227313 11.721939 14.801719 8.527463 10.003813 32 H 2.781433 2.357078 6.084370 3.314283 4.139079 33 H 3.353846 3.895741 7.470158 2.605516 2.077627 34 H 3.475204 2.309146 6.371073 3.366068 2.063575 35 H 4.395668 4.985758 6.983093 2.537930 5.222318 36 H 4.792828 3.953889 5.492191 3.110952 5.218773 37 H 3.807224 4.640612 7.104799 3.857835 5.974243 38 H 5.275997 4.629494 6.440423 0.978115 2.462792 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953442 2.578651 2.616024 5.858762 5.248941 41 H 8.398245 5.207735 2.602850 4.774691 5.501418 42 H 5.941737 3.465074 6.164503 4.902965 2.137105 43 H 2.458085 6.836721 11.150899 6.243118 6.754724 44 H 8.099239 6.422299 7.213217 4.654513 3.141266 45 H 4.460954 8.715188 12.723924 7.101421 7.999132 46 H 4.925316 7.447280 10.203743 3.989907 5.989522 47 H 6.807331 10.869378 14.586894 8.555309 9.650874 48 H 7.140771 9.904140 12.468701 6.236289 8.084008 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635345 12.608812 0.000000 10 C 3.240263 3.009955 4.531472 10.396397 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404146 1.555421 13 C 4.692808 3.474083 4.457983 11.854986 1.542537 14 C 3.050495 5.429872 7.079440 10.143481 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357267 4.733543 12.950512 2.585603 17 C 5.532679 3.771444 4.794576 12.265964 2.559821 18 C 1.384325 6.010959 7.768199 6.884060 4.467456 19 C 6.873645 5.288870 5.296735 14.257133 3.879799 20 C 6.870256 4.803275 5.348277 13.628009 3.857593 21 C 6.048932 2.209455 1.325951 12.216640 3.628888 22 C 2.320137 6.531671 7.994667 7.797483 4.856442 23 C 7.426522 5.450454 5.562052 14.542823 4.347263 24 C 2.461847 6.697406 8.586077 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656271 4.163059 26 C 3.755695 7.883818 9.659737 4.843555 6.864709 27 C 2.838254 6.471486 8.542994 4.846807 5.615140 28 C 4.892334 8.724879 10.565950 3.518451 7.959417 29 C 4.226365 7.468033 9.551954 3.521239 6.906418 30 C 5.089077 8.545907 10.523553 2.596356 7.985698 31 C 6.487331 9.668078 11.648447 1.163970 9.303089 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933025 2.742840 4.174207 9.418355 2.165306 34 H 4.045905 3.318163 3.932661 11.087488 2.198709 35 H 2.826216 5.329316 7.218627 9.362321 2.845344 36 H 4.087161 5.565236 7.048312 11.108714 2.785481 37 H 3.283413 6.432118 8.037182 10.194961 3.518417 38 H 3.789550 1.955363 4.093503 9.699046 1.947386 39 H 5.312561 3.618572 5.026589 11.573668 2.720136 40 H 7.600212 6.119319 5.845830 15.090239 4.741281 41 H 7.617605 5.381891 5.939584 14.049544 4.727916 42 H 6.399728 3.239110 2.152531 12.829259 4.032851 43 H 3.362963 7.398798 8.745728 7.767973 5.879041 44 H 7.108890 2.106050 2.152872 11.809222 5.000804 45 H 4.118726 8.312839 9.932506 5.643974 7.164544 46 H 2.455529 5.721300 7.879336 5.665598 4.826123 47 H 5.858999 9.678160 11.441966 3.498389 8.941521 48 H 4.854201 7.586978 9.732380 3.503402 7.224505 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947125 18 C 3.693103 4.459646 5.944433 4.303328 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663141 6.170619 5.464746 22 C 3.934239 4.625562 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563964 7.076571 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194406 6.714452 8.378519 6.636037 4.748974 27 C 5.233977 5.791968 7.081826 5.410624 4.130383 28 C 7.386267 7.832946 9.479921 7.714786 5.997411 29 C 6.598498 7.055442 8.351337 6.685464 5.518910 30 C 7.568436 7.989992 9.476290 7.744371 6.327922 31 C 8.945428 9.309616 10.775921 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158977 2.587047 34 H 2.781358 1.089330 2.839846 4.260676 3.137704 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482975 41 H 5.645317 5.738287 3.432396 5.414087 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647552 43 H 4.968836 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346990 7.024443 45 H 6.384035 6.906517 8.651691 6.939524 4.881948 46 H 4.577290 5.181800 6.231824 4.653662 3.718299 47 H 8.327269 8.741129 10.466002 8.688293 6.895610 48 H 7.057957 7.474677 8.593908 7.015661 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352644 6.837760 4.569120 5.043400 22 C 6.691861 7.346470 1.374757 8.042656 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474388 9.298041 9.216261 25 C 4.952645 4.418290 7.270850 5.637826 5.159938 26 C 9.160850 9.208747 2.518006 10.530106 10.575911 27 C 8.135047 7.619923 2.489249 9.445299 8.997580 28 C 10.354920 10.202240 3.790254 11.718129 11.583959 29 C 9.456148 8.788656 3.771493 10.750177 10.157301 30 C 10.496202 10.022490 4.287725 11.826988 11.402490 31 C 11.842533 11.241086 5.720094 13.159603 12.612420 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628372 5.486150 5.771442 34 H 2.902042 4.139859 4.791172 4.181588 5.135331 35 H 4.588929 3.870992 4.121353 5.613339 5.026837 36 H 3.402005 3.024750 5.370348 4.186847 3.872567 37 H 4.571191 4.651744 4.315642 5.534681 5.600019 38 H 4.050796 2.940724 4.957544 5.114392 4.265026 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830638 7.109788 4.414801 5.398655 43 H 7.612515 8.387924 2.218439 8.951150 9.636121 44 H 5.844301 4.979467 7.978428 6.428705 5.631605 45 H 9.289283 9.603519 2.749891 10.658821 10.943136 46 H 7.369395 6.657692 2.675478 8.636595 8.025455 47 H 11.288143 11.233562 4.665551 12.659235 12.613421 48 H 9.790299 8.865480 4.638583 11.031545 10.203252 21 22 23 24 25 21 C 0.000000 22 C 6.926648 0.000000 23 C 5.116592 8.889541 0.000000 24 C 7.804306 2.546450 9.844818 0.000000 25 C 2.096058 7.722289 5.704809 7.931757 0.000000 26 C 8.866425 3.040588 11.151276 1.406466 9.065461 27 C 7.928747 3.785778 9.802048 1.406135 7.695625 28 C 9.885552 4.426587 12.256476 2.431518 9.867157 29 C 9.051172 4.970840 11.038170 2.431243 8.620558 30 C 9.976759 5.237713 12.213625 2.813532 9.671283 31 C 11.193337 6.646525 13.486266 4.245917 10.733953 32 H 4.986678 4.229907 4.847639 5.704626 6.082910 33 H 3.212806 3.871118 6.152573 4.633059 3.882066 34 H 2.658148 4.642350 5.125873 6.040112 4.151326 35 H 6.441964 4.883771 5.769506 4.927686 6.570757 36 H 6.205532 5.795621 4.359814 6.424047 6.645257 37 H 7.051432 4.633138 5.967353 5.385287 7.643519 38 H 3.709968 5.718068 5.167906 5.629197 3.182081 39 H 4.733813 7.337599 3.378697 7.476990 4.359051 40 H 5.075419 8.535147 2.164661 10.006482 6.379544 41 H 5.829384 9.484966 2.145790 9.896386 5.632465 42 H 1.080850 6.991684 5.196262 8.194217 3.154959 43 H 7.673277 1.079819 9.861362 2.953571 8.536805 44 H 3.140449 8.543303 6.307215 8.497094 1.081039 45 H 9.046858 2.744147 11.396694 2.166607 9.473531 46 H 7.308860 4.047836 8.896055 2.148702 6.968590 47 H 10.748532 5.087278 13.247578 3.414328 10.789980 48 H 9.353644 5.911643 11.188441 3.414062 8.691053 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101091 7.535759 8.417275 33 H 5.733620 4.909809 6.823674 6.145413 7.008904 34 H 7.083188 6.476381 8.293739 7.780486 8.610063 35 H 6.262574 4.725523 7.206762 5.914060 7.064965 36 H 7.717634 6.398424 8.780450 7.641853 8.755378 37 H 6.541058 5.591882 7.645941 6.848145 7.787933 38 H 6.965581 5.254159 7.809369 6.323640 7.537076 39 H 8.870157 7.072752 9.756063 8.149021 9.442421 40 H 11.179342 10.263181 12.416462 11.595529 12.615825 41 H 11.280766 9.549401 12.217305 10.632511 11.929678 42 H 9.188315 8.482251 10.289073 9.661940 10.512512 43 H 2.932049 4.329680 4.271318 5.333235 5.317431 44 H 9.627879 8.110099 10.315982 8.910226 9.992711 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271140 0.000000 34 H 9.969288 2.631999 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038573 2.504685 4.730625 4.559516 1.776004 37 H 9.102762 2.483430 4.864426 4.903142 1.774367 38 H 8.700181 4.050710 2.602132 3.472969 3.491865 39 H 10.592187 4.314121 4.552821 4.598602 3.559433 40 H 13.975277 4.506071 6.160858 4.660336 6.484497 41 H 13.077559 5.801477 6.627302 6.136239 5.586594 42 H 11.776157 4.948297 3.598869 2.560377 6.873852 43 H 6.655949 5.164323 4.722178 5.433222 5.936488 44 H 10.955839 7.016597 4.777118 5.203772 7.172628 45 H 4.590950 6.867877 5.948244 7.113253 6.724888 46 H 4.608234 5.582585 4.415909 5.965858 3.871662 47 H 2.679506 8.980836 7.715744 9.136415 8.224878 48 H 2.681522 8.061397 6.627444 8.296578 6.131054 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993427 6.183436 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536984 5.388228 4.703640 43 H 6.827654 5.588286 6.718538 8.400807 9.375075 44 H 7.335237 8.394378 3.709960 4.758053 7.205003 45 H 8.026177 6.748411 7.500495 9.376267 11.218914 46 H 5.569733 4.982377 4.337261 6.054050 9.507602 47 H 9.765339 8.558207 8.841826 10.813937 13.319393 48 H 7.888253 7.263577 6.398494 8.119469 11.935409 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531269 7.666840 0.000000 44 H 5.920341 4.170250 9.359243 0.000000 45 H 11.718160 9.245978 2.271319 10.118242 0.000000 46 H 8.531368 7.927050 4.798478 7.359615 4.300288 47 H 13.268180 11.104791 4.721837 11.245011 2.456555 48 H 10.575623 10.055137 6.354242 8.860083 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564164942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2973. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2469 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2973. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3318 2890. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000234 -0.000000752 -0.000000587 2 9 0.000000138 -0.000000856 -0.000000185 3 9 0.000000032 -0.000000093 -0.000000121 4 8 -0.000000058 0.000000375 0.000000145 5 7 -0.000000017 -0.000000461 0.000000718 6 7 0.000000180 0.000000060 -0.000000362 7 7 -0.000000326 -0.000000019 0.000001066 8 7 -0.000000287 -0.000000390 0.000001269 9 7 -0.000000069 0.000001228 0.000000080 10 6 -0.000000022 -0.000000053 0.000000052 11 6 0.000000134 -0.000000165 -0.000000496 12 6 -0.000000047 -0.000000399 0.000000327 13 6 0.000000034 -0.000000082 -0.000000029 14 6 0.000000140 0.000000266 -0.000000762 15 6 -0.000000011 -0.000000291 -0.000000392 16 6 0.000000077 -0.000000458 -0.000000178 17 6 -0.000000051 0.000000303 0.000000042 18 6 0.000000211 -0.000000153 -0.000000282 19 6 0.000000043 -0.000000481 -0.000000206 20 6 -0.000000044 0.000000303 0.000000029 21 6 -0.000000143 -0.000000714 0.000000961 22 6 0.000000168 -0.000000565 -0.000000582 23 6 0.000000070 -0.000000082 -0.000000072 24 6 -0.000000017 0.000000139 -0.000000346 25 6 -0.000000307 -0.000000073 0.000001377 26 6 0.000000023 -0.000000024 -0.000000342 27 6 0.000000017 0.000000570 -0.000000051 28 6 0.000000071 0.000000265 -0.000000269 29 6 -0.000000098 0.000000845 0.000000012 30 6 -0.000000051 0.000000697 -0.000000095 31 6 -0.000000199 0.000000933 0.000000082 32 1 0.000000183 -0.000000465 -0.000000585 33 1 -0.000000072 -0.000000401 0.000000373 34 1 0.000000024 -0.000000767 0.000000228 35 1 0.000000118 0.000000548 -0.000000679 36 1 0.000000157 0.000000308 -0.000000807 37 1 0.000000254 0.000000156 -0.000001104 38 1 -0.000000136 0.000000355 0.000000456 39 1 -0.000000092 0.000000606 0.000000126 40 1 0.000000136 -0.000000786 -0.000000251 41 1 -0.000000068 0.000000607 0.000000081 42 1 -0.000000149 -0.000001039 0.000000961 43 1 0.000000181 -0.000000800 -0.000000561 44 1 -0.000000399 0.000000155 0.000001617 45 1 0.000000143 -0.000000371 -0.000000429 46 1 -0.000000028 0.000000707 -0.000000079 47 1 0.000000053 0.000000123 -0.000000263 48 1 -0.000000130 0.000001190 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001617 RMS 0.000000466 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 0.000000028 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 80 DE= 3.64D-11 DEPred=-1.54D-12 R=-2.36D+01 Trust test=-2.36D+01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00241 0.00302 0.00461 0.00577 Eigenvalues --- 0.00694 0.00956 0.01220 0.01416 0.01453 Eigenvalues --- 0.01748 0.01838 0.01929 0.02000 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02186 0.02194 Eigenvalues --- 0.02204 0.02228 0.02233 0.02257 0.02388 Eigenvalues --- 0.02444 0.02608 0.02711 0.02871 0.03813 Eigenvalues --- 0.04736 0.04875 0.05194 0.05529 0.05609 Eigenvalues --- 0.05624 0.05821 0.05944 0.06406 0.07194 Eigenvalues --- 0.07799 0.08084 0.08279 0.09419 0.12295 Eigenvalues --- 0.14064 0.15157 0.15319 0.15964 0.15993 Eigenvalues --- 0.16001 0.16005 0.16007 0.16010 0.16013 Eigenvalues --- 0.16015 0.16102 0.16110 0.16440 0.17383 Eigenvalues --- 0.18050 0.18693 0.20062 0.21011 0.21959 Eigenvalues --- 0.22437 0.22724 0.23043 0.23984 0.24096 Eigenvalues --- 0.24182 0.24456 0.24828 0.24947 0.25021 Eigenvalues --- 0.25172 0.25702 0.25765 0.26069 0.26508 Eigenvalues --- 0.27091 0.27321 0.28158 0.29131 0.30825 Eigenvalues --- 0.31733 0.31924 0.33222 0.34248 0.34430 Eigenvalues --- 0.34538 0.34659 0.34711 0.34845 0.35198 Eigenvalues --- 0.35298 0.35436 0.35503 0.35535 0.35562 Eigenvalues --- 0.35639 0.35702 0.35750 0.36005 0.36144 Eigenvalues --- 0.36167 0.40453 0.41008 0.41573 0.41975 Eigenvalues --- 0.42337 0.42872 0.44042 0.44508 0.45423 Eigenvalues --- 0.45691 0.46156 0.46626 0.46977 0.47140 Eigenvalues --- 0.47226 0.47991 0.49328 0.49482 0.51030 Eigenvalues --- 0.51553 0.52969 0.53552 0.54807 0.59513 Eigenvalues --- 0.62399 0.63922 1.25486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-9.94234596D-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= 1.13293161D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 -0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 -0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 -0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 -0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 0.00000 0.00000 -0.00001 -0.00001 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78353 D6 -0.70597 0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99645 0.00000 0.00000 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-0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.935778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801140 2.573671 2 9 0 -3.571810 -1.088430 1.762075 3 9 0 -7.055753 -1.114358 -1.388152 4 8 0 -0.881491 0.248943 -1.298829 5 7 0 -2.097699 2.061159 0.693430 6 7 0 1.545451 -1.031312 0.247033 7 7 0 -1.780924 2.763223 -0.430094 8 7 0 -3.429275 3.811261 0.714023 9 7 0 8.644192 1.043170 -1.642082 10 6 0 -1.567085 -0.226784 -0.158139 11 6 0 -0.895875 -1.588488 0.252277 12 6 0 -1.417776 0.807716 0.993752 13 6 0 -3.056455 -0.467853 -0.479199 14 6 0 -0.813845 -2.555116 -0.943450 15 6 0 0.473757 -1.417736 0.869467 16 6 0 -3.985249 -0.883652 0.479317 17 6 0 -3.549055 -0.283563 -1.777167 18 6 0 2.657255 -1.002418 1.071297 19 6 0 -5.327664 -1.107732 0.209038 20 6 0 -4.888876 -0.495674 -2.100928 21 6 0 -3.082342 2.703242 1.354396 22 6 0 2.414601 -1.387434 2.368539 23 6 0 -5.757328 -0.904319 -1.097024 24 6 0 3.950185 -0.573005 0.507602 25 6 0 -2.610174 3.797927 -0.369605 26 6 0 5.138495 -0.616829 1.258697 27 6 0 4.007937 -0.103718 -0.816653 28 6 0 6.344643 -0.202543 0.711590 29 6 0 5.210076 0.312424 -1.373790 30 6 0 6.390329 0.267277 -0.612929 31 6 0 7.633470 0.695266 -1.181396 32 1 0 -1.542248 -2.027665 1.017402 33 1 0 -0.355616 1.018413 1.134292 34 1 0 -1.835898 0.425658 1.924259 35 1 0 -0.157222 -2.147935 -1.712952 36 1 0 -1.803879 -2.721145 -1.375103 37 1 0 -0.415025 -3.519412 -0.617067 38 1 0 -1.049492 1.210159 -1.366279 39 1 0 -2.849500 0.027228 -2.543517 40 1 0 -6.008122 -1.427822 0.988356 41 1 0 -5.258933 -0.349819 -3.109123 42 1 0 -3.501928 2.336901 2.280667 43 1 0 3.102667 -1.446899 3.198623 44 1 0 -2.616104 4.564910 -1.131411 45 1 0 5.127384 -0.983389 2.279598 46 1 0 3.094383 -0.069963 -1.398040 47 1 0 7.254723 -0.241963 1.300117 48 1 0 5.242800 0.674052 -2.395813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676221 4.288999 6.323613 0.000000 5 N 5.154885 3.637983 6.244934 2.955060 0.000000 6 N 2.575969 5.337132 8.755652 3.149411 4.799499 7 N 6.022556 4.779969 6.616444 2.808074 1.362184 8 N 7.241513 5.012554 6.467782 4.820050 2.199176 9 N 9.388878 12.859343 15.849533 9.564897 11.039888 10 C 3.913955 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112905 6.392175 2.404640 3.867677 12 C 3.742959 2.970784 6.415187 2.419866 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923030 4.132482 6.421446 2.827299 5.063364 15 C 1.768805 4.155936 7.866537 3.052216 4.329675 16 C 5.260098 1.363208 3.601203 3.752051 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267840 10.020177 4.439158 5.669028 19 C 6.559980 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704944 21 C 6.039657 3.844809 6.154969 4.231658 1.348581 22 C 1.725638 6.024477 10.191904 5.195338 5.921118 23 C 7.526504 3.603448 1.347137 5.014432 5.039115 24 C 4.000753 7.643284 11.181128 5.223398 6.599262 25 C 7.163513 5.417129 6.703071 4.055501 2.099770 26 C 4.730118 8.737575 12.488116 6.597783 7.736514 27 C 4.997735 8.066726 11.124444 4.925787 6.651754 28 C 6.107512 10.011211 13.594519 7.514162 8.740584 29 C 6.318622 9.429611 12.348541 6.092359 7.793269 30 C 6.798876 10.330672 13.539092 7.304119 8.773323 31 C 8.227312 11.721941 14.801715 8.527459 10.003813 32 H 2.781434 2.357080 6.084370 3.314283 4.139079 33 H 3.353844 3.895741 7.470159 2.605515 2.077627 34 H 3.475203 2.309146 6.371075 3.366068 2.063576 35 H 4.395669 4.985758 6.983088 2.537930 5.222318 36 H 4.792829 3.953888 5.492186 3.110955 5.218773 37 H 3.807226 4.640612 7.104796 3.857835 5.974242 38 H 5.275995 4.629492 6.440422 0.978115 2.462791 39 H 6.519094 4.506057 4.508953 2.339116 3.896140 40 H 6.953446 2.578652 2.616023 5.858762 5.248941 41 H 8.398245 5.207735 2.602850 4.774691 5.501420 42 H 5.941737 3.465070 6.164502 4.902963 2.137105 43 H 2.458085 6.836725 11.150900 6.243113 6.754722 44 H 8.099236 6.422296 7.213217 4.654512 3.141266 45 H 4.460954 8.715208 12.723929 7.101434 7.999189 46 H 4.925314 7.447263 10.203731 3.989877 5.989460 47 H 6.807331 10.869394 14.586898 8.555320 9.650919 48 H 7.140769 9.904127 12.468689 6.236268 8.083960 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958196 2.263724 0.000000 9 N 7.633109 10.635344 12.608813 0.000000 10 C 3.240264 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982359 10.076065 1.572642 12 C 3.566557 2.446062 3.625694 10.404146 1.555421 13 C 4.692807 3.474082 4.457981 11.854983 1.542536 14 C 3.050492 5.429872 7.079439 10.143481 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357266 4.733540 12.950511 2.585603 17 C 5.532676 3.771445 4.794575 12.265959 2.559821 18 C 1.384324 6.010962 7.768205 6.884059 4.467456 19 C 6.873645 5.288870 5.296733 14.257131 3.879799 20 C 6.870253 4.803276 5.348277 13.628004 3.857593 21 C 6.048935 2.209455 1.325951 12.216641 3.628887 22 C 2.320137 6.531671 7.994670 7.797481 4.856442 23 C 7.426520 5.450454 5.562052 14.542819 4.347264 24 C 2.461847 6.697410 8.586084 5.409885 5.568065 25 C 6.400860 1.327376 1.358438 11.656270 4.163058 26 C 3.755693 7.883853 9.659780 4.843554 6.864719 27 C 2.838256 6.471452 8.542960 4.846807 5.615128 28 C 4.892332 8.724910 10.565988 3.518451 7.959425 29 C 4.226366 7.468002 9.551922 3.521239 6.906407 30 C 5.089077 8.545908 10.523557 2.596356 7.985697 31 C 6.487330 9.668077 11.648449 1.163970 9.303088 32 H 3.334678 5.010471 6.143775 10.966606 2.150741 33 H 2.933029 2.742840 4.174208 9.418355 2.165306 34 H 4.045908 3.318163 3.932662 11.087488 2.198709 35 H 2.826214 5.329316 7.218626 9.362321 2.845344 36 H 4.087159 5.565236 7.048311 11.108714 2.785482 37 H 3.283409 6.432118 8.037181 10.194961 3.518417 38 H 3.789551 1.955363 4.093502 9.699044 1.947386 39 H 5.312557 3.618574 5.026590 11.573663 2.720136 40 H 7.600213 6.119318 5.845827 15.090238 4.741281 41 H 7.617601 5.381893 5.939585 14.049537 4.727916 42 H 6.399731 3.239110 2.152532 12.829261 4.032849 43 H 3.362963 7.398795 8.745728 7.767970 5.879040 44 H 7.108892 2.106050 2.152872 11.809221 5.000803 45 H 4.118721 8.312897 9.932579 5.643975 7.164561 46 H 2.455534 5.721230 7.879265 5.665598 4.826099 47 H 5.858997 9.678207 11.442026 3.498388 8.941534 48 H 4.854204 7.586922 9.732320 3.503402 7.224488 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856924 4.507792 17 C 3.586201 3.662135 1.400478 3.651906 4.947124 18 C 3.693102 4.459650 5.944433 4.303325 2.231790 19 C 4.457998 4.424019 2.457947 4.878290 5.847115 20 C 4.761919 4.829534 2.447150 4.710301 6.199296 21 C 4.941079 2.548306 3.663139 6.170617 5.464747 22 C 3.934240 4.625563 6.236000 4.770285 2.452552 23 C 5.091407 5.112155 2.804804 5.214091 6.554167 24 C 4.957893 5.563968 7.076570 5.360065 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194403 6.714478 8.378526 6.636020 4.748972 27 C 5.233979 5.791946 7.081816 5.410639 4.130385 28 C 7.386265 7.832968 9.479927 7.714771 5.997410 29 C 6.598500 7.055422 8.351327 6.685477 5.518911 30 C 7.568435 7.989993 9.476288 7.744369 6.327921 31 C 8.945428 9.309616 10.775919 9.054210 7.741596 32 H 1.093659 2.838211 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089329 2.839847 4.260677 3.137705 35 H 2.172721 4.201323 3.570767 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796263 3.771562 39 H 3.774077 3.895031 2.132920 3.656858 4.977993 40 H 5.167465 5.105775 3.433306 5.655368 6.482977 41 H 5.645315 5.738289 3.432396 5.414082 7.059274 42 H 5.129772 2.887603 3.960044 6.446127 5.647553 43 H 4.968837 5.511728 7.240144 5.807235 3.512404 44 H 6.537438 4.479822 5.093918 7.346989 7.024443 45 H 6.384029 6.906561 8.651703 6.939493 4.881944 46 H 4.577294 5.181753 6.231805 4.653695 3.718301 47 H 8.327266 8.741163 10.466012 8.688271 6.895608 48 H 7.057960 7.474643 8.593893 7.015685 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866497 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800896 4.352644 6.837766 4.569118 5.043401 22 C 6.691863 7.346469 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941563 7.844906 1.474387 9.298041 9.216258 25 C 4.952643 4.418290 7.270854 5.637824 5.159939 26 C 9.160859 9.208750 2.518006 10.530112 10.575912 27 C 8.135039 7.619913 2.489249 9.445292 8.997571 28 C 10.354927 10.202242 3.790253 11.718134 11.583959 29 C 9.456141 8.788646 3.771493 10.750170 10.157292 30 C 10.496201 10.022486 4.287724 11.826987 11.402486 31 C 11.842532 11.241082 5.720094 13.159601 12.612415 32 H 2.750737 3.857302 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628377 5.486150 5.771443 34 H 2.902044 4.139861 4.791177 4.181590 5.135333 35 H 4.588927 3.870987 4.121351 5.613336 5.026832 36 H 3.402003 3.024748 5.370345 4.186844 3.872563 37 H 4.571191 4.651741 4.315638 5.534679 5.600015 38 H 4.050794 2.940723 4.957545 5.114391 4.265025 39 H 3.355168 1.083172 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415447 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721615 4.830638 7.109794 4.414799 5.398655 43 H 7.612517 8.387922 2.218439 8.951152 9.636120 44 H 5.844299 4.979467 7.978432 6.428703 5.631605 45 H 9.289297 9.603526 2.749890 10.658833 10.943141 46 H 7.369379 6.657675 2.675478 8.636581 8.025440 47 H 11.288155 11.233567 4.665551 12.659245 12.613424 48 H 9.790286 8.865465 4.638582 11.031533 10.203238 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804313 2.546449 9.844817 0.000000 25 C 2.096058 7.722290 5.704808 7.931762 0.000000 26 C 8.866465 3.040589 11.151280 1.406465 9.065501 27 C 7.928716 3.785775 9.802040 1.406135 7.695589 28 C 9.885587 4.426587 12.256479 2.431518 9.867193 29 C 9.051144 4.970837 11.038162 2.431243 8.620524 30 C 9.976762 5.237712 12.213622 2.813531 9.671285 31 C 11.193339 6.646523 13.486262 4.245916 10.733953 32 H 4.986677 4.229908 4.847639 5.704626 6.082909 33 H 3.212807 3.871119 6.152574 4.633064 3.882066 34 H 2.658149 4.642352 5.125876 6.040117 4.151326 35 H 6.441962 4.883770 5.769501 4.927683 6.570756 36 H 6.205530 5.795621 4.359810 6.424044 6.645256 37 H 7.051431 4.633137 5.967351 5.385282 7.643518 38 H 3.709967 5.718068 5.167905 5.629199 3.182080 39 H 4.733814 7.337596 3.378697 7.476986 4.359052 40 H 5.075417 8.535151 2.164661 10.006484 6.379542 41 H 5.829385 9.484964 2.145790 9.896381 5.632466 42 H 1.080850 6.991689 5.196261 8.194224 3.154959 43 H 7.673277 1.079819 9.861363 2.953570 8.536803 44 H 3.140449 8.543303 6.307214 8.497098 1.081039 45 H 9.046925 2.744149 11.396701 2.166607 9.473599 46 H 7.308796 4.047833 8.896041 2.148702 6.968516 47 H 10.748586 5.087279 13.247584 3.414328 10.790036 48 H 9.353592 5.911640 11.188429 3.414062 8.690991 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733651 4.909782 6.823700 6.145391 7.008906 34 H 7.083214 6.476361 8.293760 7.780469 8.610065 35 H 6.262556 4.725540 7.206747 5.914075 7.064964 36 H 7.717617 6.398438 8.780436 7.641865 8.755376 37 H 6.541030 5.591905 7.645918 6.848165 7.787931 38 H 6.965599 5.254137 7.809385 6.323620 7.537075 39 H 8.870158 7.072740 9.756063 8.149009 9.442416 40 H 11.179350 10.263174 12.416469 11.595523 12.615825 41 H 11.280765 9.549391 12.217303 10.632501 11.929672 42 H 9.188355 8.482222 10.289108 9.661914 10.512516 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627920 8.110060 10.316018 8.910189 9.992712 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271139 0.000000 34 H 9.969288 2.631999 1.779506 0.000000 35 H 8.310308 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102761 2.483431 4.864426 4.903142 1.774367 38 H 8.700180 4.050710 2.602132 3.472970 3.491865 39 H 10.592181 4.314121 4.552822 4.598604 3.559429 40 H 13.975276 4.506072 6.160859 4.660338 6.484494 41 H 13.077552 5.801476 6.627303 6.136242 5.586588 42 H 11.776160 4.948295 3.598870 2.560377 6.873850 43 H 6.655945 5.164325 4.722176 5.433222 5.936489 44 H 10.955838 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948296 7.113296 6.724856 46 H 4.608234 5.582590 4.415853 5.965818 3.871701 47 H 2.679506 8.980833 7.715783 9.136448 8.224855 48 H 2.681522 8.061402 6.627405 8.296547 6.131081 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164185 4.713442 2.454637 0.000000 40 H 4.993423 6.183434 6.090259 4.956631 0.000000 41 H 4.535130 6.302389 4.815644 2.503486 4.302640 42 H 6.467755 7.226495 4.536983 5.388228 4.703638 43 H 6.827655 5.588287 6.718535 8.400804 9.375079 44 H 7.335236 8.394377 3.709958 4.758054 7.205000 45 H 8.026148 6.748362 7.500525 9.376272 11.218927 46 H 5.569763 4.982426 4.337213 6.054032 9.507589 47 H 9.765317 8.558172 8.841851 10.813940 13.319404 48 H 7.888276 7.263613 6.398460 8.119453 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531267 7.666841 0.000000 44 H 5.920342 4.170250 9.359240 0.000000 45 H 11.718161 9.246046 2.271327 10.118311 0.000000 46 H 8.531354 7.926992 4.798472 7.359537 4.300287 47 H 13.268180 11.104845 4.721840 11.245069 2.456556 48 H 10.575609 10.055089 6.354236 8.860014 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566021796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3404 3189. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000127 -0.000000853 -0.000000512 2 9 0.000000112 -0.000000842 -0.000000232 3 9 -0.000000036 -0.000000096 -0.000000149 4 8 -0.000000087 0.000000286 0.000000089 5 7 -0.000000465 -0.000000305 0.000000962 6 7 -0.000000179 -0.000000117 -0.000000162 7 7 -0.000000015 0.000000102 0.000000718 8 7 -0.000000197 -0.000000753 0.000001448 9 7 -0.000000232 0.000001171 0.000000153 10 6 0.000000049 -0.000000152 0.000000044 11 6 0.000000135 -0.000000134 -0.000000407 12 6 0.000000039 -0.000000566 0.000000247 13 6 -0.000000002 -0.000000066 -0.000000057 14 6 0.000000180 0.000000238 -0.000000797 15 6 0.000000413 -0.000000066 -0.000000718 16 6 0.000000134 -0.000000471 -0.000000044 17 6 -0.000000055 0.000000333 0.000000011 18 6 -0.000000022 -0.000000058 -0.000000556 19 6 -0.000000030 -0.000000479 -0.000000244 20 6 -0.000000072 0.000000305 0.000000002 21 6 -0.000000193 -0.000000496 0.000001018 22 6 0.000000157 -0.000000644 -0.000000376 23 6 0.000000164 -0.000000079 0.000000002 24 6 0.000000125 0.000000126 -0.000000204 25 6 -0.000000396 -0.000000092 0.000001461 26 6 0.000000288 0.000000048 -0.000000364 27 6 -0.000000035 0.000000607 -0.000000271 28 6 -0.000000073 0.000000326 -0.000000444 29 6 0.000000210 0.000000835 0.000000108 30 6 0.000000024 0.000000703 -0.000000055 31 6 -0.000000257 0.000000911 0.000000095 32 1 0.000000207 -0.000000465 -0.000000566 33 1 -0.000000038 -0.000000360 0.000000385 34 1 -0.000000032 -0.000000773 0.000000238 35 1 0.000000087 0.000000542 -0.000000639 36 1 0.000000158 0.000000301 -0.000000812 37 1 0.000000235 0.000000166 -0.000001116 38 1 -0.000000120 0.000000433 0.000000460 39 1 -0.000000053 0.000000616 0.000000128 40 1 0.000000166 -0.000000786 -0.000000243 41 1 -0.000000074 0.000000610 0.000000077 42 1 -0.000000098 -0.000000970 0.000000835 43 1 0.000000281 -0.000000815 -0.000000466 44 1 -0.000000386 0.000000154 0.000001597 45 1 0.000000110 -0.000000336 -0.000000395 46 1 -0.000000072 0.000000665 -0.000000092 47 1 -0.000000014 0.000000146 -0.000000262 48 1 -0.000000166 0.000001149 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001597 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000061 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 81 DE= -5.41D-11 DEPred=-7.94D-12 R= 6.82D+00 Trust test= 6.82D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00111 0.00241 0.00313 0.00472 0.00553 Eigenvalues --- 0.00702 0.00957 0.01218 0.01416 0.01453 Eigenvalues --- 0.01748 0.01837 0.01927 0.02000 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02150 0.02162 0.02188 0.02194 Eigenvalues --- 0.02204 0.02228 0.02233 0.02257 0.02384 Eigenvalues --- 0.02444 0.02607 0.02701 0.02875 0.03813 Eigenvalues --- 0.04743 0.04869 0.05198 0.05529 0.05605 Eigenvalues --- 0.05628 0.05817 0.05929 0.06409 0.07174 Eigenvalues --- 0.07788 0.08086 0.08299 0.09414 0.12283 Eigenvalues --- 0.14000 0.15107 0.15226 0.15953 0.15993 Eigenvalues --- 0.16001 0.16006 0.16009 0.16010 0.16015 Eigenvalues --- 0.16016 0.16099 0.16111 0.16435 0.17393 Eigenvalues --- 0.18088 0.18675 0.19766 0.20759 0.21962 Eigenvalues --- 0.22432 0.22720 0.23049 0.23944 0.24096 Eigenvalues --- 0.24179 0.24454 0.24805 0.24913 0.25014 Eigenvalues --- 0.25167 0.25699 0.25765 0.26082 0.26536 Eigenvalues --- 0.27115 0.27345 0.28140 0.29122 0.30821 Eigenvalues --- 0.31733 0.31925 0.33118 0.34217 0.34426 Eigenvalues --- 0.34539 0.34658 0.34712 0.34842 0.35191 Eigenvalues --- 0.35277 0.35436 0.35488 0.35531 0.35556 Eigenvalues --- 0.35639 0.35711 0.35758 0.35994 0.36123 Eigenvalues --- 0.36182 0.40401 0.40980 0.41509 0.41984 Eigenvalues --- 0.42399 0.42873 0.43957 0.44502 0.45450 Eigenvalues --- 0.45666 0.46176 0.46710 0.46917 0.47117 Eigenvalues --- 0.47265 0.48022 0.49170 0.49505 0.51240 Eigenvalues --- 0.51548 0.52993 0.53509 0.54827 0.59496 Eigenvalues --- 0.62768 0.63909 1.25499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.14082239D-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: 0.35244 0.64756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 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2.04690 R32 2.59791 0.00000 0.00000 -0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 -0.00000 0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 -0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 -0.00000 0.00000 2.62442 R46 2.04731 0.00000 -0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 -0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.633828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801151 2.573664 2 9 0 -3.571808 -1.088438 1.762073 3 9 0 -7.055756 -1.114350 -1.388148 4 8 0 -0.881493 0.248945 -1.298830 5 7 0 -2.097697 2.061157 0.693434 6 7 0 1.545451 -1.031313 0.247029 7 7 0 -1.780922 2.763223 -0.430087 8 7 0 -3.429271 3.811261 0.714034 9 7 0 8.644193 1.043168 -1.642081 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252271 12 6 0 -1.417775 0.807712 0.993753 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813845 -2.555114 -0.943459 15 6 0 0.473757 -1.417740 0.869462 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549058 -0.283556 -1.777165 18 6 0 2.657254 -1.002420 1.071294 19 6 0 -5.327665 -1.107732 0.209038 20 6 0 -4.888879 -0.495665 -2.100925 21 6 0 -3.082339 2.703240 1.354404 22 6 0 2.414600 -1.387442 2.368535 23 6 0 -5.757331 -0.904314 -1.097021 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610170 3.797928 -0.369594 26 6 0 5.138488 -0.616791 1.258710 27 6 0 4.007945 -0.103753 -0.816666 28 6 0 6.344635 -0.202506 0.711603 29 6 0 5.210083 0.312388 -1.373803 30 6 0 6.390329 0.267277 -0.612928 31 6 0 7.633471 0.695265 -1.181395 32 1 0 -1.542248 -2.027670 1.017395 33 1 0 -0.355615 1.018408 1.134294 34 1 0 -1.835898 0.425652 1.924259 35 1 0 -0.157222 -2.147931 -1.712960 36 1 0 -1.803880 -2.721141 -1.375113 37 1 0 -0.415026 -3.519412 -0.617079 38 1 0 -1.049491 1.210161 -1.366277 39 1 0 -2.849503 0.027238 -2.543516 40 1 0 -6.008121 -1.427824 0.988356 41 1 0 -5.258938 -0.349805 -3.109120 42 1 0 -3.501925 2.336896 2.280674 43 1 0 3.102666 -1.446914 3.198618 44 1 0 -2.616099 4.564914 -1.131397 45 1 0 5.127371 -0.983319 2.279623 46 1 0 3.094395 -0.070025 -1.398063 47 1 0 7.254710 -0.241897 1.300141 48 1 0 5.242813 0.673988 -2.395835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.289000 6.323613 0.000000 5 N 5.154886 3.637985 6.244932 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799497 7 N 6.022557 4.779972 6.616444 2.808074 1.362184 8 N 7.241514 5.012559 6.467782 4.820050 2.199176 9 N 9.388879 12.859342 15.849535 9.564900 11.039888 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742960 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752051 3.504370 17 C 6.303253 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267838 10.020178 4.439160 5.669025 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039658 3.844814 6.154968 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195340 5.921117 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643282 11.181130 5.223400 6.599259 25 C 7.163514 5.417133 6.703071 4.055501 2.099770 26 C 4.730119 8.737567 12.488115 6.597778 7.736493 27 C 4.997736 8.066731 11.124449 4.925797 6.651774 28 C 6.107512 10.011205 13.594518 7.514159 8.740565 29 C 6.318623 9.429616 12.348547 6.092368 7.793287 30 C 6.798876 10.330671 13.539094 7.304122 8.773322 31 C 8.227312 11.721940 14.801718 8.527462 10.003813 32 H 2.781433 2.357079 6.084371 3.314283 4.139080 33 H 3.353845 3.895741 7.470158 2.605516 2.077626 34 H 3.475204 2.309146 6.371072 3.366068 2.063576 35 H 4.395668 4.985758 6.983091 2.537930 5.222317 36 H 4.792828 3.953888 5.492190 3.110953 5.218773 37 H 3.807226 4.640611 7.104799 3.857835 5.974243 38 H 5.275995 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941738 3.465075 6.164501 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243116 6.754723 44 H 8.099237 6.422300 7.213218 4.654512 3.141266 45 H 4.460954 8.715195 12.723926 7.101426 7.999152 46 H 4.925316 7.447274 10.203739 3.989897 5.989501 47 H 6.807331 10.869384 14.586896 8.555313 9.650890 48 H 7.140770 9.904135 12.468697 6.236282 8.083992 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635344 12.608812 0.000000 10 C 3.240264 3.009955 4.531471 10.396397 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566555 2.446062 3.625694 10.404146 1.555421 13 C 4.692808 3.474083 4.457982 11.854985 1.542537 14 C 3.050494 5.429872 7.079440 10.143480 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950512 2.585603 17 C 5.532678 3.771444 4.794575 12.265962 2.559821 18 C 1.384325 6.010959 7.768201 6.884059 4.467456 19 C 6.873645 5.288871 5.296736 14.257132 3.879799 20 C 6.870256 4.803275 5.348276 13.628008 3.857593 21 C 6.048933 2.209455 1.325951 12.216640 3.628888 22 C 2.320137 6.531670 7.994668 7.797482 4.856442 23 C 7.426521 5.450455 5.562052 14.542822 4.347263 24 C 2.461847 6.697407 8.586079 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656270 4.163058 26 C 3.755694 7.883829 9.659752 4.843554 6.864713 27 C 2.838255 6.471474 8.542982 4.846807 5.615136 28 C 4.892333 8.724889 10.565963 3.518451 7.959420 29 C 4.226365 7.468022 9.551943 3.521238 6.906414 30 C 5.089077 8.545907 10.523554 2.596356 7.985698 31 C 6.487330 9.668077 11.648447 1.163970 9.303089 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933027 2.742839 4.174207 9.418356 2.165306 34 H 4.045907 3.318163 3.932662 11.087489 2.198709 35 H 2.826215 5.329315 7.218626 9.362320 2.845344 36 H 4.087161 5.565236 7.048312 11.108714 2.785481 37 H 3.283412 6.432118 8.037182 10.194960 3.518417 38 H 3.789550 1.955363 4.093502 9.699045 1.947386 39 H 5.312560 3.618572 5.026588 11.573666 2.720136 40 H 7.600213 6.119320 5.845831 15.090239 4.741281 41 H 7.617604 5.381891 5.939583 14.049542 4.727916 42 H 6.399730 3.239110 2.152532 12.829260 4.032850 43 H 3.362963 7.398796 8.745728 7.767972 5.879041 44 H 7.108890 2.106050 2.152872 11.809220 5.000804 45 H 4.118724 8.312859 9.932531 5.643974 7.164550 46 H 2.455531 5.721275 7.879311 5.665598 4.826115 47 H 5.858999 9.678176 11.441986 3.498388 8.941526 48 H 4.854202 7.586958 9.732359 3.503401 7.224499 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947125 18 C 3.693103 4.459648 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554168 24 C 4.957893 5.563966 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714462 8.378521 6.636031 4.748973 27 C 5.233977 5.791961 7.081823 5.410629 4.130384 28 C 7.386267 7.832954 9.479923 7.714781 5.997410 29 C 6.598499 7.055436 8.351334 6.685468 5.518910 30 C 7.568435 7.989993 9.476289 7.744370 6.327921 31 C 8.945428 9.309617 10.775921 9.054210 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384033 6.906532 8.651696 6.939513 4.881947 46 H 4.577292 5.181784 6.231818 4.653673 3.718300 47 H 8.327268 8.741141 10.466005 8.688285 6.895609 48 H 7.057958 7.474666 8.593903 7.015669 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352643 6.837763 4.569120 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216260 25 C 4.952646 4.418290 7.270851 5.637827 5.159938 26 C 9.160853 9.208748 2.518006 10.530108 10.575912 27 C 8.135045 7.619920 2.489249 9.445297 8.997577 28 C 10.354923 10.202241 3.790253 11.718131 11.583959 29 C 9.456146 8.788653 3.771493 10.750175 10.157298 30 C 10.496202 10.022489 4.287725 11.826988 11.402489 31 C 11.842533 11.241085 5.720094 13.159602 12.612418 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791175 4.181588 5.135331 35 H 4.588928 3.870991 4.121352 5.613338 5.026836 36 H 3.402005 3.024750 5.370347 4.186846 3.872566 37 H 4.571191 4.651744 4.315641 5.534680 5.600018 38 H 4.050796 2.940724 4.957543 5.114393 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109791 4.414801 5.398653 43 H 7.612516 8.387923 2.218439 8.951151 9.636121 44 H 5.844302 4.979467 7.978429 6.428707 5.631605 45 H 9.289288 9.603521 2.749891 10.658826 10.943138 46 H 7.369389 6.657686 2.675478 8.636591 8.025450 47 H 11.288148 11.233564 4.665551 12.659239 12.613422 48 H 9.790295 8.865475 4.638583 11.031541 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804309 2.546449 9.844818 0.000000 25 C 2.096058 7.722289 5.704809 7.931758 0.000000 26 C 8.866440 3.040588 11.151278 1.406466 9.065475 27 C 7.928737 3.785777 9.802046 1.406135 7.695611 28 C 9.885565 4.426587 12.256478 2.431518 9.867168 29 C 9.051163 4.970839 11.038168 2.431243 8.620545 30 C 9.976761 5.237713 12.213624 2.813532 9.671283 31 C 11.193338 6.646524 13.486265 4.245917 10.733952 32 H 4.986679 4.229907 4.847640 5.704626 6.082910 33 H 3.212807 3.871119 6.152573 4.633061 3.882066 34 H 2.658149 4.642352 5.125873 6.040115 4.151326 35 H 6.441963 4.883771 5.769504 4.927685 6.570756 36 H 6.205532 5.795621 4.359813 6.424046 6.645257 37 H 7.051432 4.633138 5.967353 5.385285 7.643518 38 H 3.709967 5.718067 5.167906 5.629197 3.182080 39 H 4.733812 7.337598 3.378697 7.476989 4.359050 40 H 5.075420 8.535148 2.164661 10.006483 6.379545 41 H 5.829383 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991687 5.196261 8.194221 3.154959 43 H 7.673277 1.079819 9.861363 2.953570 8.536803 44 H 3.140449 8.543302 6.307216 8.497094 1.081039 45 H 9.046882 2.744147 11.396697 2.166607 9.473554 46 H 7.308838 4.047835 8.896051 2.148702 6.968564 47 H 10.748551 5.087279 13.247581 3.414328 10.789999 48 H 9.353626 5.911641 11.188437 3.414062 8.691030 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417274 33 H 5.733631 4.909801 6.823684 6.145406 7.008905 34 H 7.083199 6.476375 8.293748 7.780482 8.610065 35 H 6.262568 4.725529 7.206756 5.914065 7.064965 36 H 7.717628 6.398428 8.780445 7.641857 8.755377 37 H 6.541048 5.591890 7.645933 6.848152 7.787932 38 H 6.965587 5.254151 7.809374 6.323633 7.537075 39 H 8.870158 7.072748 9.756063 8.149017 9.442420 40 H 11.179345 10.263179 12.416465 11.595527 12.615825 41 H 11.280766 9.549398 12.217305 10.632508 11.929676 42 H 9.188330 8.482242 10.289087 9.661932 10.512514 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627892 8.110084 10.315993 8.910212 9.992710 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324202 3.271139 0.000000 34 H 9.969289 2.632000 1.779506 0.000000 35 H 8.310308 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102761 2.483430 4.864427 4.903142 1.774367 38 H 8.700180 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314122 4.552821 4.598602 3.559433 40 H 13.975277 4.506072 6.160858 4.660336 6.484496 41 H 13.077557 5.801477 6.627302 6.136239 5.586593 42 H 11.776159 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722177 5.433223 5.936489 44 H 10.955837 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867875 5.948263 7.113269 6.724877 46 H 4.608234 5.582586 4.415891 5.965845 3.871675 47 H 2.679506 8.980835 7.715758 9.136427 8.224870 48 H 2.681522 8.061399 6.627431 8.296568 6.131063 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703640 43 H 6.827654 5.588287 6.718536 8.400806 9.375077 44 H 7.335237 8.394377 3.709959 4.758052 7.205004 45 H 8.026167 6.748394 7.500504 9.376269 11.218919 46 H 5.569743 4.982394 4.337244 6.054044 9.507598 47 H 9.765331 8.558195 8.841833 10.813938 13.319397 48 H 7.888261 7.263589 6.398482 8.119464 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666842 0.000000 44 H 5.920341 4.170250 9.359241 0.000000 45 H 11.718161 9.246003 2.271322 10.118265 0.000000 46 H 8.531363 7.927031 4.798476 7.359587 4.300288 47 H 13.268180 11.104811 4.721838 11.245029 2.456555 48 H 10.575619 10.055121 6.354240 8.860057 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564570279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3506 3076. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3431 3160. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000279 -0.000000750 -0.000000626 2 9 0.000000134 -0.000000853 -0.000000201 3 9 0.000000022 -0.000000095 -0.000000123 4 8 -0.000000078 0.000000380 0.000000143 5 7 -0.000000090 -0.000000336 0.000000643 6 7 0.000000159 0.000000071 -0.000000439 7 7 -0.000000296 -0.000000035 0.000001103 8 7 -0.000000350 -0.000000393 0.000001365 9 7 -0.000000078 0.000001221 0.000000085 10 6 -0.000000024 -0.000000053 0.000000020 11 6 0.000000116 -0.000000143 -0.000000492 12 6 -0.000000067 -0.000000383 0.000000343 13 6 0.000000004 -0.000000087 -0.000000052 14 6 0.000000150 0.000000237 -0.000000781 15 6 -0.000000014 -0.000000310 -0.000000329 16 6 0.000000100 -0.000000449 -0.000000185 17 6 -0.000000021 0.000000301 0.000000083 18 6 0.000000202 -0.000000172 -0.000000210 19 6 0.000000084 -0.000000484 -0.000000153 20 6 -0.000000016 0.000000311 0.000000015 21 6 -0.000000112 -0.000000800 0.000001039 22 6 0.000000145 -0.000000578 -0.000000543 23 6 0.000000036 -0.000000082 -0.000000101 24 6 0.000000015 0.000000147 -0.000000320 25 6 -0.000000226 -0.000000152 0.000001301 26 6 0.000000021 -0.000000039 -0.000000308 27 6 -0.000000000 0.000000572 -0.000000089 28 6 0.000000049 0.000000244 -0.000000199 29 6 -0.000000119 0.000000849 -0.000000026 30 6 -0.000000019 0.000000715 -0.000000124 31 6 -0.000000158 0.000000949 0.000000064 32 1 0.000000188 -0.000000453 -0.000000585 33 1 -0.000000066 -0.000000406 0.000000375 34 1 0.000000026 -0.000000771 0.000000222 35 1 0.000000112 0.000000548 -0.000000671 36 1 0.000000166 0.000000311 -0.000000799 37 1 0.000000249 0.000000164 -0.000001103 38 1 -0.000000133 0.000000348 0.000000452 39 1 -0.000000097 0.000000604 0.000000132 40 1 0.000000127 -0.000000788 -0.000000250 41 1 -0.000000075 0.000000607 0.000000075 42 1 -0.000000142 -0.000001015 0.000000931 43 1 0.000000165 -0.000000801 -0.000000579 44 1 -0.000000403 0.000000186 0.000001593 45 1 0.000000146 -0.000000359 -0.000000455 46 1 -0.000000039 0.000000708 -0.000000083 47 1 0.000000063 0.000000119 -0.000000259 48 1 -0.000000131 0.000001196 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001593 RMS 0.000000466 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 0.000000026 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 82 DE= 3.50D-11 DEPred=-1.63D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00110 0.00242 0.00302 0.00453 0.00580 Eigenvalues --- 0.00695 0.00958 0.01224 0.01417 0.01452 Eigenvalues --- 0.01748 0.01842 0.01930 0.02000 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02187 0.02194 Eigenvalues --- 0.02204 0.02228 0.02233 0.02257 0.02389 Eigenvalues --- 0.02444 0.02619 0.02714 0.02871 0.03814 Eigenvalues --- 0.04736 0.04879 0.05193 0.05528 0.05608 Eigenvalues --- 0.05622 0.05821 0.05953 0.06404 0.07200 Eigenvalues --- 0.07813 0.08083 0.08281 0.09421 0.12299 Eigenvalues --- 0.14065 0.15151 0.15332 0.15968 0.15995 Eigenvalues --- 0.16001 0.16005 0.16008 0.16010 0.16013 Eigenvalues --- 0.16016 0.16101 0.16114 0.16435 0.17381 Eigenvalues --- 0.18050 0.18698 0.20106 0.21051 0.21957 Eigenvalues --- 0.22437 0.22720 0.23065 0.23987 0.24101 Eigenvalues --- 0.24196 0.24452 0.24828 0.24963 0.25041 Eigenvalues --- 0.25172 0.25712 0.25762 0.26071 0.26510 Eigenvalues --- 0.27091 0.27315 0.28174 0.29157 0.30827 Eigenvalues --- 0.31731 0.31923 0.33239 0.34239 0.34431 Eigenvalues --- 0.34536 0.34659 0.34711 0.34846 0.35199 Eigenvalues --- 0.35297 0.35436 0.35506 0.35536 0.35562 Eigenvalues --- 0.35639 0.35696 0.35753 0.36010 0.36135 Eigenvalues --- 0.36199 0.40480 0.40978 0.41587 0.41985 Eigenvalues --- 0.42333 0.42866 0.43987 0.44544 0.45442 Eigenvalues --- 0.45668 0.46149 0.46637 0.46962 0.47138 Eigenvalues --- 0.47227 0.47991 0.49286 0.49565 0.50974 Eigenvalues --- 0.51547 0.52947 0.53562 0.54808 0.59535 Eigenvalues --- 0.62374 0.63926 1.25446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-8.66729615D-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: 0.68514 0.31486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 -0.00000 0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 -0.00000 0.00000 -0.00000 2.57609 R4 2.54572 0.00000 -0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 -0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 -0.00000 0.00000 2.45321 R11 2.61599 0.00000 -0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 -0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 -0.00000 0.00000 -0.00000 2.90973 R20 2.85716 0.00000 -0.00000 0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 -0.00000 0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 0.00000 2.06065 R27 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 -0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 -0.00000 0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.14112 D98 -0.00231 -0.00000 -0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 -0.00000 -0.00000 0.00000 -0.00000 -0.00130 D100 3.13845 -0.00000 -0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 -0.00000 0.00000 -3.13662 D102 0.01176 0.00000 0.00000 -0.00000 0.00000 0.01176 D103 0.00400 -0.00000 0.00000 -0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D105 3.13734 -0.00000 -0.00000 0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 -0.00000 0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 -0.00000 0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 -0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 -0.00000 0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 -0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.762801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801148 2.573666 2 9 0 -3.571808 -1.088435 1.762074 3 9 0 -7.055756 -1.114352 -1.388148 4 8 0 -0.881493 0.248944 -1.298831 5 7 0 -2.097697 2.061158 0.693432 6 7 0 1.545451 -1.031312 0.247030 7 7 0 -1.780922 2.763223 -0.430090 8 7 0 -3.429271 3.811261 0.714030 9 7 0 8.644193 1.043169 -1.642080 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252272 12 6 0 -1.417775 0.807714 0.993752 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813845 -2.555115 -0.943457 15 6 0 0.473757 -1.417739 0.869463 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549058 -0.283558 -1.777166 18 6 0 2.657254 -1.002420 1.071295 19 6 0 -5.327664 -1.107732 0.209039 20 6 0 -4.888879 -0.495668 -2.100925 21 6 0 -3.082339 2.703241 1.354401 22 6 0 2.414600 -1.387440 2.368536 23 6 0 -5.757330 -0.904315 -1.097021 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610171 3.797928 -0.369599 26 6 0 5.138490 -0.616804 1.258706 27 6 0 4.007942 -0.103741 -0.816661 28 6 0 6.344638 -0.202518 0.711599 29 6 0 5.210081 0.312401 -1.373798 30 6 0 6.390329 0.267277 -0.612928 31 6 0 7.633470 0.695266 -1.181394 32 1 0 -1.542248 -2.027669 1.017396 33 1 0 -0.355616 1.018409 1.134293 34 1 0 -1.835898 0.425654 1.924258 35 1 0 -0.157222 -2.147932 -1.712958 36 1 0 -1.803880 -2.721142 -1.375111 37 1 0 -0.415026 -3.519412 -0.617076 38 1 0 -1.049491 1.210160 -1.366278 39 1 0 -2.849503 0.027235 -2.543516 40 1 0 -6.008121 -1.427823 0.988357 41 1 0 -5.258937 -0.349809 -3.109120 42 1 0 -3.501925 2.336898 2.280672 43 1 0 3.102666 -1.446910 3.198619 44 1 0 -2.616100 4.564913 -1.131403 45 1 0 5.127375 -0.983342 2.279615 46 1 0 3.094391 -0.070004 -1.398056 47 1 0 7.254714 -0.241918 1.300134 48 1 0 5.242809 0.674010 -2.395827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154887 3.637985 6.244932 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799497 7 N 6.022557 4.779971 6.616444 2.808074 1.362184 8 N 7.241514 5.012558 6.467782 4.820050 2.199176 9 N 9.388879 12.859342 15.849535 9.564899 11.039888 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742960 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504370 17 C 6.303253 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020178 4.439160 5.669026 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039658 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024474 10.191903 5.195340 5.921118 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643281 11.181130 5.223400 6.599259 25 C 7.163515 5.417132 6.703071 4.055501 2.099770 26 C 4.730119 8.737569 12.488115 6.597781 7.736499 27 C 4.997736 8.066729 11.124448 4.925795 6.651767 28 C 6.107512 10.011206 13.594518 7.514161 8.740571 29 C 6.318623 9.429614 12.348546 6.092366 7.793280 30 C 6.798876 10.330671 13.539094 7.304122 8.773322 31 C 8.227312 11.721939 14.801717 8.527461 10.003812 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353845 3.895741 7.470158 2.605516 2.077626 34 H 3.475204 2.309145 6.371073 3.366068 2.063575 35 H 4.395668 4.985758 6.983091 2.537930 5.222317 36 H 4.792828 3.953888 5.492190 3.110953 5.218773 37 H 3.807225 4.640612 7.104798 3.857835 5.974242 38 H 5.275996 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941738 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243116 6.754723 44 H 8.099238 6.422299 7.213218 4.654512 3.141266 45 H 4.460954 8.715198 12.723927 7.101429 7.999164 46 H 4.925315 7.447270 10.203737 3.989891 5.989487 47 H 6.807331 10.869386 14.586897 8.555316 9.650899 48 H 7.140770 9.904132 12.468695 6.236278 8.083981 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635343 12.608811 0.000000 10 C 3.240264 3.009955 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566555 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474083 4.457982 11.854985 1.542537 14 C 3.050494 5.429872 7.079440 10.143480 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733542 12.950511 2.585603 17 C 5.532678 3.771444 4.794575 12.265962 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467457 19 C 6.873645 5.288871 5.296735 14.257132 3.879799 20 C 6.870255 4.803275 5.348276 13.628007 3.857593 21 C 6.048934 2.209455 1.325951 12.216640 3.628888 22 C 2.320137 6.531671 7.994669 7.797482 4.856443 23 C 7.426521 5.450454 5.562052 14.542821 4.347263 24 C 2.461847 6.697408 8.586080 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656269 4.163058 26 C 3.755694 7.883837 9.659760 4.843554 6.864715 27 C 2.838255 6.471466 8.542974 4.846807 5.615133 28 C 4.892333 8.724896 10.565970 3.518451 7.959422 29 C 4.226365 7.468015 9.551935 3.521238 6.906412 30 C 5.089077 8.545907 10.523554 2.596356 7.985698 31 C 6.487330 9.668076 11.648447 1.163970 9.303088 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933027 2.742839 4.174207 9.418355 2.165306 34 H 4.045907 3.318163 3.932661 11.087488 2.198709 35 H 2.826215 5.329315 7.218626 9.362321 2.845344 36 H 4.087160 5.565236 7.048312 11.108714 2.785481 37 H 3.283411 6.432118 8.037182 10.194961 3.518417 38 H 3.789550 1.955363 4.093502 9.699044 1.947386 39 H 5.312560 3.618572 5.026588 11.573666 2.720136 40 H 7.600213 6.119319 5.845830 15.090238 4.741281 41 H 7.617604 5.381891 5.939584 14.049542 4.727916 42 H 6.399730 3.239110 2.152532 12.829259 4.032850 43 H 3.362963 7.398797 8.745728 7.767971 5.879041 44 H 7.108890 2.106050 2.152872 11.809219 5.000804 45 H 4.118723 8.312871 9.932546 5.643974 7.164554 46 H 2.455532 5.721260 7.879295 5.665598 4.826109 47 H 5.858998 9.678186 11.441998 3.498388 8.941529 48 H 4.854202 7.586945 9.732345 3.503401 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693103 4.459648 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554167 24 C 4.957893 5.563966 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290462 6.627010 6.184583 26 C 6.194404 6.714467 8.378523 6.636028 4.748973 27 C 5.233978 5.791956 7.081821 5.410632 4.130384 28 C 7.386266 7.832958 9.479925 7.714778 5.997410 29 C 6.598499 7.055431 8.351332 6.685471 5.518910 30 C 7.568435 7.989992 9.476289 7.744370 6.327921 31 C 8.945428 9.309616 10.775920 9.054210 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895030 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384032 6.906541 8.651698 6.939507 4.881946 46 H 4.577293 5.181773 6.231814 4.653681 3.718300 47 H 8.327267 8.741148 10.466007 8.688281 6.895609 48 H 7.057959 7.474658 8.593900 7.015674 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352644 6.837763 4.569119 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216260 25 C 4.952645 4.418289 7.270852 5.637826 5.159938 26 C 9.160855 9.208749 2.518006 10.530109 10.575913 27 C 8.135043 7.619919 2.489249 9.445296 8.997576 28 C 10.354924 10.202242 3.790253 11.718132 11.583960 29 C 9.456144 8.788651 3.771493 10.750173 10.157297 30 C 10.496201 10.022489 4.287725 11.826988 11.402489 31 C 11.842532 11.241085 5.720094 13.159602 12.612418 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902042 4.139859 4.791175 4.181588 5.135331 35 H 4.588928 3.870990 4.121352 5.613338 5.026836 36 H 3.402005 3.024750 5.370347 4.186846 3.872565 37 H 4.571191 4.651743 4.315641 5.534680 5.600018 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109791 4.414800 5.398654 43 H 7.612516 8.387923 2.218439 8.951151 9.636121 44 H 5.844301 4.979467 7.978430 6.428706 5.631605 45 H 9.289290 9.603523 2.749890 10.658828 10.943140 46 H 7.369386 6.657683 2.675478 8.636588 8.025448 47 H 11.288150 11.233566 4.665551 12.659240 12.613423 48 H 9.790292 8.865473 4.638582 11.031539 10.203246 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116592 8.889541 0.000000 24 C 7.804310 2.546449 9.844818 0.000000 25 C 2.096058 7.722289 5.704809 7.931759 0.000000 26 C 8.866447 3.040589 11.151279 1.406466 9.065483 27 C 7.928729 3.785776 9.802044 1.406135 7.695603 28 C 9.885571 4.426587 12.256478 2.431518 9.867176 29 C 9.051156 4.970838 11.038167 2.431243 8.620537 30 C 9.976760 5.237713 12.213624 2.813532 9.671283 31 C 11.193337 6.646523 13.486264 4.245916 10.733951 32 H 4.986679 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871119 6.152573 4.633061 3.882066 34 H 2.658149 4.642352 5.125873 6.040115 4.151326 35 H 6.441963 4.883770 5.769504 4.927685 6.570756 36 H 6.205532 5.795621 4.359813 6.424046 6.645256 37 H 7.051432 4.633138 5.967352 5.385284 7.643518 38 H 3.709967 5.718068 5.167906 5.629198 3.182080 39 H 4.733812 7.337598 3.378697 7.476989 4.359051 40 H 5.075419 8.535148 2.164661 10.006483 6.379544 41 H 5.829383 9.484966 2.145790 9.896384 5.632465 42 H 1.080850 6.991687 5.196261 8.194221 3.154959 43 H 7.673277 1.079819 9.861363 2.953570 8.536804 44 H 3.140449 8.543303 6.307215 8.497095 1.081039 45 H 9.046896 2.744148 11.396698 2.166607 9.473568 46 H 7.308824 4.047835 8.896048 2.148702 6.968547 47 H 10.748562 5.087279 13.247582 3.414328 10.790010 48 H 9.353614 5.911641 11.188435 3.414062 8.691016 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832352 6.153851 8.101090 7.535760 8.417274 33 H 5.733637 4.909794 6.823689 6.145401 7.008905 34 H 7.083203 6.476370 8.293751 7.780477 8.610064 35 H 6.262564 4.725533 7.206753 5.914069 7.064965 36 H 7.717624 6.398432 8.780442 7.641860 8.755377 37 H 6.541042 5.591895 7.645928 6.848157 7.787932 38 H 6.965591 5.254146 7.809378 6.323629 7.537075 39 H 8.870159 7.072746 9.756064 8.149016 9.442420 40 H 11.179346 10.263177 12.416465 11.595526 12.615825 41 H 11.280766 9.549397 12.217305 10.632507 11.929676 42 H 9.188338 8.482234 10.289093 9.661925 10.512514 43 H 2.932051 4.329677 4.271318 5.333233 5.317429 44 H 9.627901 8.110076 10.316001 8.910204 9.992710 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271140 0.000000 34 H 9.969288 2.632000 1.779506 0.000000 35 H 8.310308 3.063919 4.262853 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102761 2.483430 4.864427 4.903142 1.774367 38 H 8.700180 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314122 4.552821 4.598602 3.559432 40 H 13.975276 4.506072 6.160858 4.660336 6.484496 41 H 13.077557 5.801477 6.627302 6.136239 5.586593 42 H 11.776158 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164324 4.722177 5.433223 5.936488 44 H 10.955837 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867873 5.948273 7.113278 6.724870 46 H 4.608234 5.582587 4.415878 5.965836 3.871684 47 H 2.679506 8.980834 7.715766 9.136434 8.224865 48 H 2.681522 8.061400 6.627422 8.296561 6.131069 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535133 6.302392 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703639 43 H 6.827654 5.588287 6.718536 8.400806 9.375077 44 H 7.335236 8.394377 3.709959 4.758052 7.205003 45 H 8.026161 6.748384 7.500511 9.376270 11.218921 46 H 5.569750 4.982405 4.337233 6.054041 9.507595 47 H 9.765327 8.558188 8.841839 10.813940 13.319398 48 H 7.888266 7.263597 6.398475 8.119461 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666842 0.000000 44 H 5.920341 4.170250 9.359241 0.000000 45 H 11.718162 9.246016 2.271324 10.118280 0.000000 46 H 8.531362 7.927017 4.798475 7.359570 4.300287 47 H 13.268181 11.104821 4.721838 11.245042 2.456556 48 H 10.575617 10.055109 6.354238 8.860043 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565031588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2831 2560. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2866 1685. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 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 0.000000209 -0.000000778 -0.000000577 2 9 0.000000127 -0.000000856 -0.000000201 3 9 0.000000039 -0.000000090 -0.000000120 4 8 -0.000000069 0.000000352 0.000000139 5 7 -0.000000113 -0.000000413 0.000000746 6 7 0.000000110 0.000000048 -0.000000345 7 7 -0.000000251 0.000000001 0.000001012 8 7 -0.000000278 -0.000000474 0.000001351 9 7 -0.000000156 0.000001194 0.000000121 10 6 0.000000010 -0.000000068 0.000000010 11 6 0.000000124 -0.000000149 -0.000000461 12 6 -0.000000038 -0.000000427 0.000000335 13 6 0.000000020 -0.000000081 -0.000000034 14 6 0.000000161 0.000000240 -0.000000779 15 6 0.000000107 -0.000000258 -0.000000439 16 6 0.000000068 -0.000000463 -0.000000152 17 6 -0.000000045 0.000000305 0.000000042 18 6 0.000000136 -0.000000138 -0.000000355 19 6 0.000000077 -0.000000480 -0.000000174 20 6 -0.000000034 0.000000307 0.000000020 21 6 -0.000000169 -0.000000677 0.000000997 22 6 0.000000172 -0.000000585 -0.000000534 23 6 0.000000035 -0.000000085 -0.000000092 24 6 0.000000021 0.000000135 -0.000000290 25 6 -0.000000320 -0.000000076 0.000001359 26 6 0.000000012 -0.000000027 -0.000000321 27 6 -0.000000047 0.000000553 -0.000000078 28 6 0.000000024 0.000000219 -0.000000116 29 6 -0.000000189 0.000000839 -0.000000068 30 6 -0.000000079 0.000000684 -0.000000073 31 6 0.000000087 0.000001034 -0.000000051 32 1 0.000000180 -0.000000452 -0.000000582 33 1 -0.000000053 -0.000000399 0.000000375 34 1 0.000000018 -0.000000773 0.000000227 35 1 0.000000108 0.000000548 -0.000000667 36 1 0.000000159 0.000000308 -0.000000804 37 1 0.000000246 0.000000166 -0.000001104 38 1 -0.000000141 0.000000364 0.000000459 39 1 -0.000000084 0.000000611 0.000000127 40 1 0.000000133 -0.000000786 -0.000000253 41 1 -0.000000074 0.000000609 0.000000077 42 1 -0.000000126 -0.000001020 0.000000912 43 1 0.000000198 -0.000000808 -0.000000538 44 1 -0.000000394 0.000000164 0.000001604 45 1 0.000000144 -0.000000343 -0.000000441 46 1 -0.000000028 0.000000691 -0.000000084 47 1 0.000000082 0.000000141 -0.000000254 48 1 -0.000000117 0.000001191 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001604 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000019 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 83 DE= -1.86D-11 DEPred=-2.76D-12 R= 6.75D+00 Trust test= 6.75D+00 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00105 0.00241 0.00312 0.00471 0.00574 Eigenvalues --- 0.00698 0.00956 0.01212 0.01417 0.01454 Eigenvalues --- 0.01748 0.01841 0.01929 0.02000 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02187 0.02194 Eigenvalues --- 0.02204 0.02228 0.02233 0.02257 0.02383 Eigenvalues --- 0.02444 0.02612 0.02707 0.02876 0.03814 Eigenvalues --- 0.04739 0.04873 0.05193 0.05529 0.05608 Eigenvalues --- 0.05623 0.05821 0.05948 0.06409 0.07181 Eigenvalues --- 0.07804 0.08086 0.08275 0.09418 0.12299 Eigenvalues --- 0.13979 0.15114 0.15329 0.15963 0.15992 Eigenvalues --- 0.16001 0.16005 0.16007 0.16010 0.16013 Eigenvalues --- 0.16016 0.16101 0.16116 0.16446 0.17381 Eigenvalues --- 0.18071 0.18705 0.19976 0.20810 0.21958 Eigenvalues --- 0.22430 0.22711 0.23056 0.23960 0.24106 Eigenvalues --- 0.24167 0.24452 0.24823 0.24943 0.25025 Eigenvalues --- 0.25172 0.25695 0.25765 0.26080 0.26526 Eigenvalues --- 0.27117 0.27345 0.28161 0.29145 0.30813 Eigenvalues --- 0.31704 0.31940 0.33100 0.34250 0.34431 Eigenvalues --- 0.34539 0.34658 0.34715 0.34842 0.35195 Eigenvalues --- 0.35283 0.35436 0.35506 0.35536 0.35565 Eigenvalues --- 0.35640 0.35708 0.35751 0.36007 0.36130 Eigenvalues --- 0.36156 0.40473 0.40971 0.41655 0.41959 Eigenvalues --- 0.42420 0.42861 0.44035 0.44484 0.45439 Eigenvalues --- 0.45677 0.46154 0.46616 0.46960 0.47143 Eigenvalues --- 0.47214 0.48028 0.49324 0.49514 0.51055 Eigenvalues --- 0.51540 0.53010 0.53553 0.54833 0.59510 Eigenvalues --- 0.62493 0.63913 1.25490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.60377253D-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= 1.05428632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 -0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 -0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 -0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 0.00000 0.00000 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 -0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 1.09108 -0.00000 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0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.173242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801154 2.573662 2 9 0 -3.571808 -1.088439 1.762073 3 9 0 -7.055757 -1.114348 -1.388147 4 8 0 -0.881494 0.248946 -1.298831 5 7 0 -2.097697 2.061156 0.693436 6 7 0 1.545451 -1.031313 0.247029 7 7 0 -1.780921 2.763224 -0.430085 8 7 0 -3.429269 3.811261 0.714037 9 7 0 8.644193 1.043168 -1.642080 10 6 0 -1.567085 -0.226785 -0.158141 11 6 0 -0.895875 -1.588491 0.252269 12 6 0 -1.417775 0.807711 0.993753 13 6 0 -3.056457 -0.467852 -0.479199 14 6 0 -0.813845 -2.555114 -0.943462 15 6 0 0.473757 -1.417741 0.869460 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549059 -0.283554 -1.777165 18 6 0 2.657254 -1.002421 1.071294 19 6 0 -5.327665 -1.107732 0.209038 20 6 0 -4.888880 -0.495663 -2.100924 21 6 0 -3.082338 2.703239 1.354406 22 6 0 2.414600 -1.387445 2.368533 23 6 0 -5.757331 -0.904312 -1.097021 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610169 3.797929 -0.369592 26 6 0 5.138486 -0.616781 1.258713 27 6 0 4.007946 -0.103762 -0.816669 28 6 0 6.344633 -0.202496 0.711607 29 6 0 5.210085 0.312379 -1.373806 30 6 0 6.390329 0.267277 -0.612928 31 6 0 7.633471 0.695265 -1.181395 32 1 0 -1.542248 -2.027671 1.017393 33 1 0 -0.355615 1.018407 1.134294 34 1 0 -1.835898 0.425650 1.924259 35 1 0 -0.157222 -2.147930 -1.712963 36 1 0 -1.803880 -2.721140 -1.375116 37 1 0 -0.415027 -3.519412 -0.617083 38 1 0 -1.049492 1.210162 -1.366277 39 1 0 -2.849504 0.027240 -2.543515 40 1 0 -6.008121 -1.427825 0.988356 41 1 0 -5.258939 -0.349802 -3.109119 42 1 0 -3.501924 2.336895 2.280677 43 1 0 3.102666 -1.446919 3.198616 44 1 0 -2.616098 4.564915 -1.131394 45 1 0 5.127367 -0.983300 2.279630 46 1 0 3.094398 -0.070041 -1.398069 47 1 0 7.254707 -0.241879 1.300148 48 1 0 5.242817 0.673971 -2.395841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676223 4.289000 6.323613 0.000000 5 N 5.154887 3.637986 6.244932 2.955060 0.000000 6 N 2.575969 5.337130 8.755654 3.149413 4.799496 7 N 6.022557 4.779972 6.616444 2.808074 1.362184 8 N 7.241514 5.012560 6.467783 4.820050 2.199176 9 N 9.388879 12.859342 15.849536 9.564900 11.039888 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392177 2.404639 3.867677 12 C 3.742961 2.970785 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421450 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052218 4.329675 16 C 5.260095 1.363208 3.601203 3.752050 3.504370 17 C 6.303253 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267837 10.020178 4.439160 5.669025 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039658 3.844814 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195341 5.921117 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643281 11.181130 5.223401 6.599258 25 C 7.163515 5.417133 6.703072 4.055501 2.099770 26 C 4.730119 8.737565 12.488114 6.597777 7.736486 27 C 4.997736 8.066732 11.124451 4.925800 6.651779 28 C 6.107512 10.011203 13.594518 7.514158 8.740560 29 C 6.318623 9.429617 12.348548 6.092371 7.793291 30 C 6.798877 10.330671 13.539095 7.304123 8.773322 31 C 8.227313 11.721940 14.801718 8.527462 10.003813 32 H 2.781433 2.357078 6.084371 3.314283 4.139080 33 H 3.353845 3.895741 7.470158 2.605516 2.077626 34 H 3.475205 2.309146 6.371072 3.366068 2.063576 35 H 4.395668 4.985758 6.983092 2.537930 5.222317 36 H 4.792828 3.953888 5.492191 3.110952 5.218773 37 H 3.807225 4.640611 7.104799 3.857835 5.974243 38 H 5.275996 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953442 2.578651 2.616024 5.858762 5.248942 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941738 3.465076 6.164502 4.902964 2.137105 43 H 2.458085 6.836721 11.150899 6.243117 6.754724 44 H 8.099238 6.422301 7.213219 4.654512 3.141266 45 H 4.460954 8.715191 12.723925 7.101424 7.999142 46 H 4.925316 7.447277 10.203741 3.989902 5.989511 47 H 6.807331 10.869381 14.586895 8.555311 9.650882 48 H 7.140770 9.904138 12.468699 6.236285 8.084000 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635344 12.608811 0.000000 10 C 3.240264 3.009955 4.531472 10.396397 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404146 1.555421 13 C 4.692808 3.474083 4.457983 11.854986 1.542537 14 C 3.050494 5.429872 7.079440 10.143480 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733544 12.950512 2.585603 17 C 5.532679 3.771444 4.794575 12.265963 2.559821 18 C 1.384325 6.010958 7.768200 6.884059 4.467456 19 C 6.873645 5.288872 5.296736 14.257132 3.879800 20 C 6.870256 4.803275 5.348277 13.628009 3.857593 21 C 6.048933 2.209455 1.325951 12.216640 3.628888 22 C 2.320136 6.531670 7.994667 7.797483 4.856443 23 C 7.426522 5.450455 5.562053 14.542822 4.347263 24 C 2.461847 6.697406 8.586078 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656269 4.163058 26 C 3.755695 7.883823 9.659744 4.843555 6.864711 27 C 2.838254 6.471479 8.542988 4.846807 5.615138 28 C 4.892333 8.724884 10.565956 3.518451 7.959419 29 C 4.226365 7.468027 9.551948 3.521239 6.906416 30 C 5.089077 8.545907 10.523553 2.596356 7.985698 31 C 6.487330 9.668076 11.648447 1.163970 9.303089 32 H 3.334677 5.010472 6.143778 10.966605 2.150741 33 H 2.933026 2.742839 4.174207 9.418355 2.165306 34 H 4.045906 3.318163 3.932662 11.087489 2.198709 35 H 2.826216 5.329315 7.218627 9.362320 2.845344 36 H 4.087161 5.565236 7.048312 11.108714 2.785481 37 H 3.283412 6.432118 8.037182 10.194960 3.518417 38 H 3.789550 1.955363 4.093502 9.699045 1.947386 39 H 5.312561 3.618572 5.026588 11.573668 2.720136 40 H 7.600213 6.119320 5.845832 15.090239 4.741281 41 H 7.617605 5.381891 5.939583 14.049543 4.727916 42 H 6.399729 3.239110 2.152532 12.829260 4.032851 43 H 3.362963 7.398797 8.745728 7.767973 5.879041 44 H 7.108889 2.106050 2.152872 11.809220 5.000804 45 H 4.118725 8.312848 9.932518 5.643974 7.164547 46 H 2.455530 5.721287 7.879324 5.665598 4.826119 47 H 5.858999 9.678167 11.441976 3.498389 8.941524 48 H 4.854201 7.586967 9.732369 3.503402 7.224502 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459647 5.944433 4.303327 2.231791 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663141 6.170618 5.464747 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563965 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194406 6.714457 8.378520 6.636034 4.748974 27 C 5.233977 5.791965 7.081824 5.410626 4.130384 28 C 7.386267 7.832950 9.479922 7.714783 5.997411 29 C 6.598498 7.055439 8.351335 6.685465 5.518910 30 C 7.568435 7.989992 9.476289 7.744370 6.327922 31 C 8.945428 9.309616 10.775921 9.054210 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414087 7.059276 42 H 5.129774 2.887603 3.960046 6.446129 5.647553 43 H 4.968836 5.511730 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384034 6.906525 8.651693 6.939519 4.881947 46 H 4.577291 5.181792 6.231821 4.653667 3.718299 47 H 8.327268 8.741135 10.466004 8.688289 6.895609 48 H 7.057957 7.474671 8.593906 7.015664 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352643 6.837762 4.569120 5.043400 22 C 6.691861 7.346470 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474387 9.298041 9.216260 25 C 4.952647 4.418290 7.270850 5.637828 5.159939 26 C 9.160852 9.208748 2.518006 10.530107 10.575911 27 C 8.135046 7.619922 2.489249 9.445298 8.997579 28 C 10.354921 10.202240 3.790253 11.718130 11.583959 29 C 9.456147 8.788654 3.771493 10.750176 10.157300 30 C 10.496202 10.022490 4.287725 11.826988 11.402490 31 C 11.842533 11.241086 5.720094 13.159602 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628373 5.486150 5.771442 34 H 2.902042 4.139859 4.791174 4.181588 5.135330 35 H 4.588928 3.870991 4.121353 5.613339 5.026837 36 H 3.402005 3.024750 5.370347 4.186847 3.872567 37 H 4.571191 4.651744 4.315642 5.534680 5.600019 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830637 7.109790 4.414801 5.398654 43 H 7.612515 8.387924 2.218439 8.951150 9.636121 44 H 5.844302 4.979467 7.978428 6.428707 5.631605 45 H 9.289285 9.603520 2.749891 10.658824 10.943137 46 H 7.369392 6.657689 2.675478 8.636593 8.025453 47 H 11.288146 11.233563 4.665551 12.659237 12.613421 48 H 9.790297 8.865478 4.638583 11.031543 10.203250 21 22 23 24 25 21 C 0.000000 22 C 6.926649 0.000000 23 C 5.116592 8.889541 0.000000 24 C 7.804308 2.546449 9.844818 0.000000 25 C 2.096058 7.722288 5.704810 7.931757 0.000000 26 C 8.866433 3.040588 11.151277 1.406466 9.065467 27 C 7.928742 3.785777 9.802047 1.406135 7.695617 28 C 9.885559 4.426587 12.256477 2.431518 9.867162 29 C 9.051167 4.970839 11.038169 2.431243 8.620551 30 C 9.976760 5.237713 12.213624 2.813532 9.671282 31 C 11.193337 6.646524 13.486265 4.245917 10.733952 32 H 4.986679 4.229907 4.847640 5.704626 6.082910 33 H 3.212807 3.871119 6.152573 4.633060 3.882066 34 H 2.658149 4.642351 5.125873 6.040114 4.151326 35 H 6.441963 4.883771 5.769505 4.927686 6.570756 36 H 6.205532 5.795621 4.359814 6.424046 6.645257 37 H 7.051432 4.633138 5.967353 5.385285 7.643518 38 H 3.709967 5.718068 5.167906 5.629197 3.182080 39 H 4.733812 7.337599 3.378697 7.476990 4.359050 40 H 5.075420 8.535148 2.164661 10.006483 6.379545 41 H 5.829383 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991686 5.196261 8.194219 3.154959 43 H 7.673278 1.079819 9.861362 2.953571 8.536804 44 H 3.140449 8.543302 6.307216 8.497093 1.081039 45 H 9.046870 2.744147 11.396696 2.166607 9.473542 46 H 7.308849 4.047836 8.896053 2.148702 6.968576 47 H 10.748542 5.087278 13.247580 3.414329 10.789989 48 H 9.353635 5.911642 11.188439 3.414062 8.691041 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101090 7.535759 8.417274 33 H 5.733625 4.909805 6.823679 6.145410 7.008905 34 H 7.083194 6.476378 8.293744 7.780484 8.610064 35 H 6.262571 4.725526 7.206759 5.914062 7.064965 36 H 7.717631 6.398426 8.780447 7.641855 8.755377 37 H 6.541053 5.591886 7.645937 6.848148 7.787932 38 H 6.965584 5.254155 7.809372 6.323636 7.537075 39 H 8.870157 7.072750 9.756063 8.149019 9.442421 40 H 11.179343 10.263180 12.416463 11.595528 12.615825 41 H 11.280766 9.549399 12.217305 10.632510 11.929678 42 H 9.188323 8.482246 10.289080 9.661936 10.512513 43 H 2.932050 4.329679 4.271318 5.333235 5.317431 44 H 9.627885 8.110091 10.315986 8.910218 9.992709 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271140 0.000000 34 H 9.969289 2.632000 1.779506 0.000000 35 H 8.310308 3.063919 4.262853 4.761370 0.000000 36 H 10.038573 2.504685 4.730625 4.559516 1.776004 37 H 9.102761 2.483430 4.864426 4.903142 1.774367 38 H 8.700180 4.050710 2.602132 3.472969 3.491864 39 H 10.592186 4.314122 4.552821 4.598601 3.559433 40 H 13.975277 4.506072 6.160858 4.660336 6.484496 41 H 13.077558 5.801477 6.627302 6.136239 5.586594 42 H 11.776158 4.948298 3.598869 2.560377 6.873851 43 H 6.655948 5.164323 4.722178 5.433223 5.936488 44 H 10.955837 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867876 5.948253 7.113261 6.724882 46 H 4.608234 5.582585 4.415900 5.965852 3.871668 47 H 2.679506 8.980836 7.715751 9.136421 8.224874 48 H 2.681522 8.061398 6.627438 8.296573 6.131058 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226498 4.536983 5.388226 4.703641 43 H 6.827654 5.588286 6.718537 8.400807 9.375076 44 H 7.335237 8.394377 3.709959 4.758052 7.205005 45 H 8.026172 6.748402 7.500499 9.376268 11.218916 46 H 5.569738 4.982385 4.337252 6.054047 9.507600 47 H 9.765335 8.558201 8.841829 10.813938 13.319395 48 H 7.888256 7.263582 6.398488 8.119466 11.935407 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666842 0.000000 44 H 5.920342 4.170250 9.359242 0.000000 45 H 11.718161 9.245991 2.271320 10.118253 0.000000 46 H 8.531366 7.927041 4.798477 7.359600 4.300288 47 H 13.268180 11.104801 4.721837 11.245019 2.456555 48 H 10.575621 10.055129 6.354241 8.860069 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564138411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3512 802. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2408 727. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000204 -0.000000775 -0.000000581 2 9 0.000000135 -0.000000847 -0.000000227 3 9 0.000000034 -0.000000094 -0.000000121 4 8 -0.000000056 0.000000360 0.000000146 5 7 -0.000000150 -0.000000359 0.000000786 6 7 0.000000048 0.000000031 -0.000000368 7 7 -0.000000240 -0.000000014 0.000000963 8 7 -0.000000280 -0.000000516 0.000001394 9 7 -0.000000130 0.000001202 0.000000111 10 6 -0.000000006 -0.000000068 -0.000000000 11 6 0.000000138 -0.000000165 -0.000000470 12 6 -0.000000050 -0.000000436 0.000000336 13 6 0.000000013 -0.000000078 -0.000000014 14 6 0.000000161 0.000000260 -0.000000774 15 6 0.000000142 -0.000000245 -0.000000439 16 6 0.000000079 -0.000000462 -0.000000136 17 6 -0.000000033 0.000000304 0.000000047 18 6 0.000000079 -0.000000158 -0.000000399 19 6 0.000000087 -0.000000479 -0.000000170 20 6 -0.000000034 0.000000308 0.000000012 21 6 -0.000000192 -0.000000699 0.000001015 22 6 0.000000165 -0.000000590 -0.000000455 23 6 0.000000028 -0.000000087 -0.000000086 24 6 0.000000074 0.000000139 -0.000000270 25 6 -0.000000290 -0.000000071 0.000001339 26 6 0.000000128 -0.000000007 -0.000000329 27 6 -0.000000002 0.000000591 -0.000000145 28 6 0.000000040 0.000000280 -0.000000314 29 6 0.000000014 0.000000863 0.000000013 30 6 -0.000000030 0.000000693 -0.000000066 31 6 -0.000000226 0.000000928 0.000000086 32 1 0.000000173 -0.000000456 -0.000000584 33 1 -0.000000045 -0.000000396 0.000000374 34 1 0.000000019 -0.000000769 0.000000226 35 1 0.000000104 0.000000541 -0.000000661 36 1 0.000000161 0.000000310 -0.000000802 37 1 0.000000246 0.000000173 -0.000001105 38 1 -0.000000141 0.000000359 0.000000461 39 1 -0.000000090 0.000000606 0.000000124 40 1 0.000000133 -0.000000785 -0.000000256 41 1 -0.000000072 0.000000608 0.000000073 42 1 -0.000000113 -0.000001012 0.000000888 43 1 0.000000205 -0.000000802 -0.000000524 44 1 -0.000000393 0.000000170 0.000001595 45 1 0.000000135 -0.000000371 -0.000000449 46 1 -0.000000059 0.000000709 -0.000000082 47 1 0.000000028 0.000000116 -0.000000280 48 1 -0.000000141 0.000001192 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001595 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000023 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 84 DE= 5.18D-11 DEPred=-1.17D-12 R=-4.42D+01 Trust test=-4.42D+01 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00111 0.00241 0.00299 0.00459 0.00579 Eigenvalues --- 0.00697 0.00957 0.01219 0.01418 0.01454 Eigenvalues --- 0.01748 0.01841 0.01931 0.02000 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02187 0.02194 Eigenvalues --- 0.02204 0.02228 0.02233 0.02257 0.02388 Eigenvalues --- 0.02444 0.02621 0.02714 0.02874 0.03814 Eigenvalues --- 0.04740 0.04875 0.05192 0.05529 0.05608 Eigenvalues --- 0.05622 0.05823 0.05953 0.06405 0.07195 Eigenvalues --- 0.07810 0.08083 0.08272 0.09423 0.12292 Eigenvalues --- 0.14027 0.15161 0.15314 0.15963 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16010 0.16012 Eigenvalues --- 0.16016 0.16103 0.16115 0.16437 0.17377 Eigenvalues --- 0.18057 0.18707 0.20147 0.21002 0.21960 Eigenvalues --- 0.22434 0.22721 0.23048 0.23970 0.24099 Eigenvalues --- 0.24179 0.24453 0.24823 0.24945 0.25023 Eigenvalues --- 0.25173 0.25715 0.25767 0.26100 0.26513 Eigenvalues --- 0.27099 0.27340 0.28172 0.29146 0.30824 Eigenvalues --- 0.31730 0.31941 0.33243 0.34281 0.34429 Eigenvalues --- 0.34538 0.34658 0.34713 0.34850 0.35194 Eigenvalues --- 0.35284 0.35436 0.35501 0.35535 0.35563 Eigenvalues --- 0.35640 0.35707 0.35752 0.36004 0.36147 Eigenvalues --- 0.36173 0.40443 0.40993 0.41602 0.41975 Eigenvalues --- 0.42347 0.42862 0.44025 0.44516 0.45447 Eigenvalues --- 0.45676 0.46166 0.46683 0.46946 0.47130 Eigenvalues --- 0.47254 0.48018 0.49318 0.49511 0.51077 Eigenvalues --- 0.51537 0.52976 0.53554 0.54840 0.59553 Eigenvalues --- 0.62529 0.63941 1.25504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.07102175D-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= 1.10860927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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2.62650 R35 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.172665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801133 2.573675 2 9 0 -3.571811 -1.088423 1.762077 3 9 0 -7.055751 -1.114363 -1.388153 4 8 0 -0.881490 0.248942 -1.298829 5 7 0 -2.097699 2.061161 0.693426 6 7 0 1.545451 -1.031312 0.247034 7 7 0 -1.780926 2.763222 -0.430099 8 7 0 -3.429279 3.811260 0.714016 9 7 0 8.644191 1.043171 -1.642081 10 6 0 -1.567084 -0.226783 -0.158138 11 6 0 -0.895875 -1.588487 0.252281 12 6 0 -1.417775 0.807719 0.993750 13 6 0 -3.056455 -0.467853 -0.479199 14 6 0 -0.813844 -2.555118 -0.943444 15 6 0 0.473757 -1.417734 0.869471 16 6 0 -3.985249 -0.883649 0.479318 17 6 0 -3.549053 -0.283568 -1.777167 18 6 0 2.657255 -1.002417 1.071298 19 6 0 -5.327664 -1.107730 0.209038 20 6 0 -4.888873 -0.495680 -2.100929 21 6 0 -3.082344 2.703243 1.354392 22 6 0 2.414602 -1.387429 2.368542 23 6 0 -5.757327 -0.904322 -1.097025 24 6 0 3.950186 -0.573005 0.507602 25 6 0 -2.610178 3.797925 -0.369612 26 6 0 5.138500 -0.616853 1.258689 27 6 0 4.007933 -0.103695 -0.816645 28 6 0 6.344647 -0.202566 0.711582 29 6 0 5.210071 0.312447 -1.373782 30 6 0 6.390328 0.267277 -0.612928 31 6 0 7.633469 0.695267 -1.181395 32 1 0 -1.542249 -2.027662 1.017406 33 1 0 -0.355616 1.018416 1.134290 34 1 0 -1.835897 0.425662 1.924259 35 1 0 -0.157222 -2.147939 -1.712947 36 1 0 -1.803879 -2.721147 -1.375097 37 1 0 -0.415025 -3.519413 -0.617058 38 1 0 -1.049493 1.210157 -1.366282 39 1 0 -2.849497 0.027221 -2.543519 40 1 0 -6.008122 -1.427818 0.988356 41 1 0 -5.258929 -0.349828 -3.109126 42 1 0 -3.501929 2.336903 2.280664 43 1 0 3.102667 -1.446890 3.198626 44 1 0 -2.616109 4.564907 -1.131419 45 1 0 5.127392 -0.983433 2.279583 46 1 0 3.094375 -0.069923 -1.398026 47 1 0 7.254731 -0.242005 1.300102 48 1 0 5.242792 0.674093 -2.395798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456577 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676221 4.288999 6.323613 0.000000 5 N 5.154885 3.637980 6.244934 2.955061 0.000000 6 N 2.575969 5.337132 8.755650 3.149410 4.799499 7 N 6.022556 4.779966 6.616443 2.808075 1.362183 8 N 7.241512 5.012548 6.467780 4.820051 2.199176 9 N 9.388877 12.859342 15.849531 9.564895 11.039887 10 C 3.913955 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112906 6.392174 2.404640 3.867677 12 C 3.742959 2.970783 6.415188 2.419866 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947910 14 C 3.923029 4.132483 6.421444 2.827300 5.063364 15 C 1.768805 4.155937 7.866536 3.052216 4.329675 16 C 5.260098 1.363208 3.601203 3.752051 3.504367 17 C 6.303252 3.629678 3.624705 2.761932 3.702434 18 C 2.554503 6.267841 10.020176 4.439157 5.669029 19 C 6.559980 2.344210 2.353157 4.886991 4.550733 20 C 7.441397 4.124174 2.363510 4.154148 4.704945 21 C 6.039656 3.844804 6.154968 4.231659 1.348581 22 C 1.725638 6.024478 10.191904 5.195337 5.921118 23 C 7.526505 3.603448 1.347137 5.014432 5.039115 24 C 4.000753 7.643284 11.181127 5.223397 6.599263 25 C 7.163513 5.417124 6.703068 4.055501 2.099770 26 C 4.730118 8.737579 12.488116 6.597785 7.736527 27 C 4.997735 8.066722 11.124441 4.925780 6.651741 28 C 6.107511 10.011215 13.594519 7.514164 8.740595 29 C 6.318622 9.429608 12.348538 6.092353 7.793257 30 C 6.798875 10.330672 13.539090 7.304118 8.773323 31 C 8.227311 11.721940 14.801713 8.527457 10.003812 32 H 2.781435 2.357080 6.084369 3.314283 4.139077 33 H 3.353844 3.895741 7.470159 2.605514 2.077627 34 H 3.475201 2.309146 6.371077 3.366068 2.063575 35 H 4.395668 4.985759 6.983086 2.537931 5.222318 36 H 4.792829 3.953888 5.492184 3.110956 5.218773 37 H 3.807226 4.640614 7.104794 3.857836 5.974242 38 H 5.275996 4.629491 6.440420 0.978115 2.462792 39 H 6.519093 4.506057 4.508953 2.339116 3.896142 40 H 6.953447 2.578652 2.616023 5.858762 5.248939 41 H 8.398245 5.207735 2.602850 4.774691 5.501422 42 H 5.941735 3.465064 6.164503 4.902963 2.137105 43 H 2.458085 6.836726 11.150900 6.243112 6.754721 44 H 8.099237 6.422291 7.213213 4.654512 3.141266 45 H 4.460954 8.715215 12.723931 7.101440 7.999212 46 H 4.925314 7.447256 10.203725 3.989864 5.989435 47 H 6.807331 10.869400 14.586899 8.555324 9.650937 48 H 7.140769 9.904121 12.468685 6.236259 8.083940 6 7 8 9 10 6 N 0.000000 7 N 5.091344 0.000000 8 N 6.958197 2.263724 0.000000 9 N 7.633109 10.635344 12.608814 0.000000 10 C 3.240263 3.009954 4.531470 10.396394 0.000000 11 C 2.504105 4.492920 5.982358 10.076065 1.572642 12 C 3.566557 2.446062 3.625694 10.404144 1.555421 13 C 4.692807 3.474080 4.457979 11.854982 1.542536 14 C 3.050491 5.429872 7.079438 10.143481 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576698 16 C 5.537544 4.357264 4.733535 12.950510 2.585603 17 C 5.532675 3.771445 4.794576 12.265957 2.559821 18 C 1.384324 6.010964 7.768207 6.884058 4.467456 19 C 6.873644 5.288867 5.296729 14.257129 3.879799 20 C 6.870252 4.803276 5.348277 13.628002 3.857593 21 C 6.048936 2.209455 1.325951 12.216641 3.628886 22 C 2.320137 6.531672 7.994671 7.797480 4.856442 23 C 7.426519 5.450453 5.562050 14.542817 4.347264 24 C 2.461847 6.697413 8.586087 5.409884 5.568065 25 C 6.400862 1.327376 1.358438 11.656272 4.163057 26 C 3.755692 7.883868 9.659797 4.843554 6.864722 27 C 2.838257 6.471439 8.542946 4.846807 5.615122 28 C 4.892332 8.724923 10.566004 3.518450 7.959428 29 C 4.226367 7.467991 9.551909 3.521238 6.906403 30 C 5.089077 8.545909 10.523558 2.596356 7.985696 31 C 6.487330 9.668078 11.648450 1.163970 9.303086 32 H 3.334678 5.010470 6.143773 10.966606 2.150741 33 H 2.933029 2.742840 4.174208 9.418353 2.165306 34 H 4.045907 3.318163 3.932661 11.087486 2.198709 35 H 2.826213 5.329317 7.218626 9.362322 2.845344 36 H 4.087159 5.565237 7.048309 11.108715 2.785482 37 H 3.283408 6.432118 8.037180 10.194962 3.518417 38 H 3.789552 1.955364 4.093503 9.699044 1.947385 39 H 5.312556 3.618576 5.026593 11.573660 2.720136 40 H 7.600213 6.119315 5.845822 15.090237 4.741282 41 H 7.617599 5.381893 5.939587 14.049534 4.727916 42 H 6.399731 3.239110 2.152532 12.829260 4.032848 43 H 3.362963 7.398795 8.745727 7.767969 5.879039 44 H 7.108894 2.106050 2.152872 11.809223 5.000802 45 H 4.118720 8.312922 9.932608 5.643974 7.164567 46 H 2.455536 5.721203 7.879236 5.665598 4.826088 47 H 5.858996 9.678227 11.442051 3.498388 8.941539 48 H 4.854205 7.586900 9.732296 3.503401 7.224480 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098628 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856924 4.507793 17 C 3.586200 3.662136 1.400478 3.651904 4.947123 18 C 3.693102 4.459650 5.944432 4.303324 2.231790 19 C 4.457998 4.424019 2.457947 4.878290 5.847115 20 C 4.761917 4.829535 2.447150 4.710299 6.199295 21 C 4.941078 2.548306 3.663138 6.170616 5.464747 22 C 3.934240 4.625563 6.236000 4.770284 2.452552 23 C 5.091407 5.112156 2.804804 5.214090 6.554167 24 C 4.957893 5.563968 7.076570 5.360064 3.595841 25 C 5.686741 3.495985 4.290459 6.627009 6.184584 26 C 6.194402 6.714487 8.378528 6.636013 4.748972 27 C 5.233980 5.791935 7.081812 5.410646 4.130385 28 C 7.386264 7.832975 9.479929 7.714766 5.997409 29 C 6.598501 7.055413 8.351323 6.685483 5.518911 30 C 7.568435 7.989992 9.476287 7.744369 6.327921 31 C 8.945427 9.309615 10.775918 9.054211 7.741596 32 H 1.093659 2.838211 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587048 34 H 2.781358 1.089329 2.839848 4.260676 3.137704 35 H 2.172721 4.201324 3.570767 1.090451 2.756849 36 H 2.180768 4.267717 2.729269 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723372 38 H 3.236627 2.422260 2.762341 3.796263 3.771563 39 H 3.774076 3.895032 2.132920 3.656856 4.977992 40 H 5.167465 5.105775 3.433306 5.655367 6.482977 41 H 5.645314 5.738290 3.432396 5.414080 7.059273 42 H 5.129770 2.887602 3.960043 6.446126 5.647552 43 H 4.968837 5.511727 7.240144 5.807235 3.512404 44 H 6.537438 4.479822 5.093915 7.346989 7.024444 45 H 6.384027 6.906577 8.651708 6.939481 4.881942 46 H 4.577296 5.181732 6.231797 4.653710 3.718303 47 H 8.327264 8.741175 10.466015 8.688263 6.895607 48 H 7.057962 7.474627 8.593887 7.015696 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866496 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201455 2.429627 0.000000 21 C 3.800893 4.352645 6.837767 4.569115 5.043402 22 C 6.691864 7.346468 1.374756 8.042659 8.608840 23 C 2.371823 2.392572 8.690019 1.389886 1.388893 24 C 7.941563 7.844905 1.474387 9.298041 9.216256 25 C 4.952639 4.418290 7.270857 5.637820 5.159938 26 C 9.160862 9.208751 2.518006 10.530114 10.575913 27 C 8.135035 7.619908 2.489249 9.445288 8.997567 28 C 10.354930 10.202242 3.790253 11.718136 11.583959 29 C 9.456137 8.788641 3.771493 10.750166 10.157288 30 C 10.496201 10.022484 4.287724 11.826986 11.402484 31 C 11.842531 11.241080 5.720093 13.159600 12.612413 32 H 2.750737 3.857301 4.323177 3.978580 4.823990 33 H 4.149828 4.513290 3.628378 5.486151 5.771443 34 H 2.902045 4.139863 4.791176 4.181592 5.135336 35 H 4.588926 3.870985 4.121349 5.613335 5.026830 36 H 3.402003 3.024746 5.370344 4.186843 3.872560 37 H 4.571191 4.651740 4.315637 5.534678 5.600013 38 H 4.050793 2.940721 4.957546 5.114389 4.265024 39 H 3.355168 1.083172 6.667186 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415447 41 H 3.845016 2.168451 8.975956 3.404313 1.083824 42 H 3.721612 4.830640 7.109794 4.414797 5.398657 43 H 7.612518 8.387921 2.218439 8.951153 9.636119 44 H 5.844294 4.979466 7.978435 6.428699 5.631603 45 H 9.289302 9.603528 2.749889 10.658837 10.943142 46 H 7.369372 6.657667 2.675478 8.636575 8.025434 47 H 11.288159 11.233569 4.665551 12.659248 12.613425 48 H 9.790280 8.865459 4.638582 11.031528 10.203233 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116591 8.889542 0.000000 24 C 7.804315 2.546449 9.844816 0.000000 25 C 2.096058 7.722292 5.704806 7.931766 0.000000 26 C 8.866480 3.040589 11.151281 1.406465 9.065519 27 C 7.928703 3.785774 9.802037 1.406135 7.695575 28 C 9.885601 4.426587 12.256480 2.431518 9.867209 29 C 9.051132 4.970836 11.038159 2.431243 8.620511 30 C 9.976763 5.237711 12.213620 2.813531 9.671287 31 C 11.193339 6.646522 13.486261 4.245916 10.733955 32 H 4.986674 4.229909 4.847638 5.704627 6.082907 33 H 3.212808 3.871120 6.152574 4.633064 3.882067 34 H 2.658149 4.642351 5.125878 6.040116 4.151326 35 H 6.441962 4.883769 5.769499 4.927682 6.570757 36 H 6.205529 5.795620 4.359808 6.424043 6.645256 37 H 7.051429 4.633136 5.967349 5.385281 7.643518 38 H 3.709968 5.718069 5.167903 5.629200 3.182080 39 H 4.733817 7.337595 3.378697 7.476984 4.359054 40 H 5.075414 8.535152 2.164661 10.006484 6.379537 41 H 5.829388 9.484963 2.145790 9.896379 5.632467 42 H 1.080850 6.991688 5.196262 8.194225 3.154959 43 H 7.673276 1.079819 9.861363 2.953570 8.536803 44 H 3.140449 8.543305 6.307211 8.497102 1.081039 45 H 9.046951 2.744150 11.396704 2.166607 9.473627 46 H 7.308770 4.047832 8.896036 2.148702 6.968487 47 H 10.748607 5.087280 13.247586 3.414328 10.790061 48 H 9.353570 5.911639 11.188424 3.414062 8.690967 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832350 6.153853 8.101088 7.535763 8.417275 33 H 5.733662 4.909770 6.823709 6.145379 7.008904 34 H 7.083222 6.476351 8.293766 7.780460 8.610063 35 H 6.262549 4.725548 7.206741 5.914082 7.064964 36 H 7.717610 6.398444 8.780431 7.641871 8.755376 37 H 6.541019 5.591916 7.645909 6.848174 7.787931 38 H 6.965608 5.254129 7.809393 6.323613 7.537075 39 H 8.870158 7.072735 9.756063 8.149005 9.442414 40 H 11.179353 10.263172 12.416471 11.595520 12.615825 41 H 11.280764 9.549387 12.217302 10.632497 11.929670 42 H 9.188369 8.482209 10.289120 9.661902 10.512515 43 H 2.932053 4.329674 4.271319 5.333229 5.317427 44 H 9.627939 8.110047 10.316036 8.910176 9.992715 45 H 1.084772 3.407896 2.133094 3.877270 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271139 0.000000 34 H 9.969286 2.631998 1.779506 0.000000 35 H 8.310308 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504684 4.730626 4.559516 1.776005 37 H 9.102761 2.483431 4.864426 4.903141 1.774367 38 H 8.700180 4.050710 2.602132 3.472970 3.491866 39 H 10.592179 4.314120 4.552822 4.598606 3.559426 40 H 13.975275 4.506072 6.160859 4.660340 6.484493 41 H 13.077550 5.801474 6.627304 6.136244 5.586585 42 H 11.776159 4.948292 3.598870 2.560376 6.873849 43 H 6.655944 5.164325 4.722175 5.433220 5.936488 44 H 10.955841 7.016594 4.777119 5.203772 7.172628 45 H 4.590951 6.867868 5.948317 7.113312 6.724843 46 H 4.608234 5.582592 4.415829 5.965799 3.871718 47 H 2.679506 8.980832 7.715798 9.136458 8.224846 48 H 2.681522 8.061404 6.627387 8.296532 6.131093 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830395 0.000000 39 H 3.164183 4.713440 2.454636 0.000000 40 H 4.993423 6.183434 6.090257 4.956631 0.000000 41 H 4.535127 6.302386 4.815642 2.503486 4.302640 42 H 6.467753 7.226493 4.536983 5.388231 4.703635 43 H 6.827655 5.588288 6.718535 8.400803 9.375081 44 H 7.335236 8.394377 3.709959 4.758055 7.204995 45 H 8.026136 6.748342 7.500539 9.376273 11.218932 46 H 5.569776 4.982447 4.337194 6.054024 9.507584 47 H 9.765309 8.558158 8.841862 10.813942 13.319408 48 H 7.888287 7.263629 6.398447 8.119447 11.935393 41 42 43 44 45 41 H 0.000000 42 H 6.273388 0.000000 43 H 10.531266 7.666840 0.000000 44 H 5.920342 4.170250 9.359240 0.000000 45 H 11.718162 9.246070 2.271331 10.118341 0.000000 46 H 8.531348 7.926966 4.798470 7.359508 4.300287 47 H 13.268180 11.104864 4.721841 11.245095 2.456557 48 H 10.575604 10.055068 6.354234 8.859989 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567666940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3497 3331. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2252 2054. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000208 -0.000000831 -0.000000515 2 9 0.000000100 -0.000000846 -0.000000189 3 9 -0.000000111 -0.000000103 -0.000000175 4 8 -0.000000141 0.000000303 0.000000080 5 7 -0.000000450 -0.000000246 0.000000821 6 7 -0.000000119 -0.000000126 -0.000000136 7 7 -0.000000127 0.000000071 0.000000887 8 7 -0.000000331 -0.000000596 0.000001410 9 7 -0.000000278 0.000001161 0.000000168 10 6 0.000000026 -0.000000160 0.000000131 11 6 0.000000120 -0.000000108 -0.000000463 12 6 0.000000019 -0.000000511 0.000000192 13 6 -0.000000010 -0.000000084 -0.000000097 14 6 0.000000165 0.000000221 -0.000000794 15 6 0.000000284 -0.000000078 -0.000000739 16 6 0.000000220 -0.000000448 -0.000000095 17 6 -0.000000055 0.000000344 0.000000034 18 6 0.000000193 -0.000000034 -0.000000324 19 6 -0.000000164 -0.000000484 -0.000000330 20 6 -0.000000091 0.000000298 0.000000006 21 6 0.000000004 -0.000000645 0.000001008 22 6 0.000000129 -0.000000648 -0.000000493 23 6 0.000000315 -0.000000071 0.000000089 24 6 0.000000084 0.000000115 -0.000000242 25 6 -0.000000232 -0.000000204 0.000001396 26 6 0.000000116 0.000000031 -0.000000403 27 6 -0.000000080 0.000000550 -0.000000129 28 6 -0.000000142 0.000000241 -0.000000248 29 6 0.000000005 0.000000819 0.000000042 30 6 -0.000000046 0.000000696 -0.000000055 31 6 0.000000126 0.000001034 -0.000000075 32 1 0.000000230 -0.000000482 -0.000000544 33 1 -0.000000051 -0.000000350 0.000000391 34 1 -0.000000043 -0.000000787 0.000000244 35 1 0.000000093 0.000000553 -0.000000643 36 1 0.000000153 0.000000298 -0.000000824 37 1 0.000000241 0.000000143 -0.000001121 38 1 -0.000000082 0.000000446 0.000000450 39 1 -0.000000051 0.000000614 0.000000137 40 1 0.000000187 -0.000000787 -0.000000226 41 1 -0.000000072 0.000000608 0.000000086 42 1 -0.000000163 -0.000000967 0.000000909 43 1 0.000000244 -0.000000807 -0.000000547 44 1 -0.000000419 0.000000185 0.000001606 45 1 0.000000129 -0.000000342 -0.000000393 46 1 -0.000000055 0.000000685 -0.000000104 47 1 0.000000066 0.000000143 -0.000000242 48 1 -0.000000140 0.000001184 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001606 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000044 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 85 DE= -9.46D-11 DEPred=-1.17D-11 R= 8.07D+00 Trust test= 8.07D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00241 0.00309 0.00468 0.00571 Eigenvalues --- 0.00699 0.00957 0.01213 0.01418 0.01454 Eigenvalues --- 0.01748 0.01840 0.01929 0.02000 0.02018 Eigenvalues --- 0.02082 0.02091 0.02111 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02188 0.02194 Eigenvalues --- 0.02204 0.02228 0.02233 0.02258 0.02382 Eigenvalues --- 0.02444 0.02619 0.02706 0.02878 0.03814 Eigenvalues --- 0.04740 0.04869 0.05194 0.05529 0.05607 Eigenvalues --- 0.05624 0.05822 0.05940 0.06409 0.07176 Eigenvalues --- 0.07809 0.08085 0.08287 0.09418 0.12293 Eigenvalues --- 0.13971 0.15093 0.15304 0.15960 0.15993 Eigenvalues --- 0.16001 0.16005 0.16008 0.16010 0.16012 Eigenvalues --- 0.16016 0.16100 0.16116 0.16446 0.17378 Eigenvalues --- 0.18077 0.18696 0.19928 0.20777 0.21960 Eigenvalues --- 0.22431 0.22719 0.23059 0.23959 0.24105 Eigenvalues --- 0.24165 0.24455 0.24811 0.24927 0.25017 Eigenvalues --- 0.25164 0.25710 0.25768 0.26073 0.26527 Eigenvalues --- 0.27126 0.27350 0.28162 0.29146 0.30819 Eigenvalues --- 0.31725 0.31945 0.33099 0.34244 0.34429 Eigenvalues --- 0.34538 0.34658 0.34712 0.34845 0.35198 Eigenvalues --- 0.35282 0.35436 0.35501 0.35534 0.35556 Eigenvalues --- 0.35641 0.35710 0.35754 0.36000 0.36133 Eigenvalues --- 0.36163 0.40448 0.40968 0.41616 0.41981 Eigenvalues --- 0.42403 0.42866 0.44000 0.44501 0.45453 Eigenvalues --- 0.45684 0.46164 0.46652 0.46940 0.47130 Eigenvalues --- 0.47231 0.48033 0.49329 0.49508 0.51118 Eigenvalues --- 0.51531 0.53004 0.53522 0.54839 0.59539 Eigenvalues --- 0.62567 0.63914 1.25518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.50819111D-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: 0.46251 0.53749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 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-0.00000 -0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 -0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 -0.00001 0.00000 -0.00001 0.01176 D103 0.00401 0.00000 -0.00000 -0.00000 -0.00000 0.00400 D104 -3.13079 -0.00000 -0.00001 0.00000 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 -0.00000 0.00000 3.13288 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D113 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 -0.00000 0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 -0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 -0.00000 0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00275 0.00000 0.00000 -0.00000 0.00000 -0.00275 D121 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.261232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801146 2.573668 2 9 0 -3.571808 -1.088433 1.762075 3 9 0 -7.055756 -1.114354 -1.388147 4 8 0 -0.881493 0.248943 -1.298831 5 7 0 -2.097698 2.061158 0.693430 6 7 0 1.545451 -1.031312 0.247031 7 7 0 -1.780922 2.763222 -0.430093 8 7 0 -3.429271 3.811262 0.714025 9 7 0 8.644192 1.043171 -1.642080 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252274 12 6 0 -1.417775 0.807715 0.993751 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813845 -2.555116 -0.943454 15 6 0 0.473757 -1.417738 0.869464 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549058 -0.283560 -1.777166 18 6 0 2.657255 -1.002420 1.071296 19 6 0 -5.327664 -1.107732 0.209039 20 6 0 -4.888879 -0.495670 -2.100925 21 6 0 -3.082339 2.703242 1.354398 22 6 0 2.414601 -1.387439 2.368537 23 6 0 -5.757330 -0.904317 -1.097021 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610171 3.797927 -0.369603 26 6 0 5.138492 -0.616815 1.258702 27 6 0 4.007940 -0.103730 -0.816657 28 6 0 6.344640 -0.202529 0.711596 29 6 0 5.210079 0.312412 -1.373794 30 6 0 6.390329 0.267278 -0.612927 31 6 0 7.633470 0.695268 -1.181394 32 1 0 -1.542248 -2.027668 1.017399 33 1 0 -0.355616 1.018410 1.134292 34 1 0 -1.835898 0.425656 1.924258 35 1 0 -0.157222 -2.147934 -1.712956 36 1 0 -1.803880 -2.721143 -1.375108 37 1 0 -0.415026 -3.519413 -0.617072 38 1 0 -1.049491 1.210159 -1.366280 39 1 0 -2.849503 0.027232 -2.543516 40 1 0 -6.008121 -1.427822 0.988358 41 1 0 -5.258937 -0.349813 -3.109120 42 1 0 -3.501926 2.336901 2.280669 43 1 0 3.102666 -1.446907 3.198620 44 1 0 -2.616100 4.564912 -1.131408 45 1 0 5.127379 -0.983363 2.279608 46 1 0 3.094387 -0.069985 -1.398049 47 1 0 7.254718 -0.241938 1.300127 48 1 0 5.242805 0.674030 -2.395820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154887 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799497 7 N 6.022558 4.779971 6.616444 2.808074 1.362184 8 N 7.241515 5.012558 6.467783 4.820050 2.199176 9 N 9.388878 12.859342 15.849535 9.564899 11.039886 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742961 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421448 2.827298 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020177 4.439160 5.669027 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039659 3.844812 6.154968 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195340 5.921118 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643282 11.181129 5.223400 6.599260 25 C 7.163515 5.417132 6.703071 4.055501 2.099770 26 C 4.730119 8.737571 12.488116 6.597782 7.736505 27 C 4.997736 8.066727 11.124447 4.925792 6.651760 28 C 6.107512 10.011208 13.594519 7.514162 8.740576 29 C 6.318623 9.429612 12.348545 6.092363 7.793274 30 C 6.798876 10.330671 13.539094 7.304121 8.773321 31 C 8.227312 11.721939 14.801717 8.527461 10.003811 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353846 3.895741 7.470158 2.605516 2.077627 34 H 3.475205 2.309145 6.371073 3.366068 2.063576 35 H 4.395668 4.985758 6.983091 2.537930 5.222317 36 H 4.792828 3.953888 5.492189 3.110953 5.218773 37 H 3.807225 4.640612 7.104798 3.857835 5.974242 38 H 5.275996 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896138 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941739 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243116 6.754723 44 H 8.099238 6.422299 7.213218 4.654512 3.141266 45 H 4.460954 8.715202 12.723928 7.101432 7.999175 46 H 4.925315 7.447267 10.203735 3.989885 5.989474 47 H 6.807331 10.869389 14.586898 8.555318 9.650907 48 H 7.140770 9.904129 12.468694 6.236274 8.083970 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635342 12.608809 0.000000 10 C 3.240264 3.009955 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566555 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474083 4.457982 11.854984 1.542537 14 C 3.050493 5.429872 7.079440 10.143481 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733542 12.950511 2.585603 17 C 5.532678 3.771444 4.794575 12.265961 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467457 19 C 6.873645 5.288871 5.296735 14.257131 3.879799 20 C 6.870255 4.803275 5.348277 13.628007 3.857593 21 C 6.048934 2.209455 1.325951 12.216638 3.628888 22 C 2.320137 6.531671 7.994669 7.797482 4.856443 23 C 7.426521 5.450455 5.562052 14.542821 4.347263 24 C 2.461847 6.697408 8.586080 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656267 4.163058 26 C 3.755693 7.883843 9.659768 4.843554 6.864717 27 C 2.838256 6.471458 8.542966 4.846807 5.615131 28 C 4.892333 8.724901 10.565976 3.518451 7.959423 29 C 4.226366 7.468008 9.551927 3.521238 6.906410 30 C 5.089077 8.545906 10.523553 2.596356 7.985698 31 C 6.487330 9.668075 11.648445 1.163970 9.303088 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933027 2.742840 4.174207 9.418354 2.165306 34 H 4.045907 3.318163 3.932662 11.087488 2.198709 35 H 2.826215 5.329315 7.218626 9.362321 2.845344 36 H 4.087160 5.565236 7.048311 11.108714 2.785481 37 H 3.283411 6.432118 8.037182 10.194962 3.518417 38 H 3.789550 1.955363 4.093502 9.699044 1.947386 39 H 5.312559 3.618573 5.026589 11.573666 2.720136 40 H 7.600213 6.119319 5.845830 15.090238 4.741281 41 H 7.617604 5.381892 5.939584 14.049541 4.727916 42 H 6.399730 3.239110 2.152532 12.829258 4.032850 43 H 3.362963 7.398797 8.745728 7.767971 5.879041 44 H 7.108890 2.106050 2.152872 11.809217 5.000804 45 H 4.118723 8.312882 9.932560 5.643974 7.164557 46 H 2.455533 5.721245 7.879280 5.665598 4.826105 47 H 5.858998 9.678194 11.442009 3.498388 8.941531 48 H 4.854203 7.586933 9.732331 3.503401 7.224492 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710303 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563966 7.076571 5.360066 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194404 6.714471 8.378524 6.636025 4.748973 27 C 5.233978 5.791951 7.081819 5.410636 4.130384 28 C 7.386266 7.832962 9.479926 7.714775 5.997410 29 C 6.598500 7.055426 8.351330 6.685474 5.518911 30 C 7.568435 7.989992 9.476289 7.744370 6.327921 31 C 8.945428 9.309615 10.775920 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895030 2.132920 3.656860 4.977994 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645316 5.738287 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968837 5.511729 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384031 6.906550 8.651701 6.939501 4.881945 46 H 4.577294 5.181763 6.231810 4.653688 3.718301 47 H 8.327266 8.741154 10.466009 8.688277 6.895608 48 H 7.057960 7.474650 8.593898 7.015680 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352644 6.837764 4.569119 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216260 25 C 4.952645 4.418290 7.270852 5.637826 5.159939 26 C 9.160856 9.208750 2.518006 10.530110 10.575913 27 C 8.135041 7.619917 2.489249 9.445294 8.997574 28 C 10.354925 10.202242 3.790253 11.718133 11.583960 29 C 9.456143 8.788650 3.771493 10.750172 10.157296 30 C 10.496201 10.022489 4.287725 11.826988 11.402488 31 C 11.842532 11.241084 5.720094 13.159602 12.612418 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628376 5.486150 5.771442 34 H 2.902042 4.139859 4.791176 4.181588 5.135331 35 H 4.588928 3.870990 4.121352 5.613338 5.026835 36 H 3.402005 3.024749 5.370346 4.186846 3.872565 37 H 4.571191 4.651743 4.315640 5.534680 5.600017 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830638 7.109792 4.414800 5.398654 43 H 7.612516 8.387923 2.218439 8.951151 9.636121 44 H 5.844301 4.979467 7.978430 6.428706 5.631605 45 H 9.289293 9.603525 2.749890 10.658830 10.943141 46 H 7.369383 6.657680 2.675478 8.636585 8.025446 47 H 11.288152 11.233567 4.665551 12.659242 12.613424 48 H 9.790289 8.865470 4.638583 11.031536 10.203243 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804310 2.546449 9.844818 0.000000 25 C 2.096058 7.722290 5.704809 7.931759 0.000000 26 C 8.866454 3.040589 11.151280 1.406465 9.065490 27 C 7.928722 3.785776 9.802043 1.406135 7.695595 28 C 9.885577 4.426587 12.256479 2.431518 9.867182 29 C 9.051149 4.970838 11.038165 2.431243 8.620529 30 C 9.976760 5.237712 12.213623 2.813532 9.671281 31 C 11.193336 6.646523 13.486264 4.245916 10.733950 32 H 4.986679 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871120 6.152573 4.633062 3.882066 34 H 2.658149 4.642353 5.125873 6.040116 4.151326 35 H 6.441963 4.883770 5.769504 4.927684 6.570756 36 H 6.205532 5.795621 4.359812 6.424045 6.645256 37 H 7.051432 4.633138 5.967352 5.385284 7.643518 38 H 3.709967 5.718068 5.167906 5.629198 3.182080 39 H 4.733813 7.337598 3.378697 7.476989 4.359051 40 H 5.075419 8.535149 2.164661 10.006483 6.379544 41 H 5.829384 9.484966 2.145790 9.896384 5.632465 42 H 1.080850 6.991688 5.196261 8.194222 3.154959 43 H 7.673278 1.079819 9.861363 2.953570 8.536804 44 H 3.140449 8.543303 6.307216 8.497095 1.081039 45 H 9.046908 2.744149 11.396700 2.166607 9.473581 46 H 7.308810 4.047834 8.896046 2.148702 6.968531 47 H 10.748571 5.087279 13.247583 3.414328 10.790020 48 H 9.353602 5.911640 11.188433 3.414062 8.691002 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417274 33 H 5.733643 4.909788 6.823693 6.145395 7.008904 34 H 7.083208 6.476365 8.293755 7.780473 8.610064 35 H 6.262561 4.725537 7.206751 5.914072 7.064965 36 H 7.717622 6.398435 8.780440 7.641863 8.755377 37 H 6.541038 5.591901 7.645925 6.848161 7.787933 38 H 6.965594 5.254141 7.809381 6.323624 7.537074 39 H 8.870159 7.072745 9.756065 8.149014 9.442419 40 H 11.179347 10.263176 12.416467 11.595524 12.615825 41 H 11.280766 9.549395 12.217305 10.632506 11.929676 42 H 9.188344 8.482228 10.289098 9.661919 10.512513 43 H 2.932051 4.329676 4.271319 5.333232 5.317429 44 H 9.627908 8.110067 10.316007 8.910195 9.992709 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271140 0.000000 34 H 9.969288 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102762 2.483430 4.864427 4.903142 1.774367 38 H 8.700179 4.050710 2.602132 3.472969 3.491865 39 H 10.592184 4.314122 4.552821 4.598602 3.559432 40 H 13.975276 4.506072 6.160858 4.660336 6.484495 41 H 13.077556 5.801477 6.627303 6.136239 5.586592 42 H 11.776157 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722177 5.433223 5.936488 44 H 10.955835 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867872 5.948283 7.113286 6.724864 46 H 4.608234 5.582589 4.415866 5.965827 3.871693 47 H 2.679506 8.980834 7.715773 9.136439 8.224861 48 H 2.681522 8.061401 6.627413 8.296554 6.131075 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993425 6.183435 6.090260 4.956631 0.000000 41 H 4.535133 6.302391 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703639 43 H 6.827654 5.588287 6.718536 8.400806 9.375077 44 H 7.335236 8.394377 3.709959 4.758053 7.205003 45 H 8.026156 6.748375 7.500517 9.376272 11.218923 46 H 5.569756 4.982415 4.337223 6.054038 9.507593 47 H 9.765323 8.558181 8.841844 10.813941 13.319400 48 H 7.888271 7.263605 6.398467 8.119459 11.935401 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666842 0.000000 44 H 5.920342 4.170250 9.359241 0.000000 45 H 11.718162 9.246029 2.271325 10.118292 0.000000 46 H 8.531359 7.927005 4.798474 7.359553 4.300287 47 H 13.268182 11.104830 4.721839 11.245052 2.456556 48 H 10.575615 10.055098 6.354237 8.860027 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565096971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3163 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000248 -0.000000747 -0.000000662 2 9 0.000000120 -0.000000851 -0.000000219 3 9 -0.000000011 -0.000000100 -0.000000130 4 8 -0.000000083 0.000000384 0.000000150 5 7 -0.000000117 -0.000000377 0.000000711 6 7 0.000000064 0.000000056 -0.000000401 7 7 -0.000000276 -0.000000048 0.000001098 8 7 -0.000000334 -0.000000420 0.000001368 9 7 -0.000000162 0.000001193 0.000000122 10 6 -0.000000021 -0.000000067 0.000000012 11 6 0.000000133 -0.000000129 -0.000000436 12 6 -0.000000044 -0.000000404 0.000000351 13 6 -0.000000042 -0.000000092 -0.000000074 14 6 0.000000151 0.000000237 -0.000000776 15 6 0.000000007 -0.000000306 -0.000000375 16 6 0.000000150 -0.000000435 -0.000000200 17 6 0.000000012 0.000000296 0.000000130 18 6 0.000000228 -0.000000158 -0.000000246 19 6 0.000000102 -0.000000489 -0.000000110 20 6 0.000000018 0.000000324 -0.000000010 21 6 -0.000000088 -0.000000769 0.000000990 22 6 0.000000141 -0.000000593 -0.000000515 23 6 0.000000020 -0.000000083 -0.000000109 24 6 -0.000000003 0.000000146 -0.000000333 25 6 -0.000000281 -0.000000089 0.000001311 26 6 0.000000018 -0.000000045 -0.000000298 27 6 -0.000000021 0.000000573 -0.000000094 28 6 0.000000052 0.000000208 -0.000000104 29 6 -0.000000222 0.000000847 -0.000000072 30 6 -0.000000120 0.000000680 -0.000000081 31 6 0.000000136 0.000001050 -0.000000070 32 1 0.000000199 -0.000000442 -0.000000600 33 1 -0.000000076 -0.000000403 0.000000375 34 1 0.000000031 -0.000000760 0.000000206 35 1 0.000000108 0.000000546 -0.000000672 36 1 0.000000172 0.000000309 -0.000000801 37 1 0.000000247 0.000000163 -0.000001107 38 1 -0.000000131 0.000000336 0.000000448 39 1 -0.000000106 0.000000602 0.000000137 40 1 0.000000117 -0.000000790 -0.000000247 41 1 -0.000000085 0.000000606 0.000000070 42 1 -0.000000134 -0.000001013 0.000000916 43 1 0.000000192 -0.000000803 -0.000000556 44 1 -0.000000401 0.000000180 0.000001596 45 1 0.000000147 -0.000000363 -0.000000438 46 1 -0.000000036 0.000000708 -0.000000081 47 1 0.000000093 0.000000124 -0.000000257 48 1 -0.000000116 0.000001206 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001596 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000032 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 86 DE= 2.32D-11 DEPred=-1.26D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00100 0.00242 0.00296 0.00455 0.00584 Eigenvalues --- 0.00699 0.00957 0.01222 0.01420 0.01454 Eigenvalues --- 0.01748 0.01845 0.01933 0.02000 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02187 0.02194 Eigenvalues --- 0.02204 0.02228 0.02233 0.02258 0.02388 Eigenvalues --- 0.02444 0.02627 0.02723 0.02874 0.03815 Eigenvalues --- 0.04744 0.04883 0.05191 0.05529 0.05608 Eigenvalues --- 0.05621 0.05823 0.05975 0.06405 0.07200 Eigenvalues --- 0.07833 0.08084 0.08276 0.09430 0.12313 Eigenvalues --- 0.14029 0.15168 0.15383 0.15966 0.15994 Eigenvalues --- 0.16001 0.16005 0.16007 0.16009 0.16014 Eigenvalues --- 0.16018 0.16107 0.16116 0.16446 0.17371 Eigenvalues --- 0.18057 0.18724 0.20215 0.21079 0.21961 Eigenvalues --- 0.22436 0.22722 0.23081 0.23985 0.24114 Eigenvalues --- 0.24184 0.24459 0.24834 0.24964 0.25044 Eigenvalues --- 0.25176 0.25712 0.25763 0.26096 0.26507 Eigenvalues --- 0.27101 0.27327 0.28205 0.29189 0.30830 Eigenvalues --- 0.31730 0.31945 0.33268 0.34255 0.34434 Eigenvalues --- 0.34538 0.34659 0.34715 0.34854 0.35198 Eigenvalues --- 0.35290 0.35436 0.35508 0.35540 0.35570 Eigenvalues --- 0.35642 0.35700 0.35751 0.36006 0.36150 Eigenvalues --- 0.36176 0.40514 0.41015 0.41726 0.41989 Eigenvalues --- 0.42346 0.42858 0.43989 0.44554 0.45441 Eigenvalues --- 0.45719 0.46148 0.46659 0.46921 0.47138 Eigenvalues --- 0.47231 0.48009 0.49353 0.49558 0.51046 Eigenvalues --- 0.51537 0.52968 0.53617 0.54842 0.59571 Eigenvalues --- 0.62545 0.63963 1.25588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.16248041D-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: 0.63094 0.36906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 -0.00000 0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 -0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 -0.00000 0.00000 2.45321 R11 2.61599 0.00000 -0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 -0.00000 0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 -0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 -0.00000 0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 0.00000 2.06065 R27 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R28 2.06616 0.00000 -0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 -0.00000 0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 0.00000 2.63543 R31 2.04690 -0.00000 -0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 -0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 -0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 -0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 -0.00000 0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 -0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 -0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 -0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 -0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 -0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 -0.00000 0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 0.00000 2.09993 A4 1.90567 -0.00000 -0.00000 0.00000 -0.00000 1.90567 A5 2.27730 0.00000 -0.00000 0.00000 -0.00000 2.27730 A6 1.96464 0.00000 -0.00000 0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 -0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 0.00000 -0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 -0.00000 0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 -0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 -0.00000 0.00000 1.94298 A16 1.97727 0.00000 -0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 -0.00000 0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 -0.00000 0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 0.00000 1.87042 A21 1.95483 -0.00000 -0.00000 0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 -0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 -0.00000 0.00000 1.87405 A24 1.89339 0.00000 -0.00000 0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 -0.00000 0.00000 1.94172 A26 1.90827 -0.00000 -0.00000 0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 -0.00000 0.00000 0.00000 2.02741 A30 1.92375 0.00000 0.00000 -0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 0.00000 1.90027 A34 1.89688 -0.00000 -0.00000 0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 0.00000 2.10745 A38 2.19657 0.00000 -0.00000 0.00000 -0.00000 2.19657 A39 2.08102 0.00000 -0.00000 0.00000 -0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 -0.00000 0.00000 2.13301 A43 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 A44 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 -0.00000 0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 -0.00000 0.00000 2.11232 A50 2.12378 0.00000 -0.00000 0.00000 -0.00000 2.12378 A51 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 -0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 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 0.000055 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.670784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801145 2.573670 2 9 0 -3.571809 -1.088429 1.762076 3 9 0 -7.055755 -1.114356 -1.388147 4 8 0 -0.881492 0.248941 -1.298831 5 7 0 -2.097697 2.061159 0.693427 6 7 0 1.545450 -1.031312 0.247033 7 7 0 -1.780922 2.763222 -0.430097 8 7 0 -3.429271 3.811262 0.714020 9 7 0 8.644191 1.043175 -1.642079 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252276 12 6 0 -1.417775 0.807716 0.993749 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813845 -2.555118 -0.943451 15 6 0 0.473756 -1.417738 0.869466 16 6 0 -3.985248 -0.883652 0.479318 17 6 0 -3.549057 -0.283563 -1.777166 18 6 0 2.657255 -1.002420 1.071297 19 6 0 -5.327664 -1.107731 0.209041 20 6 0 -4.888878 -0.495674 -2.100925 21 6 0 -3.082339 2.703244 1.354394 22 6 0 2.414601 -1.387438 2.368538 23 6 0 -5.757330 -0.904318 -1.097020 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610171 3.797926 -0.369609 26 6 0 5.138495 -0.616830 1.258697 27 6 0 4.007937 -0.103715 -0.816651 28 6 0 6.344642 -0.202543 0.711591 29 6 0 5.210075 0.312428 -1.373788 30 6 0 6.390328 0.267280 -0.612927 31 6 0 7.633469 0.695270 -1.181393 32 1 0 -1.542248 -2.027667 1.017401 33 1 0 -0.355615 1.018412 1.134290 34 1 0 -1.835898 0.425659 1.924257 35 1 0 -0.157222 -2.147937 -1.712953 36 1 0 -1.803880 -2.721145 -1.375104 37 1 0 -0.415027 -3.519414 -0.617067 38 1 0 -1.049491 1.210157 -1.366282 39 1 0 -2.849502 0.027227 -2.543517 40 1 0 -6.008121 -1.427820 0.988360 41 1 0 -5.258936 -0.349818 -3.109121 42 1 0 -3.501925 2.336904 2.280666 43 1 0 3.102667 -1.446905 3.198622 44 1 0 -2.616100 4.564909 -1.131415 45 1 0 5.127384 -0.983392 2.279598 46 1 0 3.094382 -0.069959 -1.398039 47 1 0 7.254723 -0.241964 1.300118 48 1 0 5.242799 0.674059 -2.395810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154889 3.637984 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755652 3.149412 4.799497 7 N 6.022559 4.779970 6.616444 2.808074 1.362184 8 N 7.241516 5.012556 6.467782 4.820050 2.199176 9 N 9.388878 12.859341 15.849534 9.564898 11.039884 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392176 2.404639 3.867677 12 C 3.742962 2.970784 6.415186 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267839 10.020177 4.439160 5.669027 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039660 3.844811 6.154968 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195341 5.921119 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643282 11.181129 5.223399 6.599259 25 C 7.163517 5.417130 6.703071 4.055501 2.099770 26 C 4.730119 8.737573 12.488117 6.597784 7.736513 27 C 4.997735 8.066724 11.124445 4.925787 6.651750 28 C 6.107512 10.011209 13.594519 7.514164 8.740582 29 C 6.318623 9.429609 12.348543 6.092359 7.793264 30 C 6.798876 10.330670 13.539093 7.304120 8.773319 31 C 8.227312 11.721939 14.801716 8.527460 10.003809 32 H 2.781434 2.357079 6.084370 3.314283 4.139080 33 H 3.353847 3.895741 7.470158 2.605516 2.077627 34 H 3.475206 2.309145 6.371073 3.366068 2.063575 35 H 4.395667 4.985759 6.983090 2.537930 5.222317 36 H 4.792828 3.953889 5.492189 3.110953 5.218773 37 H 3.807224 4.640613 7.104797 3.857835 5.974242 38 H 5.275997 4.629493 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896138 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501419 42 H 5.941740 3.465072 6.164502 4.902964 2.137105 43 H 2.458085 6.836724 11.150900 6.243116 6.754724 44 H 8.099240 6.422298 7.213217 4.654512 3.141266 45 H 4.460954 8.715206 12.723930 7.101436 7.999189 46 H 4.925314 7.447262 10.203732 3.989876 5.989455 47 H 6.807331 10.869392 14.586899 8.555321 9.650917 48 H 7.140769 9.904125 12.468691 6.236268 8.083954 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635339 12.608806 0.000000 10 C 3.240263 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566555 2.446062 3.625694 10.404143 1.555421 13 C 4.692807 3.474082 4.457981 11.854984 1.542536 14 C 3.050493 5.429871 7.079439 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357267 4.733541 12.950510 2.585603 17 C 5.532677 3.771445 4.794575 12.265960 2.559821 18 C 1.384325 6.010961 7.768203 6.884059 4.467457 19 C 6.873645 5.288870 5.296734 14.257131 3.879799 20 C 6.870254 4.803275 5.348277 13.628006 3.857593 21 C 6.048933 2.209455 1.325951 12.216635 3.628888 22 C 2.320137 6.531673 7.994671 7.797481 4.856443 23 C 7.426521 5.450454 5.562052 14.542820 4.347263 24 C 2.461847 6.697408 8.586081 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656264 4.163058 26 C 3.755693 7.883851 9.659777 4.843555 6.864719 27 C 2.838256 6.471448 8.542954 4.846807 5.615127 28 C 4.892332 8.724907 10.565984 3.518451 7.959425 29 C 4.226366 7.467997 9.551915 3.521239 6.906406 30 C 5.089077 8.545904 10.523551 2.596356 7.985697 31 C 6.487331 9.668073 11.648443 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933026 2.742840 4.174207 9.418351 2.165306 34 H 4.045907 3.318163 3.932661 11.087485 2.198709 35 H 2.826215 5.329315 7.218626 9.362323 2.845344 36 H 4.087160 5.565236 7.048311 11.108716 2.785481 37 H 3.283411 6.432118 8.037181 10.194964 3.518417 38 H 3.789550 1.955363 4.093502 9.699042 1.947386 39 H 5.312559 3.618573 5.026589 11.573665 2.720136 40 H 7.600212 6.119319 5.845829 15.090238 4.741281 41 H 7.617603 5.381892 5.939585 14.049540 4.727916 42 H 6.399730 3.239110 2.152532 12.829255 4.032850 43 H 3.362963 7.398798 8.745730 7.767971 5.879041 44 H 7.108890 2.106050 2.152872 11.809214 5.000803 45 H 4.118722 8.312897 9.932578 5.643975 7.164561 46 H 2.455534 5.721224 7.879259 5.665598 4.826097 47 H 5.858997 9.678206 11.442023 3.498389 8.941534 48 H 4.854204 7.586915 9.732312 3.503402 7.224487 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457999 4.424019 2.457947 4.878292 5.847115 20 C 4.761919 4.829533 2.447150 4.710302 6.199296 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563966 7.076571 5.360066 3.595841 25 C 5.686742 3.495985 4.290462 6.627009 6.184583 26 C 6.194403 6.714477 8.378526 6.636020 4.748972 27 C 5.233979 5.791943 7.081816 5.410641 4.130385 28 C 7.386265 7.832966 9.479927 7.714772 5.997410 29 C 6.598500 7.055419 8.351327 6.685479 5.518911 30 C 7.568435 7.989990 9.476288 7.744371 6.327921 31 C 8.945428 9.309614 10.775919 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656859 4.977994 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968837 5.511730 7.240145 5.807234 3.512405 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384029 6.906561 8.651704 6.939494 4.881944 46 H 4.577295 5.181749 6.231805 4.653698 3.718301 47 H 8.327266 8.741161 10.466012 8.688272 6.895608 48 H 7.057961 7.474638 8.593893 7.015687 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800897 4.352644 6.837764 4.569119 5.043400 22 C 6.691863 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216259 25 C 4.952644 4.418290 7.270853 5.637825 5.159939 26 C 9.160858 9.208751 2.518006 10.530112 10.575914 27 C 8.135038 7.619914 2.489249 9.445292 8.997572 28 C 10.354926 10.202243 3.790253 11.718134 11.583961 29 C 9.456140 8.788647 3.771493 10.750170 10.157293 30 C 10.496201 10.022488 4.287725 11.826987 11.402488 31 C 11.842532 11.241083 5.720094 13.159601 12.612417 32 H 2.750737 3.857303 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628376 5.486150 5.771442 34 H 2.902042 4.139860 4.791176 4.181589 5.135332 35 H 4.588928 3.870989 4.121351 5.613338 5.026834 36 H 3.402005 3.024748 5.370346 4.186846 3.872564 37 H 4.571191 4.651742 4.315640 5.534680 5.600017 38 H 4.050795 2.940724 4.957545 5.114392 4.265026 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721616 4.830638 7.109792 4.414800 5.398655 43 H 7.612517 8.387923 2.218439 8.951152 9.636121 44 H 5.844300 4.979467 7.978431 6.428705 5.631605 45 H 9.289296 9.603527 2.749890 10.658832 10.943142 46 H 7.369378 6.657676 2.675478 8.636581 8.025442 47 H 11.288154 11.233569 4.665551 12.659244 12.613425 48 H 9.790285 8.865467 4.638583 11.031533 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804310 2.546449 9.844817 0.000000 25 C 2.096058 7.722292 5.704809 7.931759 0.000000 26 C 8.866463 3.040589 11.151280 1.406465 9.065499 27 C 7.928711 3.785775 9.802041 1.406135 7.695583 28 C 9.885584 4.426587 12.256480 2.431518 9.867189 29 C 9.051138 4.970838 11.038163 2.431243 8.620517 30 C 9.976758 5.237712 12.213623 2.813532 9.671280 31 C 11.193334 6.646523 13.486263 4.245917 10.733948 32 H 4.986678 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871121 6.152573 4.633061 3.882066 34 H 2.658149 4.642353 5.125874 6.040115 4.151326 35 H 6.441963 4.883769 5.769503 4.927684 6.570755 36 H 6.205531 5.795620 4.359812 6.424045 6.645256 37 H 7.051432 4.633137 5.967352 5.385284 7.643518 38 H 3.709967 5.718069 5.167906 5.629198 3.182080 39 H 4.733813 7.337598 3.378697 7.476988 4.359052 40 H 5.075418 8.535149 2.164661 10.006483 6.379543 41 H 5.829385 9.484965 2.145790 9.896383 5.632465 42 H 1.080850 6.991690 5.196261 8.194221 3.154959 43 H 7.673279 1.079819 9.861363 2.953570 8.536805 44 H 3.140449 8.543305 6.307215 8.497096 1.081039 45 H 9.046924 2.744149 11.396701 2.166607 9.473598 46 H 7.308790 4.047833 8.896042 2.148702 6.968510 47 H 10.748583 5.087279 13.247585 3.414328 10.790034 48 H 9.353585 5.911640 11.188430 3.414062 8.690983 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101089 7.535761 8.417275 33 H 5.733650 4.909778 6.823698 6.145386 7.008902 34 H 7.083213 6.476358 8.293759 7.780466 8.610062 35 H 6.262556 4.725542 7.206747 5.914077 7.064966 36 H 7.717618 6.398439 8.780437 7.641867 8.755378 37 H 6.541031 5.591908 7.645920 6.848168 7.787934 38 H 6.965599 5.254135 7.809384 6.323618 7.537073 39 H 8.870160 7.072742 9.756065 8.149011 9.442418 40 H 11.179349 10.263174 12.416468 11.595522 12.615824 41 H 11.280767 9.549393 12.217305 10.632504 11.929675 42 H 9.188352 8.482217 10.289105 9.661908 10.512511 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627918 8.110055 10.316015 8.910183 9.992707 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271140 0.000000 34 H 9.969286 2.632000 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102764 2.483430 4.864427 4.903142 1.774367 38 H 8.700178 4.050710 2.602132 3.472970 3.491865 39 H 10.592183 4.314121 4.552821 4.598602 3.559431 40 H 13.975276 4.506072 6.160858 4.660336 6.484496 41 H 13.077555 5.801476 6.627303 6.136240 5.586591 42 H 11.776154 4.948297 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722178 5.433224 5.936488 44 H 10.955833 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867870 5.948296 7.113296 6.724856 46 H 4.608234 5.582590 4.415848 5.965814 3.871704 47 H 2.679506 8.980833 7.715782 9.136446 8.224856 48 H 2.681522 8.061402 6.627400 8.296543 6.131083 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164185 4.713443 2.454637 0.000000 40 H 4.993426 6.183435 6.090260 4.956631 0.000000 41 H 4.535131 6.302390 4.815645 2.503486 4.302640 42 H 6.467756 7.226497 4.536983 5.388228 4.703639 43 H 6.827654 5.588286 6.718537 8.400806 9.375078 44 H 7.335236 8.394377 3.709959 4.758053 7.205002 45 H 8.026148 6.748362 7.500526 9.376273 11.218926 46 H 5.569765 4.982430 4.337210 6.054033 9.507589 47 H 9.765318 8.558173 8.841850 10.813942 13.319402 48 H 7.888278 7.263617 6.398457 8.119455 11.935397 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666843 0.000000 44 H 5.920342 4.170250 9.359243 0.000000 45 H 11.718163 9.246044 2.271327 10.118310 0.000000 46 H 8.531356 7.926986 4.798472 7.359531 4.300287 47 H 13.268183 11.104841 4.721840 11.245067 2.456556 48 H 10.575612 10.055082 6.354236 8.860006 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565618265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1627 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1643 1445. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000174 -0.000000817 -0.000000506 2 9 0.000000133 -0.000000856 -0.000000204 3 9 0.000000068 -0.000000085 -0.000000116 4 8 -0.000000062 0.000000336 0.000000122 5 7 -0.000000176 -0.000000396 0.000000787 6 7 0.000000099 0.000000036 -0.000000292 7 7 -0.000000208 0.000000041 0.000000923 8 7 -0.000000252 -0.000000542 0.000001379 9 7 -0.000000141 0.000001200 0.000000116 10 6 0.000000049 -0.000000070 0.000000001 11 6 0.000000100 -0.000000145 -0.000000457 12 6 -0.000000014 -0.000000454 0.000000329 13 6 0.000000049 -0.000000078 0.000000001 14 6 0.000000166 0.000000231 -0.000000783 15 6 0.000000237 -0.000000202 -0.000000524 16 6 0.000000023 -0.000000482 -0.000000101 17 6 -0.000000082 0.000000312 -0.000000022 18 6 0.000000031 -0.000000134 -0.000000451 19 6 0.000000056 -0.000000473 -0.000000220 20 6 -0.000000068 0.000000298 0.000000034 21 6 -0.000000209 -0.000000625 0.000001021 22 6 0.000000179 -0.000000585 -0.000000515 23 6 0.000000047 -0.000000087 -0.000000068 24 6 0.000000073 0.000000126 -0.000000238 25 6 -0.000000321 -0.000000083 0.000001373 26 6 0.000000102 0.000000004 -0.000000361 27 6 -0.000000035 0.000000570 -0.000000125 28 6 0.000000003 0.000000267 -0.000000270 29 6 -0.000000014 0.000000848 0.000000001 30 6 -0.000000032 0.000000683 -0.000000044 31 6 -0.000000156 0.000000952 0.000000050 32 1 0.000000166 -0.000000454 -0.000000568 33 1 -0.000000046 -0.000000398 0.000000374 34 1 0.000000003 -0.000000781 0.000000238 35 1 0.000000108 0.000000553 -0.000000663 36 1 0.000000151 0.000000307 -0.000000807 37 1 0.000000244 0.000000166 -0.000001102 38 1 -0.000000144 0.000000381 0.000000470 39 1 -0.000000068 0.000000617 0.000000120 40 1 0.000000147 -0.000000783 -0.000000258 41 1 -0.000000068 0.000000610 0.000000082 42 1 -0.000000119 -0.000001016 0.000000897 43 1 0.000000210 -0.000000811 -0.000000520 44 1 -0.000000391 0.000000156 0.000001607 45 1 0.000000132 -0.000000339 -0.000000441 46 1 -0.000000042 0.000000684 -0.000000085 47 1 0.000000032 0.000000143 -0.000000273 48 1 -0.000000133 0.000001175 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001607 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000019 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 87 DE= 4.55D-12 DEPred=-3.67D-12 R=-1.24D+00 Trust test=-1.24D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00241 0.00307 0.00469 0.00576 Eigenvalues --- 0.00700 0.00956 0.01211 0.01419 0.01455 Eigenvalues --- 0.01748 0.01843 0.01931 0.02000 0.02018 Eigenvalues --- 0.02082 0.02091 0.02111 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02188 0.02194 Eigenvalues --- 0.02204 0.02228 0.02233 0.02258 0.02381 Eigenvalues --- 0.02444 0.02622 0.02712 0.02879 0.03815 Eigenvalues --- 0.04744 0.04870 0.05192 0.05529 0.05608 Eigenvalues --- 0.05622 0.05824 0.05948 0.06409 0.07176 Eigenvalues --- 0.07816 0.08085 0.08283 0.09420 0.12298 Eigenvalues --- 0.13942 0.15094 0.15334 0.15961 0.15993 Eigenvalues --- 0.16001 0.16005 0.16007 0.16010 0.16013 Eigenvalues --- 0.16017 0.16102 0.16116 0.16444 0.17378 Eigenvalues --- 0.18074 0.18708 0.19998 0.20785 0.21960 Eigenvalues --- 0.22430 0.22718 0.23062 0.23952 0.24110 Eigenvalues --- 0.24158 0.24461 0.24813 0.24929 0.25020 Eigenvalues --- 0.25166 0.25713 0.25770 0.26087 0.26523 Eigenvalues --- 0.27110 0.27358 0.28153 0.29150 0.30815 Eigenvalues --- 0.31714 0.31956 0.33102 0.34274 0.34431 Eigenvalues --- 0.34539 0.34659 0.34716 0.34844 0.35196 Eigenvalues --- 0.35291 0.35436 0.35503 0.35535 0.35561 Eigenvalues --- 0.35642 0.35716 0.35752 0.36003 0.36136 Eigenvalues --- 0.36161 0.40384 0.40986 0.41647 0.41974 Eigenvalues --- 0.42385 0.42869 0.44050 0.44477 0.45453 Eigenvalues --- 0.45710 0.46171 0.46657 0.46993 0.47136 Eigenvalues --- 0.47254 0.48021 0.49342 0.49548 0.51099 Eigenvalues --- 0.51534 0.53001 0.53542 0.54849 0.59552 Eigenvalues --- 0.62580 0.63922 1.25520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.40997378D-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= 9.85471671D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 -0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 -0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 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1.12696 D48 -3.09135 0.00000 0.00000 -0.00000 -0.00000 -3.09135 D49 0.05740 -0.00000 0.00000 -0.00000 -0.00000 0.05740 D50 1.13564 -0.00000 0.00000 -0.00000 -0.00000 1.13564 D51 -1.99880 -0.00000 0.00000 -0.00000 -0.00000 -1.99880 D52 -0.97974 0.00000 0.00000 -0.00000 -0.00000 -0.97974 D53 2.16900 0.00000 0.00000 -0.00000 -0.00000 2.16900 D54 1.12591 -0.00000 0.00000 0.00000 0.00000 1.12591 D55 -0.97779 -0.00000 0.00000 0.00000 0.00000 -0.97778 D56 -3.06642 -0.00000 0.00000 0.00000 0.00000 -3.06642 D57 -1.07871 0.00000 0.00000 -0.00000 -0.00000 -1.07871 D58 3.10078 0.00000 0.00000 0.00000 0.00000 3.10078 D59 1.01215 0.00000 0.00000 0.00000 0.00000 1.01215 D60 -3.12148 -0.00000 0.00000 0.00000 0.00000 -3.12148 D61 1.05801 -0.00000 0.00000 0.00000 0.00000 1.05801 D62 -1.03062 -0.00000 0.00000 0.00000 0.00000 -1.03062 D63 1.96625 -0.00000 0.00000 0.00000 0.00000 1.96625 D64 -1.21101 -0.00000 0.00000 0.00000 0.00000 -1.21101 D65 -2.13186 -0.00000 0.00000 0.00000 0.00000 -2.13186 D66 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0.00000 0.00000 0.00000 -0.00825 D85 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D86 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13631 D87 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D88 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D89 -3.05552 -0.00000 0.00000 -0.00004 -0.00004 -3.05556 D90 0.08706 -0.00000 0.00000 -0.00004 -0.00004 0.08701 D91 0.09069 -0.00000 0.00000 -0.00004 -0.00004 0.09065 D92 -3.04992 -0.00000 0.00000 -0.00004 -0.00004 -3.04997 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 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0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.155564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801158 2.573662 2 9 0 -3.571807 -1.088437 1.762074 3 9 0 -7.055758 -1.114348 -1.388145 4 8 0 -0.881494 0.248944 -1.298832 5 7 0 -2.097695 2.061157 0.693433 6 7 0 1.545450 -1.031312 0.247029 7 7 0 -1.780920 2.763223 -0.430088 8 7 0 -3.429267 3.811262 0.714035 9 7 0 8.644192 1.043172 -1.642078 10 6 0 -1.567085 -0.226785 -0.158142 11 6 0 -0.895876 -1.588491 0.252270 12 6 0 -1.417774 0.807712 0.993751 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813846 -2.555116 -0.943461 15 6 0 0.473756 -1.417742 0.869460 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549060 -0.283556 -1.777165 18 6 0 2.657254 -1.002422 1.071294 19 6 0 -5.327665 -1.107731 0.209040 20 6 0 -4.888881 -0.495664 -2.100924 21 6 0 -3.082335 2.703241 1.354404 22 6 0 2.414600 -1.387448 2.368533 23 6 0 -5.757332 -0.904312 -1.097019 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610167 3.797929 -0.369595 26 6 0 5.138486 -0.616785 1.258712 27 6 0 4.007945 -0.103757 -0.816667 28 6 0 6.344633 -0.202499 0.711606 29 6 0 5.210084 0.312385 -1.373803 30 6 0 6.390328 0.267279 -0.612927 31 6 0 7.633470 0.695269 -1.181393 32 1 0 -1.542248 -2.027671 1.017393 33 1 0 -0.355614 1.018406 1.134292 34 1 0 -1.835897 0.425651 1.924258 35 1 0 -0.157223 -2.147932 -1.712962 36 1 0 -1.803881 -2.721141 -1.375115 37 1 0 -0.415028 -3.519413 -0.617081 38 1 0 -1.049491 1.210160 -1.366278 39 1 0 -2.849505 0.027238 -2.543516 40 1 0 -6.008121 -1.427823 0.988358 41 1 0 -5.258940 -0.349804 -3.109118 42 1 0 -3.501921 2.336897 2.280675 43 1 0 3.102666 -1.446923 3.198616 44 1 0 -2.616096 4.564915 -1.131398 45 1 0 5.127368 -0.983308 2.279627 46 1 0 3.094396 -0.070033 -1.398066 47 1 0 7.254707 -0.241885 1.300146 48 1 0 5.242814 0.673981 -2.395837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676225 4.289000 6.323613 0.000000 5 N 5.154890 3.637986 6.244932 2.955060 0.000000 6 N 2.575969 5.337129 8.755653 3.149412 4.799495 7 N 6.022560 4.779972 6.616445 2.808075 1.362184 8 N 7.241517 5.012560 6.467784 4.820051 2.199176 9 N 9.388879 12.859341 15.849536 9.564900 11.039884 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742963 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267837 10.020178 4.439161 5.669024 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039661 3.844814 6.154969 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195342 5.921118 23 C 7.526503 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643280 11.181130 5.223400 6.599256 25 C 7.163518 5.417133 6.703072 4.055501 2.099770 26 C 4.730119 8.737565 12.488114 6.597778 7.736487 27 C 4.997736 8.066730 11.124450 4.925798 6.651774 28 C 6.107512 10.011202 13.594517 7.514158 8.740559 29 C 6.318624 9.429615 12.348548 6.092369 7.793286 30 C 6.798877 10.330670 13.539095 7.304122 8.773318 31 C 8.227313 11.721938 14.801718 8.527462 10.003809 32 H 2.781433 2.357078 6.084370 3.314283 4.139080 33 H 3.353849 3.895741 7.470158 2.605517 2.077627 34 H 3.475207 2.309145 6.371072 3.366068 2.063576 35 H 4.395667 4.985758 6.983093 2.537930 5.222317 36 H 4.792827 3.953889 5.492191 3.110952 5.218773 37 H 3.807223 4.640612 7.104799 3.857835 5.974243 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896137 40 H 6.953442 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941741 3.465075 6.164503 4.902964 2.137105 43 H 2.458085 6.836722 11.150899 6.243119 6.754726 44 H 8.099241 6.422301 7.213219 4.654512 3.141266 45 H 4.460954 8.715192 12.723926 7.101425 7.999145 46 H 4.925316 7.447275 10.203740 3.989899 5.989504 47 H 6.807331 10.869381 14.586895 8.555312 9.650882 48 H 7.140770 9.904135 12.468698 6.236283 8.083992 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633109 10.635340 12.608806 0.000000 10 C 3.240263 3.009955 4.531472 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566553 2.446062 3.625694 10.404143 1.555421 13 C 4.692808 3.474083 4.457983 11.854985 1.542537 14 C 3.050495 5.429872 7.079440 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733544 12.950511 2.585603 17 C 5.532679 3.771445 4.794576 12.265963 2.559821 18 C 1.384325 6.010958 7.768199 6.884059 4.467456 19 C 6.873645 5.288871 5.296737 14.257131 3.879800 20 C 6.870256 4.803275 5.348278 13.628008 3.857593 21 C 6.048931 2.209455 1.325951 12.216635 3.628888 22 C 2.320136 6.531672 7.994669 7.797482 4.856443 23 C 7.426521 5.450455 5.562054 14.542822 4.347264 24 C 2.461847 6.697405 8.586076 5.409885 5.568065 25 C 6.400856 1.327376 1.358438 11.656264 4.163059 26 C 3.755695 7.883824 9.659744 4.843554 6.864711 27 C 2.838254 6.471474 8.542982 4.846807 5.615136 28 C 4.892333 8.724883 10.565955 3.518451 7.959419 29 C 4.226365 7.468021 9.551941 3.521239 6.906414 30 C 5.089077 8.545903 10.523549 2.596356 7.985697 31 C 6.487330 9.668073 11.648442 1.163970 9.303088 32 H 3.334677 5.010472 6.143778 10.966605 2.150741 33 H 2.933024 2.742840 4.174207 9.418352 2.165306 34 H 4.045905 3.318163 3.932661 11.087486 2.198709 35 H 2.826217 5.329315 7.218627 9.362322 2.845344 36 H 4.087162 5.565236 7.048313 11.108715 2.785481 37 H 3.283414 6.432118 8.037182 10.194963 3.518417 38 H 3.789549 1.955363 4.093502 9.699043 1.947386 39 H 5.312561 3.618572 5.026589 11.573668 2.720136 40 H 7.600212 6.119320 5.845832 15.090238 4.741281 41 H 7.617605 5.381892 5.939585 14.049543 4.727916 42 H 6.399727 3.239110 2.152532 12.829255 4.032851 43 H 3.362963 7.398800 8.745731 7.767973 5.879042 44 H 7.108888 2.106050 2.152872 11.809215 5.000804 45 H 4.118725 8.312851 9.932521 5.643974 7.164548 46 H 2.455530 5.721279 7.879315 5.665598 4.826116 47 H 5.858999 9.678168 11.441976 3.498389 8.941524 48 H 4.854201 7.586959 9.732359 3.503402 7.224500 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947126 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663141 6.170619 5.464747 22 C 3.934239 4.625564 6.236000 4.770284 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563964 7.076571 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714457 8.378520 6.636034 4.748974 27 C 5.233977 5.791961 7.081823 5.410629 4.130384 28 C 7.386267 7.832949 9.479922 7.714783 5.997410 29 C 6.598499 7.055434 8.351334 6.685468 5.518910 30 C 7.568435 7.989990 9.476289 7.744371 6.327921 31 C 8.945428 9.309613 10.775920 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158977 2.587047 34 H 2.781358 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482975 41 H 5.645317 5.738287 3.432396 5.414087 7.059276 42 H 5.129774 2.887603 3.960046 6.446130 5.647553 43 H 4.968836 5.511731 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384034 6.906527 8.651694 6.939517 4.881947 46 H 4.577291 5.181786 6.231819 4.653671 3.718299 47 H 8.327268 8.741136 10.466004 8.688289 6.895609 48 H 7.057958 7.474666 8.593904 7.015668 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800900 4.352644 6.837761 4.569121 5.043401 22 C 6.691861 7.346471 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216260 25 C 4.952647 4.418290 7.270850 5.637828 5.159939 26 C 9.160852 9.208748 2.518006 10.530107 10.575912 27 C 8.135045 7.619921 2.489249 9.445297 8.997578 28 C 10.354921 10.202241 3.790253 11.718130 11.583959 29 C 9.456146 8.788654 3.771493 10.750175 10.157299 30 C 10.496201 10.022490 4.287725 11.826988 11.402490 31 C 11.842532 11.241086 5.720094 13.159602 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628373 5.486150 5.771442 34 H 2.902041 4.139859 4.791174 4.181588 5.135330 35 H 4.588929 3.870992 4.121353 5.613339 5.026837 36 H 3.402005 3.024750 5.370348 4.186847 3.872567 37 H 4.571191 4.651744 4.315642 5.534680 5.600019 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721619 4.830638 7.109789 4.414802 5.398654 43 H 7.612515 8.387924 2.218439 8.951151 9.636121 44 H 5.844303 4.979468 7.978428 6.428707 5.631606 45 H 9.289286 9.603521 2.749891 10.658824 10.943138 46 H 7.369390 6.657688 2.675478 8.636592 8.025452 47 H 11.288145 11.233564 4.665551 12.659237 12.613422 48 H 9.790295 8.865477 4.638583 11.031542 10.203249 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116593 8.889541 0.000000 24 C 7.804306 2.546449 9.844818 0.000000 25 C 2.096058 7.722290 5.704810 7.931755 0.000000 26 C 8.866433 3.040588 11.151277 1.406466 9.065468 27 C 7.928736 3.785777 9.802046 1.406135 7.695611 28 C 9.885558 4.426587 12.256477 2.431518 9.867161 29 C 9.051161 4.970839 11.038168 2.431243 8.620544 30 C 9.976756 5.237713 12.213624 2.813532 9.671278 31 C 11.193333 6.646524 13.486265 4.245917 10.733947 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212806 3.871120 6.152573 4.633058 3.882066 34 H 2.658149 4.642352 5.125873 6.040113 4.151326 35 H 6.441964 4.883770 5.769506 4.927686 6.570756 36 H 6.205533 5.795621 4.359814 6.424047 6.645257 37 H 7.051432 4.633137 5.967353 5.385287 7.643519 38 H 3.709967 5.718069 5.167907 5.629197 3.182080 39 H 4.733813 7.337599 3.378697 7.476990 4.359051 40 H 5.075421 8.535147 2.164661 10.006482 6.379546 41 H 5.829384 9.484966 2.145790 9.896386 5.632466 42 H 1.080850 6.991687 5.196262 8.194217 3.154959 43 H 7.673280 1.079819 9.861363 2.953571 8.536807 44 H 3.140449 8.543304 6.307217 8.497092 1.081039 45 H 9.046873 2.744147 11.396696 2.166607 9.473545 46 H 7.308841 4.047836 8.896052 2.148702 6.968567 47 H 10.748542 5.087279 13.247580 3.414328 10.789990 48 H 9.353626 5.911642 11.188438 3.414062 8.691032 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535759 8.417274 33 H 5.733626 4.909800 6.823678 6.145405 7.008902 34 H 7.083194 6.476374 8.293743 7.780480 8.610062 35 H 6.262571 4.725528 7.206759 5.914065 7.064966 36 H 7.717630 6.398428 8.780447 7.641857 8.755378 37 H 6.541052 5.591889 7.645937 6.848152 7.787935 38 H 6.965584 5.254152 7.809372 6.323633 7.537073 39 H 8.870158 7.072750 9.756064 8.149019 9.442421 40 H 11.179343 10.263179 12.416463 11.595527 12.615824 41 H 11.280766 9.549399 12.217305 10.632510 11.929678 42 H 9.188323 8.482241 10.289079 9.661930 10.512509 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627886 8.110085 10.315986 8.910211 9.992706 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271140 0.000000 34 H 9.969286 2.632000 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730625 4.559516 1.776004 37 H 9.102764 2.483430 4.864426 4.903142 1.774367 38 H 8.700178 4.050710 2.602132 3.472969 3.491865 39 H 10.592186 4.314122 4.552821 4.598601 3.559434 40 H 13.975276 4.506071 6.160858 4.660335 6.484496 41 H 13.077558 5.801477 6.627302 6.136239 5.586594 42 H 11.776153 4.948298 3.598869 2.560377 6.873852 43 H 6.655948 5.164323 4.722180 5.433225 5.936488 44 H 10.955832 7.016597 4.777118 5.203772 7.172628 45 H 4.590950 6.867875 5.948256 7.113263 6.724881 46 H 4.608234 5.582586 4.415893 5.965847 3.871673 47 H 2.679506 8.980836 7.715752 9.136422 8.224874 48 H 2.681522 8.061398 6.627431 8.296568 6.131062 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993427 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467758 7.226498 4.536983 5.388227 4.703641 43 H 6.827653 5.588285 6.718539 8.400808 9.375076 44 H 7.335237 8.394378 3.709959 4.758053 7.205005 45 H 8.026171 6.748400 7.500501 9.376269 11.218916 46 H 5.569741 4.982391 4.337247 6.054046 9.507599 47 H 9.765334 8.558200 8.841830 10.813938 13.319394 48 H 7.888260 7.263588 6.398483 8.119465 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920343 4.170250 9.359244 0.000000 45 H 11.718161 9.245993 2.271320 10.118256 0.000000 46 H 8.531366 7.927033 4.798477 7.359591 4.300288 47 H 13.268181 11.104801 4.721837 11.245020 2.456555 48 H 10.575621 10.055121 6.354240 8.860059 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564193241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2528 975. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2352 1738. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000282 -0.000000699 -0.000000757 2 9 0.000000120 -0.000000845 -0.000000262 3 9 -0.000000054 -0.000000109 -0.000000138 4 8 -0.000000075 0.000000410 0.000000166 5 7 -0.000000082 -0.000000291 0.000000703 6 7 -0.000000014 0.000000062 -0.000000480 7 7 -0.000000343 -0.000000108 0.000001147 8 7 -0.000000388 -0.000000360 0.000001399 9 7 -0.000000097 0.000001216 0.000000094 10 6 -0.000000083 -0.000000091 0.000000045 11 6 0.000000162 -0.000000140 -0.000000450 12 6 -0.000000072 -0.000000376 0.000000359 13 6 -0.000000070 -0.000000090 -0.000000100 14 6 0.000000140 0.000000260 -0.000000760 15 6 -0.000000084 -0.000000359 -0.000000290 16 6 0.000000204 -0.000000426 -0.000000199 17 6 0.000000061 0.000000292 0.000000195 18 6 0.000000266 -0.000000187 -0.000000190 19 6 0.000000116 -0.000000492 -0.000000091 20 6 0.000000022 0.000000327 -0.000000024 21 6 -0.000000054 -0.000000908 0.000000983 22 6 0.000000118 -0.000000612 -0.000000424 23 6 0.000000042 -0.000000078 -0.000000107 24 6 0.000000041 0.000000158 -0.000000349 25 6 -0.000000192 -0.000000107 0.000001252 26 6 0.000000129 -0.000000030 -0.000000279 27 6 0.000000040 0.000000616 -0.000000165 28 6 0.000000081 0.000000290 -0.000000326 29 6 -0.000000004 0.000000861 0.000000020 30 6 -0.000000029 0.000000709 -0.000000117 31 6 -0.000000265 0.000000913 0.000000112 32 1 0.000000209 -0.000000439 -0.000000620 33 1 -0.000000087 -0.000000404 0.000000371 34 1 0.000000047 -0.000000750 0.000000190 35 1 0.000000108 0.000000537 -0.000000675 36 1 0.000000182 0.000000313 -0.000000798 37 1 0.000000248 0.000000172 -0.000001112 38 1 -0.000000124 0.000000322 0.000000445 39 1 -0.000000125 0.000000594 0.000000137 40 1 0.000000109 -0.000000791 -0.000000247 41 1 -0.000000085 0.000000607 0.000000063 42 1 -0.000000133 -0.000001001 0.000000911 43 1 0.000000193 -0.000000791 -0.000000562 44 1 -0.000000409 0.000000202 0.000001587 45 1 0.000000131 -0.000000386 -0.000000440 46 1 -0.000000070 0.000000711 -0.000000088 47 1 0.000000035 0.000000109 -0.000000267 48 1 -0.000000146 0.000001189 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001587 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000044 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 88 DE= 6.32D-11 DEPred=-4.16D-12 R=-1.52D+01 Trust test=-1.52D+01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00109 0.00242 0.00292 0.00453 0.00582 Eigenvalues --- 0.00703 0.00957 0.01217 0.01421 0.01454 Eigenvalues --- 0.01749 0.01842 0.01933 0.02000 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02187 0.02194 Eigenvalues --- 0.02204 0.02228 0.02233 0.02258 0.02387 Eigenvalues --- 0.02444 0.02632 0.02728 0.02876 0.03815 Eigenvalues --- 0.04741 0.04877 0.05191 0.05529 0.05608 Eigenvalues --- 0.05623 0.05825 0.05964 0.06404 0.07196 Eigenvalues --- 0.07817 0.08082 0.08278 0.09426 0.12285 Eigenvalues --- 0.14009 0.15168 0.15305 0.15961 0.15997 Eigenvalues --- 0.16001 0.16006 0.16009 0.16010 0.16013 Eigenvalues --- 0.16022 0.16106 0.16113 0.16448 0.17372 Eigenvalues --- 0.18046 0.18696 0.20246 0.20977 0.21958 Eigenvalues --- 0.22433 0.22727 0.23052 0.23989 0.24085 Eigenvalues --- 0.24183 0.24468 0.24838 0.24966 0.25049 Eigenvalues --- 0.25177 0.25703 0.25764 0.26096 0.26489 Eigenvalues --- 0.27096 0.27345 0.28218 0.29172 0.30829 Eigenvalues --- 0.31723 0.31951 0.33249 0.34224 0.34430 Eigenvalues --- 0.34537 0.34659 0.34720 0.34850 0.35195 Eigenvalues --- 0.35287 0.35437 0.35498 0.35538 0.35557 Eigenvalues --- 0.35643 0.35703 0.35754 0.36003 0.36160 Eigenvalues --- 0.36174 0.40458 0.40974 0.41574 0.41984 Eigenvalues --- 0.42330 0.42856 0.43978 0.44598 0.45475 Eigenvalues --- 0.45708 0.46164 0.46750 0.46918 0.47120 Eigenvalues --- 0.47304 0.48041 0.49390 0.49644 0.51005 Eigenvalues --- 0.51539 0.52964 0.53614 0.54862 0.59615 Eigenvalues --- 0.62450 0.63968 1.25488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.63283110D-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= 1.09238220D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90972 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62651 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92919 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10746 A38 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 -0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09955 A71 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 -0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09655 A83 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 0.00000 0.00000 -0.00001 -0.00001 3.13390 D5 -2.78352 -0.00000 0.00000 -0.00001 -0.00001 -2.78353 D6 -0.70596 0.00000 0.00000 -0.00001 -0.00001 -0.70598 D7 1.42038 0.00000 0.00000 -0.00001 -0.00001 1.42037 D8 3.11851 0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99645 0.00000 0.00000 0.00000 0.00000 -0.99644 D11 1.09108 0.00000 0.00000 -0.00000 -0.00000 1.09108 D12 -3.13304 0.00000 0.00000 0.00000 0.00000 -3.13304 D13 2.11698 0.00000 0.00000 -0.00001 -0.00001 2.11698 D14 -2.07868 -0.00000 0.00000 -0.00001 -0.00001 -2.07869 D15 -0.01961 -0.00000 0.00000 -0.00001 -0.00001 -0.01962 D16 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D17 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D18 -3.12030 0.00000 0.00000 0.00000 0.00000 -3.12029 D19 0.02749 0.00000 0.00000 0.00001 0.00001 0.02750 D20 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.11495 0.00000 0.00000 0.00000 0.00000 -3.11495 D22 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D23 -3.13380 -0.00000 0.00000 0.00000 0.00000 -3.13380 D24 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D25 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D26 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D27 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D28 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D29 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D30 -0.90671 0.00000 0.00000 -0.00000 -0.00000 -0.90671 D31 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D32 -2.97088 0.00000 0.00000 -0.00000 -0.00000 -2.97089 D33 -2.97440 0.00000 0.00000 -0.00000 -0.00000 -2.97440 D34 -0.80319 -0.00000 0.00000 -0.00000 -0.00000 -0.80319 D35 1.24461 0.00000 0.00000 -0.00000 -0.00000 1.24461 D36 1.18753 -0.00000 0.00000 -0.00000 -0.00000 1.18752 D37 -2.92445 -0.00000 0.00000 -0.00000 -0.00000 -2.92445 D38 -0.87665 0.00000 0.00000 -0.00000 -0.00000 -0.87665 D39 1.15717 -0.00000 0.00000 0.00001 0.00001 1.15717 D40 -0.92874 0.00000 0.00000 0.00001 0.00001 -0.92873 D41 -3.02844 -0.00000 0.00000 0.00001 0.00001 -3.02843 D42 -3.07933 -0.00000 0.00000 0.00000 0.00000 -3.07933 D43 1.11795 0.00000 0.00000 0.00001 0.00001 1.11795 D44 -0.98176 -0.00000 0.00000 0.00001 0.00001 -0.98175 D45 -0.97061 -0.00000 0.00000 0.00000 0.00000 -0.97061 D46 -3.05652 -0.00000 0.00000 0.00000 0.00000 -3.05651 D47 1.12696 -0.00000 0.00000 0.00001 0.00001 1.12697 D48 -3.09135 -0.00000 0.00000 0.00000 0.00000 -3.09134 D49 0.05740 0.00000 0.00000 0.00001 0.00001 0.05740 D50 1.13564 0.00000 0.00000 0.00000 0.00000 1.13564 D51 -1.99880 0.00000 0.00000 0.00001 0.00001 -1.99880 D52 -0.97974 -0.00000 0.00000 0.00000 0.00000 -0.97974 D53 2.16900 -0.00000 0.00000 0.00001 0.00001 2.16901 D54 1.12591 0.00000 0.00000 -0.00000 -0.00000 1.12591 D55 -0.97778 0.00000 0.00000 -0.00000 -0.00000 -0.97779 D56 -3.06642 0.00000 0.00000 -0.00000 -0.00000 -3.06642 D57 -1.07871 -0.00000 0.00000 -0.00000 -0.00000 -1.07871 D58 3.10078 -0.00000 0.00000 -0.00000 -0.00000 3.10078 D59 1.01215 -0.00000 0.00000 -0.00000 -0.00000 1.01215 D60 -3.12148 0.00000 0.00000 -0.00000 -0.00000 -3.12149 D61 1.05801 0.00000 0.00000 -0.00000 -0.00000 1.05800 D62 -1.03062 0.00000 0.00000 -0.00000 -0.00000 -1.03063 D63 1.96625 0.00000 0.00000 -0.00000 -0.00000 1.96625 D64 -1.21101 0.00000 0.00000 -0.00000 -0.00000 -1.21101 D65 -2.13186 0.00000 0.00000 -0.00000 -0.00000 -2.13186 D66 0.97407 0.00000 0.00000 -0.00000 -0.00000 0.97406 D67 -0.07106 0.00000 0.00000 -0.00000 -0.00000 -0.07107 D68 3.03486 -0.00000 0.00000 -0.00000 -0.00000 3.03486 D69 0.00141 0.00000 0.00000 0.00000 0.00000 0.00142 D70 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D71 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D74 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D75 0.00426 -0.00000 0.00000 0.00000 0.00000 0.00426 D76 -3.12930 0.00000 0.00000 0.00000 0.00000 -3.12930 D77 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D79 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D80 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D81 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D82 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D83 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00825 -0.00000 0.00000 -0.00000 -0.00000 -0.00825 D85 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00110 D86 -3.13631 0.00000 0.00000 0.00001 0.00001 -3.13630 D87 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D88 0.00085 0.00000 0.00000 0.00001 0.00001 0.00085 D89 -3.05556 0.00000 0.00000 0.00009 0.00009 -3.05547 D90 0.08701 0.00000 0.00000 0.00009 0.00009 0.08710 D91 0.09065 0.00000 0.00000 0.00010 0.00010 0.09075 D92 -3.04997 0.00000 0.00000 0.00010 0.00010 -3.04987 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 0.00001 0.00001 -3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00001 0.00001 0.00401 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13734 -0.00000 0.00000 -0.00001 -0.00001 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00001 -0.00001 -0.00331 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00001 -0.00001 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00001 -0.00001 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.265726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801131 2.573679 2 9 0 -3.571812 -1.088411 1.762080 3 9 0 -7.055749 -1.114367 -1.388153 4 8 0 -0.881488 0.248938 -1.298829 5 7 0 -2.097697 2.061163 0.693421 6 7 0 1.545450 -1.031312 0.247037 7 7 0 -1.780927 2.763221 -0.430107 8 7 0 -3.429280 3.811260 0.714006 9 7 0 8.644188 1.043179 -1.642079 10 6 0 -1.567083 -0.226783 -0.158138 11 6 0 -0.895876 -1.588487 0.252285 12 6 0 -1.417772 0.807722 0.993748 13 6 0 -3.056453 -0.467853 -0.479198 14 6 0 -0.813846 -2.555122 -0.943436 15 6 0 0.473756 -1.417733 0.869475 16 6 0 -3.985248 -0.883644 0.479319 17 6 0 -3.549051 -0.283575 -1.777169 18 6 0 2.657255 -1.002418 1.071300 19 6 0 -5.327663 -1.107726 0.209039 20 6 0 -4.888870 -0.495689 -2.100930 21 6 0 -3.082343 2.703246 1.354385 22 6 0 2.414602 -1.387428 2.368544 23 6 0 -5.757325 -0.904325 -1.097025 24 6 0 3.950185 -0.573005 0.507603 25 6 0 -2.610181 3.797922 -0.369623 26 6 0 5.138505 -0.616884 1.258679 27 6 0 4.007926 -0.103664 -0.816633 28 6 0 6.344652 -0.202595 0.711572 29 6 0 5.210063 0.312481 -1.373770 30 6 0 6.390326 0.267281 -0.612927 31 6 0 7.633466 0.695273 -1.181394 32 1 0 -1.542251 -2.027658 1.017412 33 1 0 -0.355613 1.018419 1.134284 34 1 0 -1.835892 0.425669 1.924258 35 1 0 -0.157223 -2.147946 -1.712941 36 1 0 -1.803880 -2.721152 -1.375088 37 1 0 -0.415027 -3.519416 -0.617046 38 1 0 -1.049494 1.210152 -1.366288 39 1 0 -2.849494 0.027210 -2.543521 40 1 0 -6.008123 -1.427809 0.988358 41 1 0 -5.258925 -0.349842 -3.109128 42 1 0 -3.501926 2.336907 2.280659 43 1 0 3.102668 -1.446886 3.198629 44 1 0 -2.616113 4.564901 -1.131433 45 1 0 5.127403 -0.983493 2.279563 46 1 0 3.094363 -0.069870 -1.398006 47 1 0 7.254741 -0.242058 1.300083 48 1 0 5.242779 0.674152 -2.395778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456580 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676221 4.288999 6.323613 0.000000 5 N 5.154887 3.637975 6.244935 2.955061 0.000000 6 N 2.575969 5.337132 8.755648 3.149408 4.799498 7 N 6.022560 4.779960 6.616441 2.808076 1.362183 8 N 7.241515 5.012539 6.467778 4.820051 2.199177 9 N 9.388876 12.859339 15.849527 9.564890 11.039880 10 C 3.913957 2.906643 5.694401 1.413339 2.498280 11 C 2.854687 3.112907 6.392173 2.404640 3.867676 12 C 3.742961 2.970781 6.415190 2.419866 1.457260 13 C 5.059764 2.382019 4.151933 2.432295 2.947910 14 C 3.923028 4.132485 6.421441 2.827301 5.063364 15 C 1.768804 4.155937 7.866535 3.052216 4.329675 16 C 5.260100 1.363207 3.601203 3.752051 3.504365 17 C 6.303252 3.629677 3.624705 2.761932 3.702436 18 C 2.554502 6.267842 10.020174 4.439156 5.669029 19 C 6.559982 2.344210 2.353157 4.886991 4.550732 20 C 7.441397 4.124174 2.363510 4.154149 4.704948 21 C 6.039658 3.844796 6.154969 4.231659 1.348581 22 C 1.725638 6.024480 10.191903 5.195337 5.921120 23 C 7.526505 3.603448 1.347137 5.014432 5.039116 24 C 4.000753 7.643284 11.181125 5.223395 6.599261 25 C 7.163517 5.417116 6.703064 4.055502 2.099770 26 C 4.730118 8.737584 12.488117 6.597788 7.736542 27 C 4.997734 8.066716 11.124435 4.925770 6.651719 28 C 6.107511 10.011218 13.594518 7.514166 8.740606 29 C 6.318621 9.429601 12.348532 6.092343 7.793236 30 C 6.798874 10.330670 13.539086 7.304113 8.773317 31 C 8.227310 11.721937 14.801709 8.527452 10.003805 32 H 2.781436 2.357081 6.084366 3.314283 4.139075 33 H 3.353848 3.895741 7.470161 2.605511 2.077627 34 H 3.475202 2.309146 6.371082 3.366068 2.063575 35 H 4.395667 4.985760 6.983083 2.537932 5.222319 36 H 4.792827 3.953890 5.492181 3.110957 5.218773 37 H 3.807222 4.640616 7.104791 3.857836 5.974241 38 H 5.275999 4.629488 6.440417 0.978115 2.462793 39 H 6.519093 4.506057 4.508953 2.339117 3.896146 40 H 6.953449 2.578652 2.616022 5.858762 5.248937 41 H 8.398244 5.207735 2.602851 4.774691 5.501426 42 H 5.941735 3.465056 6.164506 4.902963 2.137105 43 H 2.458085 6.836728 11.150900 6.243111 6.754722 44 H 8.099241 6.422283 7.213207 4.654513 3.141266 45 H 4.460954 8.715224 12.723933 7.101446 7.999240 46 H 4.925313 7.447245 10.203717 3.989845 5.989395 47 H 6.807332 10.869406 14.586900 8.555328 9.650957 48 H 7.140768 9.904111 12.468677 6.236244 8.083906 6 7 8 9 10 6 N 0.000000 7 N 5.091344 0.000000 8 N 6.958197 2.263725 0.000000 9 N 7.633109 10.635339 12.608808 0.000000 10 C 3.240261 3.009954 4.531469 10.396390 0.000000 11 C 2.504105 4.492920 5.982356 10.076065 1.572642 12 C 3.566554 2.446062 3.625694 10.404137 1.555422 13 C 4.692805 3.474078 4.457976 11.854978 1.542536 14 C 3.050491 5.429873 7.079437 10.143484 2.570062 15 C 1.298183 4.924722 6.526885 8.894939 2.576698 16 C 5.537543 4.357259 4.733529 12.950507 2.585603 17 C 5.532672 3.771445 4.794577 12.265952 2.559820 18 C 1.384324 6.010966 7.768209 6.884058 4.467455 19 C 6.873643 5.288863 5.296723 14.257126 3.879799 20 C 6.870249 4.803275 5.348278 13.627997 3.857593 21 C 6.048934 2.209455 1.325951 12.216634 3.628885 22 C 2.320137 6.531676 7.994674 7.797479 4.856443 23 C 7.426517 5.450451 5.562047 14.542814 4.347264 24 C 2.461847 6.697414 8.586087 5.409884 5.568063 25 C 6.400862 1.327376 1.358438 11.656267 4.163056 26 C 3.755691 7.883886 9.659818 4.843554 6.864726 27 C 2.838259 6.471418 8.542922 4.846807 5.615113 28 C 4.892331 8.724937 10.566021 3.518450 7.959430 29 C 4.226368 7.467970 9.551886 3.521238 6.906394 30 C 5.089077 8.545906 10.523555 2.596356 7.985693 31 C 6.487330 9.668073 11.648445 1.163971 9.303082 32 H 3.334678 5.010469 6.143769 10.966606 2.150740 33 H 2.933026 2.742840 4.174210 9.418344 2.165305 34 H 4.045903 3.318163 3.932661 11.087477 2.198710 35 H 2.826213 5.329318 7.218626 9.362324 2.845344 36 H 4.087158 5.565237 7.048308 11.108717 2.785483 37 H 3.283408 6.432119 8.037178 10.194966 3.518417 38 H 3.789553 1.955365 4.093503 9.699041 1.947385 39 H 5.312552 3.618579 5.026596 11.573656 2.720136 40 H 7.600212 6.119310 5.845814 15.090235 4.741282 41 H 7.617596 5.381894 5.939590 14.049529 4.727915 42 H 6.399728 3.239109 2.152532 12.829251 4.032847 43 H 3.362963 7.398798 8.745730 7.767967 5.879039 44 H 7.108895 2.106050 2.152873 11.809220 5.000801 45 H 4.118718 8.312953 9.932646 5.643974 7.164575 46 H 2.455538 5.721161 7.879193 5.665598 4.826072 47 H 5.858996 9.678252 11.442079 3.498387 8.941545 48 H 4.854206 7.586865 9.732257 3.503402 7.224468 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545965 0.000000 14 C 1.539760 3.927611 3.098628 0.000000 15 C 1.511943 2.923350 3.896610 2.497642 0.000000 16 C 3.176881 3.117256 1.397962 3.856924 4.507793 17 C 3.586198 3.662138 1.400478 3.651901 4.947122 18 C 3.693101 4.459649 5.944431 4.303323 2.231790 19 C 4.457997 4.424020 2.457946 4.878289 5.847114 20 C 4.761915 4.829538 2.447150 4.710295 6.199293 21 C 4.941075 2.548306 3.663136 6.170615 5.464745 22 C 3.934240 4.625564 6.236001 4.770283 2.452552 23 C 5.091405 5.112158 2.804804 5.214088 6.554165 24 C 4.957892 5.563966 7.076568 5.360064 3.595842 25 C 5.686740 3.495985 4.290455 6.627009 6.184585 26 C 6.194400 6.714497 8.378531 6.636005 4.748971 27 C 5.233981 5.791917 7.081804 5.410656 4.130386 28 C 7.386263 7.832982 9.479930 7.714760 5.997409 29 C 6.598502 7.055396 8.351316 6.685492 5.518912 30 C 7.568435 7.989986 9.476283 7.744371 6.327921 31 C 8.945427 9.309608 10.775914 9.054212 7.741596 32 H 1.093659 2.838210 2.639250 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158977 2.587048 34 H 2.781357 1.089329 2.839851 4.260676 3.137702 35 H 2.172721 4.201324 3.570766 1.090451 2.756849 36 H 2.180768 4.267718 2.729269 1.092730 3.453200 37 H 2.171506 4.724858 4.038337 1.093366 2.723371 38 H 3.236627 2.422261 2.762339 3.796264 3.771566 39 H 3.774074 3.895035 2.132920 3.656852 4.977991 40 H 5.167465 5.105776 3.433306 5.655367 6.482977 41 H 5.645311 5.738292 3.432396 5.414075 7.059271 42 H 5.129767 2.887601 3.960043 6.446123 5.647549 43 H 4.968837 5.511727 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093911 7.346988 7.024446 45 H 6.384024 6.906598 8.651714 6.939465 4.881940 46 H 4.577299 5.181700 6.231785 4.653730 3.718304 47 H 8.327263 8.741188 10.466019 8.688252 6.895607 48 H 7.057964 7.474602 8.593876 7.015711 6.146661 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866494 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201453 2.429627 0.000000 21 C 3.800888 4.352647 6.837767 4.569112 5.043404 22 C 6.691865 7.346467 1.374756 8.042659 8.608839 23 C 2.371823 2.392573 8.690018 1.389887 1.388893 24 C 7.941562 7.844902 1.474388 9.298039 9.216253 25 C 4.952633 4.418289 7.270860 5.637814 5.159937 26 C 9.160865 9.208751 2.518006 10.530116 10.575913 27 C 8.135029 7.619901 2.489249 9.445282 8.997560 28 C 10.354932 10.202242 3.790253 11.718137 11.583959 29 C 9.456131 8.788634 3.771493 10.750160 10.157281 30 C 10.496198 10.022480 4.287724 11.826983 11.402480 31 C 11.842528 11.241075 5.720093 13.159596 12.612408 32 H 2.750736 3.857299 4.323178 3.978579 4.823987 33 H 4.149829 4.513291 3.628377 5.486151 5.771444 34 H 2.902047 4.139867 4.791173 4.181595 5.135340 35 H 4.588926 3.870982 4.121348 5.613334 5.026826 36 H 3.402004 3.024743 5.370343 4.186842 3.872557 37 H 4.571192 4.651737 4.315635 5.534678 5.600010 38 H 4.050790 2.940718 4.957549 5.114386 4.265021 39 H 3.355168 1.083172 6.667184 3.873756 2.151364 40 H 2.155750 3.873557 8.676209 1.082967 3.415447 41 H 3.845016 2.168451 8.975953 3.404313 1.083824 42 H 3.721609 4.830642 7.109792 4.414795 5.398661 43 H 7.612519 8.387920 2.218439 8.951154 9.636119 44 H 5.844287 4.979465 7.978439 6.428691 5.631600 45 H 9.289309 9.603531 2.749889 10.658842 10.943144 46 H 7.369360 6.657656 2.675478 8.636565 8.025425 47 H 11.288164 11.233571 4.665551 12.659251 12.613426 48 H 9.790271 8.865449 4.638583 11.031519 10.203224 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116591 8.889542 0.000000 24 C 7.804314 2.546449 9.844814 0.000000 25 C 2.096058 7.722296 5.704802 7.931768 0.000000 26 C 8.866497 3.040590 11.151282 1.406465 9.065540 27 C 7.928680 3.785773 9.802031 1.406135 7.695553 28 C 9.885613 4.426587 12.256480 2.431518 9.867226 29 C 9.051110 4.970835 11.038153 2.431243 8.620489 30 C 9.976758 5.237710 12.213617 2.813531 9.671285 31 C 11.193332 6.646521 13.486257 4.245915 10.733951 32 H 4.986670 4.229910 4.847636 5.704627 6.082904 33 H 3.212809 3.871122 6.152576 4.633061 3.882068 34 H 2.658148 4.642350 5.125882 6.040112 4.151326 35 H 6.441962 4.883768 5.769497 4.927682 6.570757 36 H 6.205528 5.795619 4.359806 6.424043 6.645255 37 H 7.051427 4.633134 5.967347 5.385281 7.643517 38 H 3.709968 5.718073 5.167900 5.629202 3.182081 39 H 4.733821 7.337594 3.378697 7.476981 4.359057 40 H 5.075409 8.535154 2.164661 10.006484 6.379529 41 H 5.829392 9.484962 2.145790 9.896376 5.632467 42 H 1.080850 6.991688 5.196264 8.194222 3.154959 43 H 7.673277 1.079819 9.861363 2.953569 8.536807 44 H 3.140449 8.543311 6.307205 8.497106 1.081040 45 H 9.046984 2.744152 11.396707 2.166606 9.473664 46 H 7.308729 4.047830 8.896027 2.148702 6.968444 47 H 10.748631 5.087280 13.247588 3.414328 10.790090 48 H 9.353534 5.911637 11.188416 3.414062 8.690928 26 27 28 29 30 26 C 0.000000 27 C 2.418372 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730401 2.459782 2.460980 1.432386 32 H 6.832349 6.153855 8.101088 7.535764 8.417275 33 H 5.733675 4.909747 6.823717 6.145359 7.008898 34 H 7.083229 6.476333 8.293770 7.780443 8.610056 35 H 6.262540 4.725560 7.206734 5.914092 7.064966 36 H 7.717603 6.398453 8.780425 7.641880 8.755378 37 H 6.541006 5.591932 7.645900 6.848189 7.787934 38 H 6.965619 5.254116 7.809402 6.323601 7.537074 39 H 8.870158 7.072728 9.756063 8.148997 9.442409 40 H 11.179356 10.263166 12.416473 11.595515 12.615823 41 H 11.280763 9.549380 12.217300 10.632490 11.929665 42 H 9.188383 8.482186 10.289130 9.661879 10.512509 43 H 2.932055 4.329672 4.271320 5.333227 5.317426 44 H 9.627962 8.110025 10.316056 8.910154 9.992714 45 H 1.084772 3.407896 2.133095 3.877270 3.394983 46 H 3.396427 1.083390 3.877153 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411409 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324192 3.271140 0.000000 34 H 9.969278 2.631996 1.779505 0.000000 35 H 8.310311 3.063919 4.262853 4.761369 0.000000 36 H 10.038575 2.504684 4.730626 4.559516 1.776005 37 H 9.102765 2.483431 4.864426 4.903139 1.774367 38 H 8.700177 4.050709 2.602133 3.472971 3.491867 39 H 10.592174 4.314117 4.552822 4.598609 3.559422 40 H 13.975273 4.506071 6.160860 4.660343 6.484493 41 H 13.077544 5.801471 6.627304 6.136249 5.586581 42 H 11.776150 4.948287 3.598871 2.560375 6.873847 43 H 6.655943 5.164327 4.722176 5.433218 5.936487 44 H 10.955838 7.016591 4.777120 5.203772 7.172629 45 H 4.590951 6.867866 5.948342 7.113329 6.724827 46 H 4.608234 5.582595 4.415790 5.965770 3.871743 47 H 2.679505 8.980831 7.715813 9.136469 8.224836 48 H 2.681522 8.061406 6.627356 8.296508 6.131110 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830395 0.000000 39 H 3.164180 4.713436 2.454634 0.000000 40 H 4.993423 6.183435 6.090254 4.956631 0.000000 41 H 4.535123 6.302382 4.815639 2.503485 4.302640 42 H 6.467751 7.226490 4.536983 5.388235 4.703632 43 H 6.827654 5.588285 6.718539 8.400801 9.375082 44 H 7.335234 8.394377 3.709959 4.758057 7.204986 45 H 8.026121 6.748317 7.500557 9.376275 11.218938 46 H 5.569794 4.982477 4.337166 6.054012 9.507575 47 H 9.765299 8.558142 8.841876 10.813943 13.319412 48 H 7.888302 7.263653 6.398425 8.119436 11.935385 41 42 43 44 45 41 H 0.000000 42 H 6.273394 0.000000 43 H 10.531265 7.666838 0.000000 44 H 5.920341 4.170251 9.359245 0.000000 45 H 11.718162 9.246100 2.271336 10.118380 0.000000 46 H 8.531339 7.926927 4.798467 7.359464 4.300287 47 H 13.268180 11.104885 4.721843 11.245127 2.456557 48 H 10.575595 10.055032 6.354231 8.859949 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6570924367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2472 885. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3061 1663. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000120 -0.000000931 -0.000000286 2 9 0.000000104 -0.000000855 -0.000000090 3 9 -0.000000136 -0.000000096 -0.000000203 4 8 -0.000000184 0.000000229 0.000000021 5 7 -0.000000685 -0.000000178 0.000000910 6 7 -0.000000188 -0.000000292 0.000000146 7 7 -0.000000004 0.000000189 0.000000631 8 7 -0.000000245 -0.000000795 0.000001358 9 7 -0.000000385 0.000001135 0.000000210 10 6 0.000000125 -0.000000205 0.000000207 11 6 0.000000137 -0.000000106 -0.000000514 12 6 0.000000088 -0.000000607 0.000000021 13 6 0.000000076 -0.000000075 -0.000000041 14 6 0.000000172 0.000000221 -0.000000809 15 6 0.000000597 0.000000168 -0.000001095 16 6 0.000000198 -0.000000465 -0.000000036 17 6 -0.000000185 0.000000393 -0.000000154 18 6 0.000000157 0.000000096 -0.000000459 19 6 -0.000000451 -0.000000475 -0.000000586 20 6 -0.000000218 0.000000262 0.000000040 21 6 -0.000000010 -0.000000438 0.000001037 22 6 0.000000105 -0.000000664 -0.000000576 23 6 0.000000568 -0.000000069 0.000000292 24 6 0.000000076 0.000000075 -0.000000215 25 6 -0.000000239 -0.000000254 0.000001559 26 6 0.000000142 0.000000096 -0.000000526 27 6 -0.000000133 0.000000517 -0.000000088 28 6 -0.000000290 0.000000257 -0.000000369 29 6 0.000000124 0.000000792 0.000000160 30 6 -0.000000010 0.000000699 -0.000000018 31 6 0.000000198 0.000001044 -0.000000114 32 1 0.000000232 -0.000000544 -0.000000470 33 1 -0.000000012 -0.000000301 0.000000406 34 1 -0.000000124 -0.000000825 0.000000307 35 1 0.000000081 0.000000564 -0.000000612 36 1 0.000000116 0.000000285 -0.000000854 37 1 0.000000241 0.000000116 -0.000001128 38 1 -0.000000043 0.000000534 0.000000479 39 1 0.000000015 0.000000628 0.000000129 40 1 0.000000268 -0.000000779 -0.000000214 41 1 -0.000000051 0.000000607 0.000000117 42 1 -0.000000204 -0.000000951 0.000000934 43 1 0.000000309 -0.000000811 -0.000000512 44 1 -0.000000430 0.000000156 0.000001635 45 1 0.000000118 -0.000000352 -0.000000334 46 1 -0.000000047 0.000000677 -0.000000104 47 1 0.000000056 0.000000148 -0.000000230 48 1 -0.000000150 0.000001179 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001635 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000091 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 89 DE= -3.96D-11 DEPred=-2.27D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00240 0.00309 0.00470 0.00568 Eigenvalues --- 0.00703 0.00957 0.01210 0.01421 0.01454 Eigenvalues --- 0.01748 0.01835 0.01930 0.02001 0.02018 Eigenvalues --- 0.02082 0.02090 0.02110 0.02125 0.02130 Eigenvalues --- 0.02141 0.02150 0.02162 0.02188 0.02195 Eigenvalues --- 0.02204 0.02228 0.02233 0.02259 0.02377 Eigenvalues --- 0.02444 0.02635 0.02715 0.02882 0.03815 Eigenvalues --- 0.04733 0.04863 0.05194 0.05529 0.05605 Eigenvalues --- 0.05625 0.05825 0.05932 0.06409 0.07166 Eigenvalues --- 0.07811 0.08084 0.08297 0.09410 0.12278 Eigenvalues --- 0.13896 0.15030 0.15258 0.15956 0.15994 Eigenvalues --- 0.16001 0.16006 0.16009 0.16009 0.16014 Eigenvalues --- 0.16019 0.16100 0.16115 0.16433 0.17386 Eigenvalues --- 0.18078 0.18665 0.19892 0.20668 0.21962 Eigenvalues --- 0.22432 0.22722 0.23053 0.23945 0.24097 Eigenvalues --- 0.24160 0.24464 0.24811 0.24919 0.25019 Eigenvalues --- 0.25161 0.25719 0.25771 0.26083 0.26517 Eigenvalues --- 0.27098 0.27350 0.28148 0.29133 0.30817 Eigenvalues --- 0.31718 0.31956 0.32965 0.34253 0.34428 Eigenvalues --- 0.34538 0.34656 0.34720 0.34842 0.35203 Eigenvalues --- 0.35295 0.35435 0.35500 0.35533 0.35555 Eigenvalues --- 0.35642 0.35723 0.35753 0.36001 0.36117 Eigenvalues --- 0.36164 0.40354 0.40934 0.41607 0.41975 Eigenvalues --- 0.42417 0.42886 0.44032 0.44502 0.45462 Eigenvalues --- 0.45682 0.46172 0.46676 0.46997 0.47134 Eigenvalues --- 0.47240 0.47994 0.49279 0.49603 0.51135 Eigenvalues --- 0.51541 0.52957 0.53499 0.54837 0.59527 Eigenvalues --- 0.62562 0.63911 1.25473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-9.07550460D-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: 0.43083 0.56917 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 -0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90972 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 -0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R34 2.62651 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 0.00000 2.65783 R41 2.65721 -0.00000 -0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 -0.00000 0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 -0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 -0.00000 0.00000 2.70682 A1 1.55581 -0.00000 -0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 -0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92919 -0.00000 -0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 -0.00000 -0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 -0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 -0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 -0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 -0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 -0.00000 -0.00000 0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A31 1.93251 0.00000 -0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 0.00000 -0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 -0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.203258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801148 2.573669 2 9 0 -3.571808 -1.088430 1.762076 3 9 0 -7.055756 -1.114355 -1.388146 4 8 0 -0.881492 0.248940 -1.298832 5 7 0 -2.097696 2.061159 0.693426 6 7 0 1.545450 -1.031312 0.247033 7 7 0 -1.780920 2.763221 -0.430098 8 7 0 -3.429269 3.811263 0.714019 9 7 0 8.644190 1.043177 -1.642078 10 6 0 -1.567085 -0.226786 -0.158140 11 6 0 -0.895876 -1.588490 0.252276 12 6 0 -1.417774 0.807715 0.993749 13 6 0 -3.056456 -0.467854 -0.479198 14 6 0 -0.813846 -2.555119 -0.943451 15 6 0 0.473756 -1.417739 0.869466 16 6 0 -3.985248 -0.883652 0.479319 17 6 0 -3.549058 -0.283563 -1.777165 18 6 0 2.657254 -1.002420 1.071297 19 6 0 -5.327664 -1.107731 0.209041 20 6 0 -4.888879 -0.495673 -2.100925 21 6 0 -3.082337 2.703245 1.354393 22 6 0 2.414601 -1.387440 2.368538 23 6 0 -5.757330 -0.904317 -1.097019 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610168 3.797927 -0.369609 26 6 0 5.138494 -0.616828 1.258698 27 6 0 4.007937 -0.103716 -0.816651 28 6 0 6.344641 -0.202540 0.711592 29 6 0 5.210075 0.312428 -1.373788 30 6 0 6.390327 0.267281 -0.612926 31 6 0 7.633468 0.695272 -1.181392 32 1 0 -1.542248 -2.027667 1.017401 33 1 0 -0.355615 1.018411 1.134290 34 1 0 -1.835898 0.425658 1.924256 35 1 0 -0.157222 -2.147938 -1.712953 36 1 0 -1.803880 -2.721146 -1.375105 37 1 0 -0.415027 -3.519415 -0.617068 38 1 0 -1.049491 1.210156 -1.366282 39 1 0 -2.849503 0.027228 -2.543517 40 1 0 -6.008121 -1.427820 0.988360 41 1 0 -5.258937 -0.349817 -3.109120 42 1 0 -3.501924 2.336905 2.280665 43 1 0 3.102667 -1.446908 3.198621 44 1 0 -2.616097 4.564910 -1.131415 45 1 0 5.127383 -0.983389 2.279599 46 1 0 3.094382 -0.069961 -1.398039 47 1 0 7.254722 -0.241960 1.300119 48 1 0 5.242799 0.674057 -2.395810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676224 4.288999 6.323613 0.000000 5 N 5.154890 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755652 3.149411 4.799496 7 N 6.022560 4.779971 6.616445 2.808074 1.362184 8 N 7.241518 5.012558 6.467783 4.820050 2.199176 9 N 9.388878 12.859340 15.849534 9.564897 11.039881 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742964 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132482 6.421448 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020177 4.439160 5.669026 19 C 6.559979 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039662 3.844813 6.154969 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195341 5.921120 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643281 11.181129 5.223399 6.599258 25 C 7.163518 5.417132 6.703072 4.055500 2.099770 26 C 4.730119 8.737572 12.488116 6.597784 7.736511 27 C 4.997735 8.066724 11.124445 4.925787 6.651749 28 C 6.107512 10.011208 13.594519 7.514163 8.740579 29 C 6.318623 9.429609 12.348543 6.092359 7.793263 30 C 6.798876 10.330670 13.539093 7.304120 8.773317 31 C 8.227312 11.721937 14.801716 8.527459 10.003806 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353848 3.895741 7.470158 2.605516 2.077626 34 H 3.475208 2.309145 6.371073 3.366068 2.063575 35 H 4.395667 4.985758 6.983091 2.537929 5.222317 36 H 4.792827 3.953888 5.492189 3.110952 5.218773 37 H 3.807223 4.640612 7.104798 3.857835 5.974242 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896138 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941742 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243117 6.754725 44 H 8.099241 6.422299 7.213219 4.654512 3.141266 45 H 4.460954 8.715205 12.723930 7.101436 7.999187 46 H 4.925315 7.447261 10.203732 3.989877 5.989455 47 H 6.807331 10.869391 14.586898 8.555320 9.650914 48 H 7.140769 9.904124 12.468691 6.236267 8.083953 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635336 12.608802 0.000000 10 C 3.240263 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566554 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457982 11.854983 1.542536 14 C 3.050494 5.429871 7.079440 10.143483 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733543 12.950509 2.585603 17 C 5.532677 3.771445 4.794575 12.265960 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467457 19 C 6.873644 5.288871 5.296736 14.257130 3.879799 20 C 6.870255 4.803276 5.348277 13.628006 3.857593 21 C 6.048932 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531673 7.994671 7.797481 4.856444 23 C 7.426520 5.450455 5.562053 14.542820 4.347263 24 C 2.461847 6.697406 8.586079 5.409884 5.568065 25 C 6.400856 1.327376 1.358438 11.656260 4.163058 26 C 3.755693 7.883848 9.659774 4.843554 6.864718 27 C 2.838256 6.471446 8.542952 4.846807 5.615127 28 C 4.892332 8.724904 10.565981 3.518450 7.959424 29 C 4.226366 7.467995 9.551913 3.521238 6.906406 30 C 5.089077 8.545901 10.523548 2.596356 7.985696 31 C 6.487330 9.668069 11.648439 1.163970 9.303086 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933025 2.742839 4.174207 9.418350 2.165306 34 H 4.045906 3.318163 3.932661 11.087484 2.198709 35 H 2.826215 5.329315 7.218626 9.362323 2.845344 36 H 4.087161 5.565236 7.048312 11.108716 2.785481 37 H 3.283412 6.432118 8.037182 10.194965 3.518417 38 H 3.789549 1.955362 4.093502 9.699040 1.947386 39 H 5.312559 3.618573 5.026589 11.573664 2.720136 40 H 7.600212 6.119320 5.845831 15.090237 4.741281 41 H 7.617603 5.381892 5.939584 14.049540 4.727916 42 H 6.399729 3.239110 2.152532 12.829252 4.032850 43 H 3.362963 7.398798 8.745731 7.767970 5.879042 44 H 7.108888 2.106050 2.152872 11.809209 5.000804 45 H 4.118722 8.312894 9.932574 5.643974 7.164561 46 H 2.455534 5.721224 7.879258 5.665598 4.826097 47 H 5.858997 9.678202 11.442018 3.498388 8.941534 48 H 4.854203 7.586914 9.732310 3.503401 7.224486 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761919 4.829533 2.447150 4.710303 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563965 7.076570 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627009 6.184583 26 C 6.194403 6.714476 8.378526 6.636022 4.748973 27 C 5.233979 5.791942 7.081816 5.410641 4.130385 28 C 7.386265 7.832964 9.479927 7.714773 5.997410 29 C 6.598500 7.055418 8.351327 6.685479 5.518911 30 C 7.568435 7.989989 9.476287 7.744372 6.327921 31 C 8.945428 9.309612 10.775918 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656860 4.977994 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645316 5.738287 3.432396 5.414085 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647554 43 H 4.968837 5.511731 7.240145 5.807234 3.512405 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384030 6.906559 8.651703 6.939495 4.881944 46 H 4.577295 5.181749 6.231805 4.653698 3.718301 47 H 8.327266 8.741159 10.466011 8.688273 6.895608 48 H 7.057960 7.474638 8.593893 7.015687 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800898 4.352644 6.837764 4.569120 5.043400 22 C 6.691863 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844908 1.474387 9.298040 9.216259 25 C 4.952646 4.418290 7.270852 5.637827 5.159939 26 C 9.160857 9.208751 2.518006 10.530111 10.575914 27 C 8.135038 7.619914 2.489249 9.445292 8.997572 28 C 10.354926 10.202243 3.790253 11.718133 11.583961 29 C 9.456140 8.788647 3.771493 10.750169 10.157294 30 C 10.496200 10.022487 4.287724 11.826987 11.402488 31 C 11.842531 11.241083 5.720094 13.159600 12.612417 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902042 4.139859 4.791176 4.181588 5.135331 35 H 4.588928 3.870990 4.121352 5.613338 5.026835 36 H 3.402005 3.024749 5.370346 4.186846 3.872565 37 H 4.571191 4.651743 4.315640 5.534680 5.600017 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830638 7.109792 4.414801 5.398654 43 H 7.612517 8.387924 2.218439 8.951152 9.636121 44 H 5.844302 4.979467 7.978430 6.428707 5.631606 45 H 9.289296 9.603527 2.749890 10.658832 10.943142 46 H 7.369378 6.657676 2.675478 8.636581 8.025442 47 H 11.288153 11.233568 4.665551 12.659244 12.613425 48 H 9.790285 8.865467 4.638583 11.031533 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804308 2.546449 9.844817 0.000000 25 C 2.096058 7.722292 5.704810 7.931757 0.000000 26 C 8.866460 3.040589 11.151280 1.406465 9.065496 27 C 7.928710 3.785776 9.802041 1.406135 7.695581 28 C 9.885581 4.426587 12.256479 2.431518 9.867185 29 C 9.051137 4.970838 11.038163 2.431243 8.620515 30 C 9.976755 5.237712 12.213622 2.813531 9.671276 31 C 11.193330 6.646523 13.486263 4.245916 10.733943 32 H 4.986679 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871122 6.152573 4.633060 3.882066 34 H 2.658149 4.642354 5.125873 6.040115 4.151326 35 H 6.441963 4.883769 5.769504 4.927685 6.570755 36 H 6.205532 5.795620 4.359812 6.424046 6.645256 37 H 7.051432 4.633136 5.967352 5.385285 7.643518 38 H 3.709967 5.718069 5.167906 5.629197 3.182079 39 H 4.733813 7.337599 3.378697 7.476988 4.359051 40 H 5.075420 8.535149 2.164661 10.006482 6.379545 41 H 5.829384 9.484966 2.145790 9.896384 5.632466 42 H 1.080850 6.991690 5.196261 8.194220 3.154959 43 H 7.673280 1.079819 9.861363 2.953570 8.536806 44 H 3.140449 8.543305 6.307216 8.497093 1.081039 45 H 9.046921 2.744149 11.396701 2.166607 9.473594 46 H 7.308790 4.047834 8.896042 2.148702 6.968509 47 H 10.748580 5.087279 13.247584 3.414328 10.790029 48 H 9.353583 5.911640 11.188430 3.414062 8.690981 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733648 4.909778 6.823696 6.145386 7.008901 34 H 7.083212 6.476358 8.293757 7.780466 8.610061 35 H 6.262557 4.725542 7.206748 5.914077 7.064966 36 H 7.717619 6.398439 8.780438 7.641868 8.755378 37 H 6.541033 5.591909 7.645921 6.848169 7.787935 38 H 6.965597 5.254134 7.809382 6.323617 7.537071 39 H 8.870160 7.072742 9.756065 8.149012 9.442418 40 H 11.179348 10.263173 12.416467 11.595522 12.615824 41 H 11.280767 9.549394 12.217305 10.632504 11.929675 42 H 9.188350 8.482217 10.289102 9.661907 10.512509 43 H 2.932052 4.329676 4.271319 5.333231 5.317429 44 H 9.627914 8.110053 10.316011 8.910180 9.992703 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969285 2.632000 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483430 4.864427 4.903142 1.774367 38 H 8.700176 4.050710 2.602132 3.472969 3.491864 39 H 10.592183 4.314121 4.552821 4.598602 3.559432 40 H 13.975275 4.506071 6.160858 4.660336 6.484495 41 H 13.077555 5.801476 6.627303 6.136239 5.586592 42 H 11.776152 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722179 5.433225 5.936488 44 H 10.955828 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948294 7.113295 6.724858 46 H 4.608234 5.582590 4.415849 5.965815 3.871704 47 H 2.679506 8.980833 7.715779 9.136445 8.224857 48 H 2.681522 8.061401 6.627399 8.296543 6.131083 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535132 6.302391 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703640 43 H 6.827654 5.588286 6.718537 8.400806 9.375078 44 H 7.335236 8.394377 3.709958 4.758053 7.205004 45 H 8.026150 6.748365 7.500524 9.376273 11.218925 46 H 5.569765 4.982429 4.337209 6.054034 9.507589 47 H 9.765319 8.558175 8.841848 10.813942 13.319401 48 H 7.888278 7.263617 6.398456 8.119455 11.935397 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666845 0.000000 44 H 5.920342 4.170250 9.359243 0.000000 45 H 11.718163 9.246042 2.271327 10.118306 0.000000 46 H 8.531357 7.926987 4.798473 7.359530 4.300287 47 H 13.268183 11.104838 4.721839 11.245062 2.456556 48 H 10.575613 10.055081 6.354236 8.860004 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565784266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2799 2550. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1350 330. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000229 -0.000000768 -0.000000621 2 9 0.000000129 -0.000000859 -0.000000188 3 9 0.000000011 -0.000000097 -0.000000122 4 8 -0.000000075 0.000000379 0.000000141 5 7 -0.000000118 -0.000000436 0.000000760 6 7 0.000000137 0.000000067 -0.000000368 7 7 -0.000000232 -0.000000009 0.000001017 8 7 -0.000000264 -0.000000483 0.000001341 9 7 -0.000000074 0.000001224 0.000000083 10 6 -0.000000003 -0.000000059 -0.000000016 11 6 0.000000119 -0.000000129 -0.000000435 12 6 -0.000000016 -0.000000427 0.000000355 13 6 -0.000000036 -0.000000083 -0.000000087 14 6 0.000000145 0.000000232 -0.000000787 15 6 0.000000045 -0.000000292 -0.000000384 16 6 0.000000133 -0.000000437 -0.000000205 17 6 -0.000000014 0.000000293 0.000000104 18 6 0.000000176 -0.000000166 -0.000000264 19 6 0.000000101 -0.000000491 -0.000000096 20 6 0.000000040 0.000000327 0.000000002 21 6 -0.000000164 -0.000000664 0.000000990 22 6 0.000000173 -0.000000564 -0.000000582 23 6 -0.000000008 -0.000000079 -0.000000150 24 6 -0.000000034 0.000000146 -0.000000353 25 6 -0.000000361 -0.000000049 0.000001372 26 6 0.000000023 -0.000000041 -0.000000306 27 6 0.000000007 0.000000578 -0.000000093 28 6 0.000000073 0.000000238 -0.000000177 29 6 -0.000000177 0.000000837 -0.000000021 30 6 -0.000000056 0.000000705 -0.000000123 31 6 -0.000000111 0.000000963 0.000000046 32 1 0.000000188 -0.000000446 -0.000000593 33 1 -0.000000073 -0.000000403 0.000000373 34 1 0.000000022 -0.000000762 0.000000219 35 1 0.000000111 0.000000550 -0.000000671 36 1 0.000000172 0.000000310 -0.000000799 37 1 0.000000248 0.000000162 -0.000001103 38 1 -0.000000135 0.000000333 0.000000457 39 1 -0.000000108 0.000000601 0.000000145 40 1 0.000000112 -0.000000792 -0.000000243 41 1 -0.000000084 0.000000605 0.000000079 42 1 -0.000000122 -0.000001020 0.000000909 43 1 0.000000185 -0.000000807 -0.000000553 44 1 -0.000000389 0.000000154 0.000001606 45 1 0.000000145 -0.000000355 -0.000000434 46 1 -0.000000016 0.000000698 -0.000000069 47 1 0.000000069 0.000000128 -0.000000255 48 1 -0.000000123 0.000001188 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001606 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000019 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 90 DE= -1.96D-11 DEPred=-3.20D-11 R= 6.10D-01 Trust test= 6.10D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00100 0.00241 0.00292 0.00451 0.00583 Eigenvalues --- 0.00702 0.00957 0.01226 0.01422 0.01453 Eigenvalues --- 0.01749 0.01847 0.01933 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02188 0.02194 Eigenvalues --- 0.02204 0.02228 0.02233 0.02258 0.02387 Eigenvalues --- 0.02444 0.02634 0.02732 0.02874 0.03815 Eigenvalues --- 0.04745 0.04885 0.05192 0.05529 0.05607 Eigenvalues --- 0.05622 0.05824 0.05967 0.06404 0.07199 Eigenvalues --- 0.07835 0.08084 0.08297 0.09427 0.12314 Eigenvalues --- 0.14015 0.15160 0.15388 0.15966 0.15996 Eigenvalues --- 0.16001 0.16005 0.16009 0.16009 0.16013 Eigenvalues --- 0.16020 0.16107 0.16113 0.16443 0.17386 Eigenvalues --- 0.18060 0.18716 0.20168 0.21028 0.21963 Eigenvalues --- 0.22434 0.22723 0.23105 0.23998 0.24123 Eigenvalues --- 0.24177 0.24468 0.24835 0.24958 0.25052 Eigenvalues --- 0.25172 0.25704 0.25760 0.26094 0.26490 Eigenvalues --- 0.27067 0.27326 0.28203 0.29191 0.30826 Eigenvalues --- 0.31763 0.31959 0.33233 0.34246 0.34437 Eigenvalues --- 0.34537 0.34658 0.34719 0.34854 0.35199 Eigenvalues --- 0.35293 0.35437 0.35505 0.35537 0.35576 Eigenvalues --- 0.35643 0.35698 0.35752 0.36015 0.36140 Eigenvalues --- 0.36186 0.40458 0.40992 0.41659 0.41986 Eigenvalues --- 0.42340 0.42877 0.43948 0.44634 0.45468 Eigenvalues --- 0.45686 0.46154 0.46695 0.46970 0.47137 Eigenvalues --- 0.47264 0.47961 0.49316 0.49627 0.51091 Eigenvalues --- 0.51521 0.52914 0.53634 0.54839 0.59553 Eigenvalues --- 0.62557 0.63983 1.25472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.60566687D-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: 0.85324 0.14676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 -0.00000 0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 -0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 -0.00000 0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 -0.00000 0.00000 2.45321 R11 2.61599 0.00000 -0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 -0.00000 0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90973 0.00000 -0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 -0.00000 0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 -0.00000 0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 -0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 0.00000 2.06065 R27 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R28 2.06616 0.00000 -0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 -0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 -0.00000 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0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00275 -0.00000 -0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 -0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.090447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801148 2.573670 2 9 0 -3.571808 -1.088427 1.762078 3 9 0 -7.055756 -1.114355 -1.388144 4 8 0 -0.881492 0.248938 -1.298832 5 7 0 -2.097695 2.061159 0.693424 6 7 0 1.545450 -1.031312 0.247034 7 7 0 -1.780920 2.763220 -0.430101 8 7 0 -3.429269 3.811263 0.714015 9 7 0 8.644188 1.043181 -1.642077 10 6 0 -1.567085 -0.226786 -0.158140 11 6 0 -0.895876 -1.588491 0.252277 12 6 0 -1.417773 0.807716 0.993748 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813846 -2.555120 -0.943449 15 6 0 0.473756 -1.417739 0.869467 16 6 0 -3.985248 -0.883650 0.479319 17 6 0 -3.549057 -0.283565 -1.777165 18 6 0 2.657254 -1.002421 1.071297 19 6 0 -5.327664 -1.107729 0.209042 20 6 0 -4.888878 -0.495675 -2.100924 21 6 0 -3.082337 2.703245 1.354391 22 6 0 2.414601 -1.387441 2.368538 23 6 0 -5.757330 -0.904318 -1.097018 24 6 0 3.950184 -0.573004 0.507603 25 6 0 -2.610168 3.797926 -0.369613 26 6 0 5.138496 -0.616837 1.258695 27 6 0 4.007934 -0.103706 -0.816648 28 6 0 6.344643 -0.202548 0.711589 29 6 0 5.210072 0.312438 -1.373784 30 6 0 6.390326 0.267283 -0.612925 31 6 0 7.633467 0.695275 -1.181391 32 1 0 -1.542249 -2.027667 1.017403 33 1 0 -0.355614 1.018412 1.134288 34 1 0 -1.835896 0.425660 1.924256 35 1 0 -0.157223 -2.147940 -1.712952 36 1 0 -1.803881 -2.721147 -1.375102 37 1 0 -0.415028 -3.519416 -0.617065 38 1 0 -1.049490 1.210154 -1.366284 39 1 0 -2.849502 0.027224 -2.543517 40 1 0 -6.008121 -1.427817 0.988362 41 1 0 -5.258937 -0.349821 -3.109120 42 1 0 -3.501923 2.336906 2.280663 43 1 0 3.102667 -1.446908 3.198621 44 1 0 -2.616097 4.564908 -1.131420 45 1 0 5.127386 -0.983406 2.279594 46 1 0 3.094378 -0.069945 -1.398033 47 1 0 7.254724 -0.241975 1.300114 48 1 0 5.242795 0.674075 -2.395803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676225 4.288999 6.323613 0.000000 5 N 5.154891 3.637984 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755652 3.149411 4.799495 7 N 6.022562 4.779970 6.616444 2.808074 1.362184 8 N 7.241519 5.012556 6.467782 4.820050 2.199176 9 N 9.388878 12.859339 15.849533 9.564896 11.039878 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392176 2.404640 3.867677 12 C 3.742965 2.970784 6.415186 2.419867 1.457260 13 C 5.059764 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260098 1.363208 3.601203 3.752050 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020177 4.439160 5.669026 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039663 3.844811 6.154968 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195342 5.921121 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000753 7.643281 11.181129 5.223399 6.599257 25 C 7.163520 5.417130 6.703071 4.055501 2.099770 26 C 4.730119 8.737573 12.488117 6.597785 7.736514 27 C 4.997735 8.066721 11.124444 4.925784 6.651742 28 C 6.107512 10.011209 13.594519 7.514164 8.740582 29 C 6.318622 9.429606 12.348542 6.092356 7.793256 30 C 6.798876 10.330669 13.539092 7.304119 8.773315 31 C 8.227311 11.721936 14.801715 8.527458 10.003803 32 H 2.781433 2.357080 6.084370 3.314283 4.139080 33 H 3.353850 3.895741 7.470158 2.605516 2.077626 34 H 3.475209 2.309145 6.371073 3.366068 2.063575 35 H 4.395666 4.985759 6.983091 2.537929 5.222317 36 H 4.792827 3.953890 5.492189 3.110952 5.218773 37 H 3.807222 4.640613 7.104798 3.857835 5.974242 38 H 5.275999 4.629493 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896139 40 H 6.953445 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501419 42 H 5.941743 3.465072 6.164502 4.902964 2.137105 43 H 2.458085 6.836724 11.150900 6.243117 6.754726 44 H 8.099243 6.422298 7.213218 4.654512 3.141266 45 H 4.460954 8.715207 12.723930 7.101438 7.999194 46 H 4.925314 7.447258 10.203730 3.989871 5.989443 47 H 6.807331 10.869393 14.586899 8.555322 9.650919 48 H 7.140769 9.904121 12.468689 6.236263 8.083942 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958192 2.263724 0.000000 9 N 7.633109 10.635333 12.608799 0.000000 10 C 3.240262 3.009955 4.531471 10.396393 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566553 2.446062 3.625694 10.404138 1.555421 13 C 4.692807 3.474082 4.457981 11.854982 1.542536 14 C 3.050494 5.429871 7.079439 10.143484 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733541 12.950508 2.585603 17 C 5.532677 3.771445 4.794575 12.265959 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467456 19 C 6.873644 5.288870 5.296734 14.257129 3.879799 20 C 6.870254 4.803276 5.348277 13.628005 3.857593 21 C 6.048931 2.209455 1.325951 12.216629 3.628887 22 C 2.320137 6.531674 7.994672 7.797481 4.856444 23 C 7.426520 5.450455 5.562052 14.542819 4.347263 24 C 2.461847 6.697406 8.586078 5.409885 5.568064 25 C 6.400856 1.327376 1.358438 11.656257 4.163058 26 C 3.755693 7.883853 9.659779 4.843554 6.864719 27 C 2.838256 6.471439 8.542945 4.846807 5.615124 28 C 4.892332 8.724907 10.565985 3.518451 7.959425 29 C 4.226366 7.467988 9.551905 3.521238 6.906403 30 C 5.089077 8.545899 10.523546 2.596356 7.985695 31 C 6.487330 9.668067 11.648436 1.163970 9.303085 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933024 2.742839 4.174207 9.418346 2.165306 34 H 4.045905 3.318163 3.932661 11.087481 2.198709 35 H 2.826215 5.329315 7.218626 9.362324 2.845344 36 H 4.087161 5.565236 7.048311 11.108717 2.785481 37 H 3.283413 6.432118 8.037181 10.194967 3.518417 38 H 3.789549 1.955363 4.093502 9.699039 1.947386 39 H 5.312558 3.618573 5.026589 11.573664 2.720136 40 H 7.600212 6.119319 5.845828 15.090236 4.741281 41 H 7.617603 5.381892 5.939585 14.049539 4.727916 42 H 6.399728 3.239110 2.152532 12.829249 4.032850 43 H 3.362963 7.398800 8.745732 7.767970 5.879042 44 H 7.108888 2.106050 2.152872 11.809207 5.000803 45 H 4.118721 8.312903 9.932584 5.643975 7.164563 46 H 2.455535 5.721211 7.879245 5.665598 4.826093 47 H 5.858997 9.678208 11.442026 3.498388 8.941535 48 H 4.854204 7.586902 9.732297 3.503401 7.224482 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459648 5.944433 4.303326 2.231790 19 C 4.457999 4.424019 2.457947 4.878292 5.847114 20 C 4.761919 4.829533 2.447150 4.710303 6.199296 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934240 4.625566 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563964 7.076570 5.360067 3.595841 25 C 5.686742 3.495985 4.290462 6.627009 6.184583 26 C 6.194403 6.714478 8.378526 6.636019 4.748972 27 C 5.233979 5.791936 7.081814 5.410644 4.130385 28 C 7.386265 7.832966 9.479927 7.714772 5.997409 29 C 6.598500 7.055412 8.351325 6.685482 5.518911 30 C 7.568435 7.989987 9.476287 7.744372 6.327921 31 C 8.945428 9.309609 10.775917 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656859 4.977994 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968837 5.511731 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384029 6.906564 8.651705 6.939490 4.881944 46 H 4.577295 5.181739 6.231802 4.653704 3.718302 47 H 8.327265 8.741163 10.466012 8.688270 6.895608 48 H 7.057961 7.474630 8.593890 7.015692 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800897 4.352644 6.837763 4.569119 5.043400 22 C 6.691863 7.346470 1.374756 8.042658 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844907 1.474387 9.298040 9.216259 25 C 4.952644 4.418290 7.270852 5.637826 5.159939 26 C 9.160858 9.208751 2.518006 10.530112 10.575914 27 C 8.135036 7.619913 2.489249 9.445290 8.997571 28 C 10.354926 10.202243 3.790253 11.718134 11.583961 29 C 9.456138 8.788645 3.771493 10.750168 10.157292 30 C 10.496199 10.022487 4.287724 11.826986 11.402487 31 C 11.842530 11.241082 5.720093 13.159599 12.612416 32 H 2.750737 3.857302 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902042 4.139860 4.791175 4.181589 5.135332 35 H 4.588928 3.870990 4.121351 5.613339 5.026835 36 H 3.402005 3.024748 5.370346 4.186847 3.872564 37 H 4.571192 4.651742 4.315640 5.534680 5.600017 38 H 4.050795 2.940724 4.957544 5.114392 4.265026 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721616 4.830638 7.109791 4.414800 5.398655 43 H 7.612517 8.387924 2.218439 8.951152 9.636121 44 H 5.844300 4.979467 7.978430 6.428705 5.631605 45 H 9.289297 9.603528 2.749890 10.658833 10.943143 46 H 7.369375 6.657673 2.675478 8.636579 8.025440 47 H 11.288155 11.233569 4.665551 12.659244 12.613426 48 H 9.790282 8.865464 4.638582 11.031530 10.203238 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804307 2.546449 9.844817 0.000000 25 C 2.096058 7.722293 5.704809 7.931757 0.000000 26 C 8.866464 3.040589 11.151281 1.406465 9.065501 27 C 7.928703 3.785775 9.802040 1.406135 7.695574 28 C 9.885584 4.426587 12.256480 2.431518 9.867190 29 C 9.051129 4.970837 11.038162 2.431243 8.620507 30 C 9.976752 5.237712 12.213622 2.813531 9.671274 31 C 11.193327 6.646523 13.486262 4.245916 10.733941 32 H 4.986678 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871123 6.152573 4.633059 3.882066 34 H 2.658149 4.642354 5.125874 6.040113 4.151326 35 H 6.441963 4.883769 5.769504 4.927685 6.570755 36 H 6.205531 5.795620 4.359812 6.424046 6.645256 37 H 7.051432 4.633135 5.967352 5.385285 7.643518 38 H 3.709967 5.718070 5.167906 5.629196 3.182080 39 H 4.733813 7.337599 3.378697 7.476988 4.359052 40 H 5.075418 8.535149 2.164662 10.006482 6.379543 41 H 5.829385 9.484966 2.145790 9.896383 5.632466 42 H 1.080850 6.991691 5.196261 8.194219 3.154959 43 H 7.673281 1.079819 9.861363 2.953570 8.536807 44 H 3.140449 8.543307 6.307215 8.497093 1.081039 45 H 9.046930 2.744150 11.396702 2.166607 9.473605 46 H 7.308778 4.047833 8.896040 2.148702 6.968495 47 H 10.748586 5.087279 13.247585 3.414328 10.790037 48 H 9.353572 5.911639 11.188428 3.414062 8.690968 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832350 6.153852 8.101088 7.535762 8.417275 33 H 5.733651 4.909771 6.823698 6.145379 7.008898 34 H 7.083214 6.476352 8.293758 7.780460 8.610059 35 H 6.262555 4.725546 7.206747 5.914081 7.064967 36 H 7.717616 6.398442 8.780436 7.641870 8.755379 37 H 6.541029 5.591914 7.645919 6.848174 7.787936 38 H 6.965600 5.254129 7.809385 6.323612 7.537070 39 H 8.870160 7.072740 9.756065 8.149010 9.442417 40 H 11.179349 10.263172 12.416467 11.595520 12.615823 41 H 11.280767 9.549392 12.217306 10.632503 11.929674 42 H 9.188354 8.482209 10.289104 9.661900 10.512506 43 H 2.932052 4.329675 4.271319 5.333230 5.317428 44 H 9.627920 8.110045 10.316016 8.910172 9.992702 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324193 3.271140 0.000000 34 H 9.969282 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730626 4.559516 1.776004 37 H 9.102766 2.483430 4.864426 4.903142 1.774367 38 H 8.700174 4.050710 2.602132 3.472969 3.491864 39 H 10.592182 4.314121 4.552822 4.598602 3.559431 40 H 13.975274 4.506072 6.160858 4.660336 6.484496 41 H 13.077554 5.801476 6.627303 6.136240 5.586591 42 H 11.776148 4.948297 3.598870 2.560377 6.873851 43 H 6.655945 5.164324 4.722180 5.433225 5.936487 44 H 10.955826 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867870 5.948301 7.113300 6.724853 46 H 4.608234 5.582590 4.415837 5.965806 3.871711 47 H 2.679506 8.980833 7.715783 9.136447 8.224854 48 H 2.681522 8.061402 6.627389 8.296535 6.131089 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164184 4.713443 2.454637 0.000000 40 H 4.993426 6.183436 6.090260 4.956631 0.000000 41 H 4.535131 6.302390 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388228 4.703638 43 H 6.827653 5.588285 6.718538 8.400806 9.375078 44 H 7.335235 8.394377 3.709959 4.758053 7.205002 45 H 8.026145 6.748358 7.500529 9.376274 11.218926 46 H 5.569770 4.982439 4.337201 6.054031 9.507586 47 H 9.765316 8.558171 8.841851 10.813943 13.319402 48 H 7.888283 7.263625 6.398449 8.119452 11.935395 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531269 7.666845 0.000000 44 H 5.920342 4.170250 9.359245 0.000000 45 H 11.718164 9.246050 2.271328 10.118317 0.000000 46 H 8.531355 7.926974 4.798472 7.359516 4.300287 47 H 13.268183 11.104844 4.721840 11.245070 2.456556 48 H 10.575611 10.055070 6.354235 8.859990 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566529629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1627 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3401 458. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 -0.000000805 -0.000000529 2 9 0.000000134 -0.000000857 -0.000000196 3 9 0.000000053 -0.000000087 -0.000000118 4 8 -0.000000069 0.000000340 0.000000132 5 7 -0.000000155 -0.000000405 0.000000774 6 7 0.000000106 0.000000043 -0.000000304 7 7 -0.000000215 0.000000019 0.000000948 8 7 -0.000000253 -0.000000517 0.000001360 9 7 -0.000000172 0.000001188 0.000000128 10 6 0.000000036 -0.000000070 -0.000000003 11 6 0.000000108 -0.000000145 -0.000000456 12 6 -0.000000027 -0.000000442 0.000000331 13 6 0.000000033 -0.000000081 -0.000000010 14 6 0.000000167 0.000000235 -0.000000780 15 6 0.000000179 -0.000000226 -0.000000506 16 6 0.000000048 -0.000000469 -0.000000138 17 6 -0.000000066 0.000000309 0.000000009 18 6 0.000000079 -0.000000137 -0.000000413 19 6 0.000000063 -0.000000479 -0.000000195 20 6 -0.000000047 0.000000305 0.000000028 21 6 -0.000000199 -0.000000638 0.000001013 22 6 0.000000188 -0.000000581 -0.000000527 23 6 0.000000041 -0.000000086 -0.000000081 24 6 0.000000034 0.000000134 -0.000000267 25 6 -0.000000336 -0.000000080 0.000001387 26 6 0.000000025 -0.000000016 -0.000000336 27 6 -0.000000053 0.000000544 -0.000000074 28 6 0.000000012 0.000000219 -0.000000113 29 6 -0.000000175 0.000000841 -0.000000076 30 6 -0.000000084 0.000000677 -0.000000053 31 6 0.000000099 0.000001039 -0.000000060 32 1 0.000000170 -0.000000452 -0.000000573 33 1 -0.000000047 -0.000000398 0.000000375 34 1 0.000000007 -0.000000779 0.000000237 35 1 0.000000107 0.000000551 -0.000000665 36 1 0.000000154 0.000000309 -0.000000805 37 1 0.000000244 0.000000168 -0.000001103 38 1 -0.000000142 0.000000376 0.000000462 39 1 -0.000000076 0.000000615 0.000000123 40 1 0.000000141 -0.000000785 -0.000000255 41 1 -0.000000072 0.000000610 0.000000079 42 1 -0.000000121 -0.000001020 0.000000905 43 1 0.000000199 -0.000000811 -0.000000527 44 1 -0.000000388 0.000000161 0.000001602 45 1 0.000000146 -0.000000335 -0.000000445 46 1 -0.000000029 0.000000687 -0.000000089 47 1 0.000000076 0.000000146 -0.000000260 48 1 -0.000000112 0.000001187 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001602 RMS 0.000000465 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 0.000000022 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 91 DE= 4.55D-12 DEPred=-1.09D-12 R=-4.17D+00 Trust test=-4.17D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00241 0.00307 0.00467 0.00577 Eigenvalues --- 0.00702 0.00956 0.01215 0.01421 0.01455 Eigenvalues --- 0.01748 0.01843 0.01931 0.02000 0.02018 Eigenvalues --- 0.02082 0.02091 0.02111 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02188 0.02195 Eigenvalues --- 0.02204 0.02228 0.02233 0.02259 0.02382 Eigenvalues --- 0.02444 0.02633 0.02723 0.02879 0.03816 Eigenvalues --- 0.04745 0.04873 0.05192 0.05529 0.05607 Eigenvalues --- 0.05623 0.05825 0.05951 0.06409 0.07177 Eigenvalues --- 0.07818 0.08086 0.08290 0.09419 0.12294 Eigenvalues --- 0.13924 0.15118 0.15319 0.15954 0.15992 Eigenvalues --- 0.16001 0.16005 0.16007 0.16009 0.16014 Eigenvalues --- 0.16019 0.16103 0.16119 0.16447 0.17386 Eigenvalues --- 0.18070 0.18698 0.19993 0.20827 0.21960 Eigenvalues --- 0.22430 0.22714 0.23073 0.23964 0.24116 Eigenvalues --- 0.24153 0.24466 0.24826 0.24937 0.25031 Eigenvalues --- 0.25169 0.25711 0.25767 0.26108 0.26508 Eigenvalues --- 0.27100 0.27352 0.28171 0.29167 0.30803 Eigenvalues --- 0.31720 0.31974 0.33109 0.34242 0.34434 Eigenvalues --- 0.34540 0.34659 0.34721 0.34843 0.35198 Eigenvalues --- 0.35293 0.35436 0.35508 0.35537 0.35571 Eigenvalues --- 0.35643 0.35715 0.35750 0.36010 0.36128 Eigenvalues --- 0.36167 0.40439 0.40969 0.41737 0.41960 Eigenvalues --- 0.42443 0.42873 0.44049 0.44504 0.45451 Eigenvalues --- 0.45695 0.46157 0.46609 0.46981 0.47144 Eigenvalues --- 0.47216 0.48010 0.49365 0.49593 0.51082 Eigenvalues --- 0.51519 0.52985 0.53594 0.54845 0.59511 Eigenvalues --- 0.62495 0.63949 1.25472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.04601742D-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= 9.93483917D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 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1.87876 A3 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 -0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 -0.00000 0.00000 0.00000 0.00000 1.92374 A31 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 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0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 0.00001 0.00001 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 -0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 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0.00000 0.00000 0.00000 3.13882 D30 -0.90671 -0.00000 0.00000 0.00000 0.00000 -0.90671 D31 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D32 -2.97088 -0.00000 0.00000 0.00000 0.00000 -2.97088 D33 -2.97440 -0.00000 0.00000 0.00000 0.00000 -2.97440 D34 -0.80319 0.00000 0.00000 0.00000 0.00000 -0.80319 D35 1.24461 -0.00000 0.00000 0.00000 0.00000 1.24461 D36 1.18753 -0.00000 0.00000 0.00000 0.00000 1.18753 D37 -2.92445 0.00000 0.00000 0.00000 0.00000 -2.92445 D38 -0.87665 -0.00000 0.00000 0.00000 0.00000 -0.87665 D39 1.15717 0.00000 0.00000 -0.00000 -0.00000 1.15717 D40 -0.92874 -0.00000 0.00000 -0.00000 -0.00000 -0.92874 D41 -3.02844 0.00000 0.00000 -0.00000 -0.00000 -3.02844 D42 -3.07933 0.00000 0.00000 -0.00000 -0.00000 -3.07933 D43 1.11795 -0.00000 0.00000 -0.00000 -0.00000 1.11795 D44 -0.98175 0.00000 0.00000 -0.00000 -0.00000 -0.98176 D45 -0.97061 0.00000 0.00000 -0.00000 -0.00000 -0.97061 D46 -3.05652 -0.00000 0.00000 -0.00000 -0.00000 -3.05652 D47 1.12697 0.00000 0.00000 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0.00000 -2.13185 D66 0.97407 -0.00000 0.00000 0.00000 0.00000 0.97407 D67 -0.07106 -0.00000 0.00000 0.00000 0.00000 -0.07106 D68 3.03486 0.00000 0.00000 0.00000 0.00000 3.03486 D69 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D70 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D71 3.13616 -0.00000 0.00000 0.00000 0.00000 3.13616 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D74 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D75 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00426 D76 -3.12930 -0.00000 0.00000 -0.00000 -0.00000 -3.12930 D77 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D78 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D79 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D80 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D81 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D82 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D83 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00825 0.00000 0.00000 0.00000 0.00000 -0.00825 D85 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D86 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13631 D87 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D88 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -3.05551 -0.00000 0.00000 -0.00005 -0.00005 -3.05556 D90 0.08706 -0.00000 0.00000 -0.00005 -0.00005 0.08701 D91 0.09070 -0.00000 0.00000 -0.00005 -0.00005 0.09065 D92 -3.04991 -0.00000 0.00000 -0.00005 -0.00005 -3.04997 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 -0.00001 -0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.768879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801163 2.573661 2 9 0 -3.571807 -1.088436 1.762074 3 9 0 -7.055758 -1.114346 -1.388144 4 8 0 -0.881494 0.248942 -1.298833 5 7 0 -2.097694 2.061157 0.693432 6 7 0 1.545450 -1.031312 0.247029 7 7 0 -1.780918 2.763222 -0.430090 8 7 0 -3.429264 3.811263 0.714033 9 7 0 8.644190 1.043177 -1.642077 10 6 0 -1.567085 -0.226786 -0.158142 11 6 0 -0.895876 -1.588492 0.252269 12 6 0 -1.417773 0.807711 0.993750 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813847 -2.555117 -0.943461 15 6 0 0.473756 -1.417743 0.869460 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549060 -0.283556 -1.777165 18 6 0 2.657254 -1.002423 1.071294 19 6 0 -5.327665 -1.107729 0.209041 20 6 0 -4.888882 -0.495664 -2.100923 21 6 0 -3.082333 2.703241 1.354403 22 6 0 2.414600 -1.387452 2.368532 23 6 0 -5.757332 -0.904311 -1.097018 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610165 3.797929 -0.369596 26 6 0 5.138485 -0.616784 1.258713 27 6 0 4.007944 -0.103756 -0.816666 28 6 0 6.344633 -0.202497 0.711607 29 6 0 5.210082 0.312387 -1.373803 30 6 0 6.390327 0.267281 -0.612926 31 6 0 7.633468 0.695272 -1.181392 32 1 0 -1.542249 -2.027671 1.017393 33 1 0 -0.355613 1.018405 1.134291 34 1 0 -1.835896 0.425652 1.924257 35 1 0 -0.157224 -2.147934 -1.712962 36 1 0 -1.803882 -2.721142 -1.375115 37 1 0 -0.415029 -3.519414 -0.617080 38 1 0 -1.049491 1.210159 -1.366280 39 1 0 -2.849506 0.027237 -2.543516 40 1 0 -6.008121 -1.427821 0.988360 41 1 0 -5.258941 -0.349804 -3.109117 42 1 0 -3.501918 2.336899 2.280674 43 1 0 3.102667 -1.446929 3.198614 44 1 0 -2.616093 4.564914 -1.131400 45 1 0 5.127368 -0.983308 2.279628 46 1 0 3.094395 -0.070033 -1.398066 47 1 0 7.254706 -0.241882 1.300147 48 1 0 5.242813 0.673984 -2.395836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676226 4.289000 6.323612 0.000000 5 N 5.154893 3.637986 6.244933 2.955060 0.000000 6 N 2.575968 5.337128 8.755653 3.149412 4.799493 7 N 6.022563 4.779972 6.616445 2.808075 1.362184 8 N 7.241520 5.012560 6.467785 4.820051 2.199176 9 N 9.388879 12.859339 15.849536 9.564899 11.039880 10 C 3.913959 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742966 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923026 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155933 7.866537 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504370 17 C 6.303255 3.629678 3.624705 2.761931 3.702431 18 C 2.554503 6.267836 10.020178 4.439161 5.669023 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039664 3.844815 6.154970 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195343 5.921120 23 C 7.526503 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643279 11.181130 5.223400 6.599254 25 C 7.163520 5.417134 6.703073 4.055501 2.099770 26 C 4.730119 8.737563 12.488114 6.597778 7.736485 27 C 4.997736 8.066729 11.124450 4.925798 6.651771 28 C 6.107512 10.011201 13.594517 7.514158 8.740556 29 C 6.318623 9.429613 12.348547 6.092368 7.793282 30 C 6.798877 10.330668 13.539094 7.304121 8.773315 31 C 8.227313 11.721937 14.801718 8.527461 10.003805 32 H 2.781432 2.357078 6.084370 3.314283 4.139080 33 H 3.353852 3.895741 7.470158 2.605517 2.077627 34 H 3.475210 2.309145 6.371072 3.366068 2.063575 35 H 4.395666 4.985759 6.983093 2.537929 5.222317 36 H 4.792826 3.953889 5.492192 3.110952 5.218773 37 H 3.807220 4.640611 7.104799 3.857835 5.974243 38 H 5.276000 4.629494 6.440424 0.978115 2.462791 39 H 6.519097 4.506057 4.508953 2.339115 3.896137 40 H 6.953442 2.578651 2.616024 5.858762 5.248942 41 H 8.398246 5.207735 2.602850 4.774690 5.501418 42 H 5.941743 3.465076 6.164503 4.902964 2.137105 43 H 2.458085 6.836721 11.150900 6.243120 6.754728 44 H 8.099244 6.422301 7.213220 4.654512 3.141266 45 H 4.460954 8.715191 12.723925 7.101425 7.999143 46 H 4.925316 7.447273 10.203740 3.989898 5.989501 47 H 6.807331 10.869380 14.586895 8.555312 9.650879 48 H 7.140770 9.904134 12.468698 6.236282 8.083988 6 7 8 9 10 6 N 0.000000 7 N 5.091336 0.000000 8 N 6.958189 2.263725 0.000000 9 N 7.633109 10.635335 12.608800 0.000000 10 C 3.240262 3.009955 4.531472 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566551 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474083 4.457984 11.854984 1.542537 14 C 3.050496 5.429872 7.079441 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357269 4.733545 12.950510 2.585603 17 C 5.532678 3.771445 4.794576 12.265962 2.559821 18 C 1.384325 6.010957 7.768198 6.884059 4.467456 19 C 6.873644 5.288872 5.296738 14.257131 3.879800 20 C 6.870256 4.803276 5.348278 13.628008 3.857593 21 C 6.048929 2.209455 1.325951 12.216630 3.628888 22 C 2.320136 6.531674 7.994670 7.797483 4.856444 23 C 7.426521 5.450455 5.562054 14.542821 4.347264 24 C 2.461847 6.697402 8.586073 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656259 4.163059 26 C 3.755695 7.883822 9.659741 4.843555 6.864710 27 C 2.838254 6.471471 8.542978 4.846807 5.615135 28 C 4.892333 8.724880 10.565951 3.518451 7.959418 29 C 4.226365 7.468017 9.551937 3.521239 6.906413 30 C 5.089077 8.545900 10.523544 2.596356 7.985696 31 C 6.487330 9.668069 11.648437 1.163970 9.303086 32 H 3.334677 5.010472 6.143778 10.966605 2.150741 33 H 2.933021 2.742840 4.174206 9.418349 2.165306 34 H 4.045903 3.318163 3.932661 11.087483 2.198709 35 H 2.826218 5.329315 7.218627 9.362323 2.845344 36 H 4.087162 5.565236 7.048313 11.108716 2.785481 37 H 3.283415 6.432118 8.037182 10.194965 3.518417 38 H 3.789548 1.955363 4.093503 9.699041 1.947386 39 H 5.312561 3.618572 5.026589 11.573667 2.720136 40 H 7.600212 6.119321 5.845833 15.090237 4.741281 41 H 7.617605 5.381892 5.939585 14.049543 4.727916 42 H 6.399725 3.239110 2.152532 12.829250 4.032851 43 H 3.362963 7.398802 8.745733 7.767973 5.879043 44 H 7.108886 2.106050 2.152872 11.809209 5.000804 45 H 4.118725 8.312850 9.932519 5.643974 7.164548 46 H 2.455530 5.721276 7.879311 5.665598 4.826115 47 H 5.858999 9.678165 11.441972 3.498389 8.941523 48 H 4.854201 7.586955 9.732354 3.503402 7.224498 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507791 17 C 3.586202 3.662133 1.400478 3.651909 4.947126 18 C 3.693103 4.459646 5.944433 4.303328 2.231791 19 C 4.457999 4.424018 2.457947 4.878293 5.847114 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663142 6.170619 5.464746 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554167 24 C 4.957893 5.563962 7.076570 5.360069 3.595841 25 C 5.686742 3.495985 4.290464 6.627010 6.184583 26 C 6.194406 6.714455 8.378520 6.636035 4.748974 27 C 5.233977 5.791958 7.081823 5.410629 4.130383 28 C 7.386267 7.832947 9.479922 7.714784 5.997411 29 C 6.598498 7.055432 8.351333 6.685469 5.518910 30 C 7.568435 7.989987 9.476288 7.744373 6.327921 31 C 8.945428 9.309611 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091937 3.479493 4.158977 2.587046 34 H 2.781358 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977996 40 H 5.167465 5.105774 3.433306 5.655370 6.482975 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129774 2.887603 3.960047 6.446130 5.647553 43 H 4.968836 5.511733 7.240146 5.807232 3.512404 44 H 6.537438 4.479822 5.093921 7.346989 7.024443 45 H 6.384034 6.906525 8.651694 6.939518 4.881947 46 H 4.577291 5.181783 6.231818 4.653672 3.718299 47 H 8.327268 8.741134 10.466003 8.688290 6.895609 48 H 7.057957 7.474663 8.593903 7.015669 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866500 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800900 4.352644 6.837760 4.569121 5.043401 22 C 6.691861 7.346471 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941560 7.844909 1.474387 9.298040 9.216260 25 C 4.952647 4.418291 7.270849 5.637828 5.159940 26 C 9.160851 9.208748 2.518006 10.530106 10.575912 27 C 8.135044 7.619921 2.489249 9.445297 8.997578 28 C 10.354920 10.202240 3.790253 11.718129 11.583959 29 C 9.456145 8.788653 3.771493 10.750174 10.157299 30 C 10.496200 10.022489 4.287725 11.826987 11.402490 31 C 11.842531 11.241085 5.720094 13.159601 12.612419 32 H 2.750736 3.857303 4.323177 3.978580 4.823992 33 H 4.149828 4.513290 3.628372 5.486150 5.771442 34 H 2.902041 4.139859 4.791173 4.181587 5.135330 35 H 4.588929 3.870992 4.121354 5.613340 5.026838 36 H 3.402006 3.024751 5.370348 4.186848 3.872567 37 H 4.571191 4.651744 4.315643 5.534681 5.600019 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721619 4.830638 7.109787 4.414802 5.398655 43 H 7.612516 8.387925 2.218439 8.951151 9.636122 44 H 5.844303 4.979468 7.978427 6.428708 5.631606 45 H 9.289285 9.603521 2.749891 10.658823 10.943138 46 H 7.369389 6.657688 2.675478 8.636591 8.025452 47 H 11.288145 11.233564 4.665551 12.659236 12.613422 48 H 9.790294 8.865476 4.638583 11.031541 10.203249 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116593 8.889541 0.000000 24 C 7.804303 2.546449 9.844818 0.000000 25 C 2.096058 7.722292 5.704811 7.931753 0.000000 26 C 8.866430 3.040588 11.151277 1.406466 9.065465 27 C 7.928733 3.785777 9.802046 1.406135 7.695608 28 C 9.885554 4.426587 12.256477 2.431518 9.867158 29 C 9.051157 4.970839 11.038168 2.431243 8.620539 30 C 9.976752 5.237713 12.213624 2.813532 9.671274 31 C 11.193328 6.646524 13.486264 4.245917 10.733942 32 H 4.986679 4.229907 4.847639 5.704626 6.082911 33 H 3.212806 3.871122 6.152573 4.633056 3.882065 34 H 2.658149 4.642353 5.125872 6.040111 4.151326 35 H 6.441964 4.883770 5.769506 4.927687 6.570756 36 H 6.205533 5.795620 4.359814 6.424048 6.645257 37 H 7.051433 4.633136 5.967354 5.385288 7.643519 38 H 3.709968 5.718071 5.167907 5.629196 3.182080 39 H 4.733813 7.337600 3.378697 7.476990 4.359051 40 H 5.075421 8.535147 2.164662 10.006481 6.379546 41 H 5.829384 9.484967 2.145790 9.896386 5.632466 42 H 1.080850 6.991688 5.196262 8.194214 3.154959 43 H 7.673281 1.079819 9.861363 2.953571 8.536809 44 H 3.140449 8.543305 6.307217 8.497089 1.081039 45 H 9.046871 2.744147 11.396696 2.166607 9.473543 46 H 7.308838 4.047836 8.896052 2.148702 6.968564 47 H 10.748538 5.087279 13.247579 3.414329 10.789986 48 H 9.353622 5.911642 11.188438 3.414062 8.691027 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101090 7.535759 8.417275 33 H 5.733624 4.909797 6.823676 6.145401 7.008899 34 H 7.083192 6.476372 8.293741 7.780478 8.610059 35 H 6.262571 4.725530 7.206760 5.914066 7.064967 36 H 7.717631 6.398429 8.780448 7.641858 8.755379 37 H 6.541054 5.591891 7.645939 6.848154 7.787937 38 H 6.965583 5.254150 7.809371 6.323631 7.537072 39 H 8.870158 7.072749 9.756064 8.149018 9.442421 40 H 11.179342 10.263178 12.416462 11.595526 12.615823 41 H 11.280766 9.549399 12.217305 10.632510 11.929678 42 H 9.188320 8.482237 10.289075 9.661926 10.512505 43 H 2.932050 4.329679 4.271318 5.333235 5.317431 44 H 9.627883 8.110081 10.315982 8.910206 9.992701 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969283 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102766 2.483430 4.864426 4.903142 1.774367 38 H 8.700176 4.050710 2.602132 3.472969 3.491864 39 H 10.592186 4.314121 4.552821 4.598601 3.559434 40 H 13.975275 4.506071 6.160858 4.660335 6.484497 41 H 13.077558 5.801476 6.627302 6.136238 5.586595 42 H 11.776149 4.948299 3.598869 2.560377 6.873852 43 H 6.655948 5.164323 4.722182 5.433226 5.936487 44 H 10.955827 7.016597 4.777118 5.203772 7.172628 45 H 4.590950 6.867876 5.948254 7.113262 6.724881 46 H 4.608234 5.582585 4.415890 5.965845 3.871674 47 H 2.679506 8.980836 7.715749 9.136420 8.224875 48 H 2.681522 8.061398 6.627428 8.296565 6.131063 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993427 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467758 7.226498 4.536984 5.388227 4.703642 43 H 6.827652 5.588283 6.718540 8.400808 9.375075 44 H 7.335237 8.394378 3.709959 4.758053 7.205006 45 H 8.026171 6.748401 7.500501 9.376269 11.218916 46 H 5.569742 4.982392 4.337245 6.054046 9.507598 47 H 9.765335 8.558202 8.841829 10.813939 13.319394 48 H 7.888261 7.263590 6.398481 8.119465 11.935404 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531270 7.666845 0.000000 44 H 5.920343 4.170250 9.359247 0.000000 45 H 11.718161 9.245991 2.271320 10.118254 0.000000 46 H 8.531366 7.927030 4.798477 7.359588 4.300288 47 H 13.268181 11.104797 4.721838 11.245017 2.456555 48 H 10.575620 10.055116 6.354241 8.860054 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564390503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1630 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000191 -0.000000770 -0.000000566 2 9 0.000000137 -0.000000843 -0.000000257 3 9 0.000000070 -0.000000087 -0.000000115 4 8 -0.000000039 0.000000345 0.000000148 5 7 -0.000000109 -0.000000336 0.000000797 6 7 0.000000056 0.000000041 -0.000000370 7 7 -0.000000274 -0.000000018 0.000000961 8 7 -0.000000286 -0.000000495 0.000001400 9 7 -0.000000212 0.000001176 0.000000152 10 6 -0.000000003 -0.000000088 0.000000036 11 6 0.000000123 -0.000000176 -0.000000501 12 6 -0.000000055 -0.000000427 0.000000339 13 6 0.000000073 -0.000000073 0.000000039 14 6 0.000000157 0.000000270 -0.000000757 15 6 0.000000176 -0.000000247 -0.000000437 16 6 -0.000000006 -0.000000496 -0.000000070 17 6 -0.000000049 0.000000312 -0.000000005 18 6 0.000000004 -0.000000159 -0.000000490 19 6 0.000000091 -0.000000463 -0.000000239 20 6 -0.000000120 0.000000285 0.000000028 21 6 -0.000000213 -0.000000740 0.000001009 22 6 0.000000167 -0.000000602 -0.000000398 23 6 0.000000051 -0.000000093 -0.000000033 24 6 0.000000152 0.000000121 -0.000000186 25 6 -0.000000257 -0.000000077 0.000001318 26 6 0.000000163 0.000000004 -0.000000353 27 6 -0.000000056 0.000000595 -0.000000145 28 6 -0.000000008 0.000000270 -0.000000310 29 6 0.000000051 0.000000883 -0.000000022 30 6 -0.000000057 0.000000655 0.000000022 31 6 -0.000000070 0.000000985 0.000000001 32 1 0.000000164 -0.000000456 -0.000000584 33 1 -0.000000044 -0.000000401 0.000000368 34 1 0.000000023 -0.000000773 0.000000226 35 1 0.000000113 0.000000545 -0.000000670 36 1 0.000000150 0.000000309 -0.000000807 37 1 0.000000249 0.000000172 -0.000001106 38 1 -0.000000152 0.000000384 0.000000468 39 1 -0.000000068 0.000000616 0.000000098 40 1 0.000000149 -0.000000777 -0.000000272 41 1 -0.000000061 0.000000613 0.000000067 42 1 -0.000000110 -0.000001014 0.000000892 43 1 0.000000214 -0.000000798 -0.000000510 44 1 -0.000000397 0.000000179 0.000001592 45 1 0.000000124 -0.000000369 -0.000000459 46 1 -0.000000086 0.000000699 -0.000000103 47 1 0.000000023 0.000000128 -0.000000287 48 1 -0.000000140 0.000001192 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001592 RMS 0.000000466 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 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 92 DE= 2.50D-11 DEPred=-5.77D-12 R=-4.34D+00 Trust test=-4.34D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00241 0.00295 0.00457 0.00578 Eigenvalues --- 0.00703 0.00957 0.01222 0.01422 0.01454 Eigenvalues --- 0.01749 0.01842 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02188 0.02195 Eigenvalues --- 0.02204 0.02228 0.02233 0.02259 0.02386 Eigenvalues --- 0.02444 0.02636 0.02728 0.02875 0.03816 Eigenvalues --- 0.04741 0.04875 0.05192 0.05529 0.05608 Eigenvalues --- 0.05623 0.05824 0.05947 0.06406 0.07189 Eigenvalues --- 0.07818 0.08082 0.08295 0.09419 0.12288 Eigenvalues --- 0.13976 0.15160 0.15306 0.15959 0.15995 Eigenvalues --- 0.16001 0.16006 0.16008 0.16011 0.16013 Eigenvalues --- 0.16018 0.16105 0.16117 0.16437 0.17391 Eigenvalues --- 0.18062 0.18696 0.20136 0.20963 0.21959 Eigenvalues --- 0.22437 0.22727 0.23067 0.23977 0.24107 Eigenvalues --- 0.24167 0.24469 0.24831 0.24932 0.25022 Eigenvalues --- 0.25164 0.25722 0.25771 0.26116 0.26493 Eigenvalues --- 0.27077 0.27348 0.28179 0.29149 0.30813 Eigenvalues --- 0.31746 0.31969 0.33250 0.34281 0.34433 Eigenvalues --- 0.34539 0.34658 0.34717 0.34848 0.35197 Eigenvalues --- 0.35286 0.35436 0.35504 0.35539 0.35562 Eigenvalues --- 0.35643 0.35721 0.35751 0.36005 0.36152 Eigenvalues --- 0.36178 0.40432 0.41009 0.41690 0.42001 Eigenvalues --- 0.42356 0.42921 0.44046 0.44551 0.45459 Eigenvalues --- 0.45701 0.46172 0.46696 0.46952 0.47130 Eigenvalues --- 0.47247 0.48005 0.49334 0.49564 0.51072 Eigenvalues --- 0.51513 0.52931 0.53552 0.54847 0.59580 Eigenvalues --- 0.62513 0.63994 1.25611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-7.49639774D-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= 1.10323824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 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2.10526 A59 2.25021 0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 -0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 -0.00000 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D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 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 0.000030 0.000004 NO Predicted change in Energy=-7.257103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801144 2.573672 2 9 0 -3.571810 -1.088425 1.762077 3 9 0 -7.055754 -1.114358 -1.388148 4 8 0 -0.881491 0.248939 -1.298831 5 7 0 -2.097696 2.061160 0.693425 6 7 0 1.545450 -1.031312 0.247034 7 7 0 -1.780922 2.763221 -0.430099 8 7 0 -3.429272 3.811262 0.714016 9 7 0 8.644189 1.043178 -1.642078 10 6 0 -1.567084 -0.226785 -0.158140 11 6 0 -0.895876 -1.588490 0.252279 12 6 0 -1.417774 0.807717 0.993749 13 6 0 -3.056455 -0.467854 -0.479198 14 6 0 -0.813846 -2.555120 -0.943447 15 6 0 0.473756 -1.417738 0.869468 16 6 0 -3.985249 -0.883649 0.479319 17 6 0 -3.549056 -0.283566 -1.777166 18 6 0 2.657254 -1.002420 1.071297 19 6 0 -5.327664 -1.107729 0.209040 20 6 0 -4.888876 -0.495677 -2.100926 21 6 0 -3.082339 2.703244 1.354392 22 6 0 2.414602 -1.387438 2.368539 23 6 0 -5.757329 -0.904319 -1.097021 24 6 0 3.950185 -0.573005 0.507602 25 6 0 -2.610171 3.797926 -0.369612 26 6 0 5.138497 -0.616840 1.258693 27 6 0 4.007934 -0.103705 -0.816647 28 6 0 6.344644 -0.202552 0.711587 29 6 0 5.210072 0.312440 -1.373784 30 6 0 6.390327 0.267281 -0.612927 31 6 0 7.633467 0.695273 -1.181393 32 1 0 -1.542249 -2.027665 1.017404 33 1 0 -0.355614 1.018413 1.134289 34 1 0 -1.835896 0.425661 1.924257 35 1 0 -0.157223 -2.147940 -1.712950 36 1 0 -1.803881 -2.721148 -1.375100 37 1 0 -0.415028 -3.519415 -0.617062 38 1 0 -1.049491 1.210155 -1.366283 39 1 0 -2.849500 0.027223 -2.543518 40 1 0 -6.008122 -1.427816 0.988359 41 1 0 -5.258933 -0.349823 -3.109122 42 1 0 -3.501925 2.336904 2.280663 43 1 0 3.102667 -1.446904 3.198623 44 1 0 -2.616101 4.564908 -1.131419 45 1 0 5.127388 -0.983412 2.279591 46 1 0 3.094377 -0.069941 -1.398032 47 1 0 7.254726 -0.241981 1.300111 48 1 0 5.242794 0.674078 -2.395803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456576 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154890 3.637982 6.244934 2.955060 0.000000 6 N 2.575969 5.337131 8.755651 3.149410 4.799496 7 N 6.022560 4.779968 6.616444 2.808075 1.362183 8 N 7.241518 5.012552 6.467781 4.820050 2.199176 9 N 9.388878 12.859340 15.849531 9.564895 11.039880 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392175 2.404640 3.867677 12 C 3.742963 2.970783 6.415187 2.419866 1.457260 13 C 5.059764 2.382019 4.151933 2.432295 2.947910 14 C 3.923027 4.132483 6.421446 2.827299 5.063364 15 C 1.768805 4.155936 7.866536 3.052217 4.329675 16 C 5.260099 1.363208 3.601203 3.752051 3.504368 17 C 6.303254 3.629678 3.624705 2.761932 3.702433 18 C 2.554503 6.267839 10.020176 4.439158 5.669027 19 C 6.559980 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704944 21 C 6.039661 3.844807 6.154968 4.231658 1.348581 22 C 1.725638 6.024477 10.191904 5.195340 5.921120 23 C 7.526505 3.603448 1.347137 5.014432 5.039115 24 C 4.000753 7.643282 11.181128 5.223398 6.599259 25 C 7.163518 5.417127 6.703070 4.055501 2.099770 26 C 4.730119 8.737575 12.488116 6.597784 7.736517 27 C 4.997735 8.066722 11.124442 4.925783 6.651742 28 C 6.107512 10.011211 13.594518 7.514163 8.740585 29 C 6.318622 9.429607 12.348540 6.092355 7.793257 30 C 6.798876 10.330670 13.539091 7.304118 8.773317 31 C 8.227311 11.721938 14.801714 8.527457 10.003806 32 H 2.781434 2.357080 6.084369 3.314283 4.139078 33 H 3.353849 3.895741 7.470159 2.605515 2.077627 34 H 3.475206 2.309146 6.371076 3.366068 2.063576 35 H 4.395667 4.985759 6.983088 2.537930 5.222318 36 H 4.792827 3.953888 5.492187 3.110954 5.218773 37 H 3.807222 4.640613 7.104796 3.857835 5.974242 38 H 5.275998 4.629492 6.440421 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896140 40 H 6.953446 2.578652 2.616023 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774691 5.501421 42 H 5.941740 3.465068 6.164502 4.902963 2.137105 43 H 2.458085 6.836725 11.150900 6.243115 6.754724 44 H 8.099241 6.422295 7.213216 4.654512 3.141266 45 H 4.460954 8.715210 12.723930 7.101437 7.999198 46 H 4.925314 7.447258 10.203728 3.989869 5.989442 47 H 6.807331 10.869395 14.586898 8.555321 9.650923 48 H 7.140769 9.904122 12.468687 6.236262 8.083942 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635336 12.608804 0.000000 10 C 3.240262 3.009955 4.531470 10.396393 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404140 1.555421 13 C 4.692806 3.474082 4.457980 11.854981 1.542537 14 C 3.050494 5.429872 7.079439 10.143484 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357266 4.733538 12.950509 2.585603 17 C 5.532675 3.771445 4.794576 12.265957 2.559821 18 C 1.384324 6.010961 7.768204 6.884059 4.467456 19 C 6.873644 5.288869 5.296731 14.257129 3.879799 20 C 6.870253 4.803276 5.348277 13.628003 3.857593 21 C 6.048932 2.209455 1.325951 12.216633 3.628887 22 C 2.320137 6.531674 7.994672 7.797481 4.856443 23 C 7.426519 5.450454 5.562051 14.542818 4.347264 24 C 2.461847 6.697408 8.586081 5.409885 5.568064 25 C 6.400858 1.327376 1.358438 11.656261 4.163057 26 C 3.755693 7.883856 9.659784 4.843554 6.864720 27 C 2.838257 6.471440 8.542946 4.846807 5.615123 28 C 4.892332 8.724911 10.565990 3.518450 7.959425 29 C 4.226366 7.467989 9.551907 3.521239 6.906403 30 C 5.089077 8.545902 10.523550 2.596356 7.985695 31 C 6.487330 9.668070 11.648440 1.163970 9.303085 32 H 3.334678 5.010471 6.143774 10.966606 2.150741 33 H 2.933025 2.742840 4.174208 9.418348 2.165306 34 H 4.045905 3.318163 3.932662 11.087482 2.198709 35 H 2.826215 5.329316 7.218626 9.362324 2.845344 36 H 4.087160 5.565236 7.048310 11.108717 2.785482 37 H 3.283412 6.432118 8.037180 10.194966 3.518417 38 H 3.789550 1.955363 4.093502 9.699040 1.947385 39 H 5.312557 3.618575 5.026591 11.573662 2.720136 40 H 7.600212 6.119317 5.845825 15.090236 4.741281 41 H 7.617601 5.381893 5.939586 14.049537 4.727916 42 H 6.399728 3.239110 2.152532 12.829252 4.032849 43 H 3.362963 7.398798 8.745731 7.767970 5.879041 44 H 7.108890 2.106050 2.152872 11.809212 5.000803 45 H 4.118721 8.312907 9.932590 5.643975 7.164563 46 H 2.455535 5.721210 7.879244 5.665598 4.826091 47 H 5.858997 9.678212 11.442032 3.498388 8.941536 48 H 4.854204 7.586903 9.732298 3.503402 7.224482 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662135 1.400478 3.651906 4.947124 18 C 3.693102 4.459648 5.944432 4.303325 2.231790 19 C 4.457998 4.424019 2.457947 4.878291 5.847115 20 C 4.761918 4.829535 2.447150 4.710301 6.199296 21 C 4.941078 2.548306 3.663139 6.170617 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091407 5.112155 2.804804 5.214091 6.554167 24 C 4.957893 5.563965 7.076570 5.360066 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194403 6.714480 8.378526 6.636018 4.748972 27 C 5.233979 5.791936 7.081813 5.410645 4.130385 28 C 7.386265 7.832968 9.479927 7.714771 5.997409 29 C 6.598500 7.055413 8.351324 6.685482 5.518911 30 C 7.568435 7.989988 9.476286 7.744372 6.327921 31 C 8.945428 9.309611 10.775917 9.054213 7.741596 32 H 1.093659 2.838211 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781358 1.089329 2.839847 4.260676 3.137705 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796263 3.771563 39 H 3.774076 3.895031 2.132920 3.656858 4.977993 40 H 5.167465 5.105775 3.433306 5.655368 6.482976 41 H 5.645315 5.738289 3.432396 5.414082 7.059274 42 H 5.129771 2.887602 3.960044 6.446127 5.647552 43 H 4.968837 5.511730 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093917 7.346989 7.024444 45 H 6.384028 6.906567 8.651705 6.939488 4.881943 46 H 4.577295 5.181738 6.231800 4.653705 3.718302 47 H 8.327265 8.741165 10.466012 8.688269 6.895608 48 H 7.057961 7.474630 8.593889 7.015693 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866497 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800895 4.352645 6.837765 4.569117 5.043401 22 C 6.691864 7.346469 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844906 1.474387 9.298040 9.216257 25 C 4.952642 4.418290 7.270854 5.637823 5.159939 26 C 9.160859 9.208750 2.518006 10.530112 10.575913 27 C 8.135036 7.619911 2.489249 9.445289 8.997569 28 C 10.354927 10.202242 3.790253 11.718134 11.583960 29 C 9.456137 8.788643 3.771493 10.750167 10.157290 30 C 10.496199 10.022485 4.287724 11.826986 11.402485 31 C 11.842530 11.241081 5.720094 13.159599 12.612414 32 H 2.750737 3.857302 4.323177 3.978580 4.823990 33 H 4.149828 4.513290 3.628375 5.486150 5.771443 34 H 2.902044 4.139862 4.791175 4.181590 5.135334 35 H 4.588927 3.870987 4.121351 5.613337 5.026832 36 H 3.402004 3.024747 5.370346 4.186844 3.872562 37 H 4.571191 4.651741 4.315639 5.534679 5.600015 38 H 4.050794 2.940723 4.957545 5.114391 4.265025 39 H 3.355168 1.083173 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415447 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721614 4.830638 7.109792 4.414798 5.398655 43 H 7.612518 8.387923 2.218439 8.951153 9.636121 44 H 5.844298 4.979467 7.978432 6.428702 5.631605 45 H 9.289299 9.603527 2.749890 10.658834 10.943142 46 H 7.369374 6.657671 2.675478 8.636577 8.025438 47 H 11.288156 11.233568 4.665551 12.659245 12.613425 48 H 9.790282 8.865462 4.638583 11.031529 10.203236 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116591 8.889542 0.000000 24 C 7.804310 2.546449 9.844816 0.000000 25 C 2.096058 7.722293 5.704808 7.931760 0.000000 26 C 8.866468 3.040589 11.151280 1.406465 9.065506 27 C 7.928704 3.785775 9.802038 1.406135 7.695575 28 C 9.885588 4.426587 12.256479 2.431518 9.867195 29 C 9.051131 4.970837 11.038160 2.431243 8.620509 30 C 9.976756 5.237712 12.213621 2.813531 9.671278 31 C 11.193331 6.646523 13.486261 4.245916 10.733945 32 H 4.986676 4.229908 4.847638 5.704627 6.082908 33 H 3.212808 3.871122 6.152574 4.633060 3.882066 34 H 2.658149 4.642353 5.125876 6.040114 4.151326 35 H 6.441962 4.883769 5.769502 4.927684 6.570756 36 H 6.205530 5.795620 4.359810 6.424045 6.645256 37 H 7.051430 4.633135 5.967350 5.385284 7.643518 38 H 3.709967 5.718070 5.167904 5.629198 3.182080 39 H 4.733815 7.337597 3.378697 7.476986 4.359053 40 H 5.075416 8.535151 2.164661 10.006483 6.379540 41 H 5.829386 9.484965 2.145790 9.896381 5.632466 42 H 1.080850 6.991690 5.196261 8.194221 3.154959 43 H 7.673280 1.079819 9.861363 2.953570 8.536806 44 H 3.140449 8.543307 6.307213 8.497096 1.081039 45 H 9.046935 2.744150 11.396702 2.166607 9.473610 46 H 7.308777 4.047833 8.896038 2.148702 6.968495 47 H 10.748591 5.087280 13.247585 3.414328 10.790043 48 H 9.353573 5.911639 11.188426 3.414062 8.690969 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832350 6.153853 8.101089 7.535762 8.417275 33 H 5.733653 4.909771 6.823700 6.145379 7.008900 34 H 7.083215 6.476352 8.293760 7.780460 8.610060 35 H 6.262554 4.725547 7.206746 5.914081 7.064967 36 H 7.717615 6.398443 8.780435 7.641871 8.755379 37 H 6.541027 5.591914 7.645917 6.848174 7.787935 38 H 6.965602 5.254129 7.809386 6.323613 7.537072 39 H 8.870159 7.072738 9.756064 8.149007 9.442415 40 H 11.179350 10.263172 12.416469 11.595520 12.615823 41 H 11.280765 9.549390 12.217303 10.632500 11.929672 42 H 9.188358 8.482210 10.289108 9.661901 10.512509 43 H 2.932052 4.329675 4.271319 5.333230 5.317428 44 H 9.627925 8.110047 10.316021 8.910174 9.992706 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271139 0.000000 34 H 9.969283 2.631998 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776005 37 H 9.102766 2.483431 4.864426 4.903141 1.774367 38 H 8.700176 4.050710 2.602132 3.472970 3.491866 39 H 10.592180 4.314120 4.552822 4.598604 3.559429 40 H 13.975274 4.506071 6.160859 4.660338 6.484494 41 H 13.077552 5.801475 6.627303 6.136242 5.586588 42 H 11.776152 4.948294 3.598870 2.560377 6.873850 43 H 6.655945 5.164325 4.722178 5.433223 5.936487 44 H 10.955830 7.016595 4.777118 5.203772 7.172628 45 H 4.590951 6.867870 5.948304 7.113302 6.724851 46 H 4.608234 5.582591 4.415835 5.965804 3.871713 47 H 2.679506 8.980833 7.715786 9.136449 8.224853 48 H 2.681522 8.061403 6.627389 8.296535 6.131090 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830395 0.000000 39 H 3.164184 4.713442 2.454637 0.000000 40 H 4.993424 6.183435 6.090259 4.956631 0.000000 41 H 4.535129 6.302388 4.815644 2.503486 4.302640 42 H 6.467754 7.226494 4.536983 5.388229 4.703636 43 H 6.827654 5.588285 6.718537 8.400805 9.375079 44 H 7.335236 8.394377 3.709959 4.758055 7.204999 45 H 8.026143 6.748354 7.500531 9.376273 11.218928 46 H 5.569772 4.982440 4.337200 6.054028 9.507585 47 H 9.765315 8.558168 8.841854 10.813941 13.319404 48 H 7.888284 7.263626 6.398449 8.119450 11.935394 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531268 7.666843 0.000000 44 H 5.920343 4.170250 9.359244 0.000000 45 H 11.718162 9.246055 2.271329 10.118322 0.000000 46 H 8.531352 7.926973 4.798471 7.359516 4.300287 47 H 13.268181 11.104849 4.721840 11.245076 2.456556 48 H 10.575608 10.055070 6.354235 8.859992 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567088607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2064. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1627 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2064. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3518 3282. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000196 -0.000000828 -0.000000507 2 9 0.000000113 -0.000000859 -0.000000143 3 9 -0.000000114 -0.000000109 -0.000000158 4 8 -0.000000090 0.000000318 0.000000101 5 7 -0.000000354 -0.000000454 0.000000972 6 7 0.000000092 -0.000000071 -0.000000143 7 7 -0.000000052 0.000000120 0.000000729 8 7 -0.000000127 -0.000000727 0.000001318 9 7 -0.000000013 0.000001250 0.000000041 10 6 -0.000000024 -0.000000140 0.000000014 11 6 0.000000112 -0.000000137 -0.000000486 12 6 0.000000034 -0.000000558 0.000000226 13 6 -0.000000063 -0.000000057 -0.000000186 14 6 0.000000160 0.000000236 -0.000000810 15 6 0.000000175 -0.000000134 -0.000000633 16 6 0.000000285 -0.000000416 -0.000000160 17 6 -0.000000043 0.000000318 0.000000097 18 6 0.000000208 -0.000000060 -0.000000319 19 6 -0.000000094 -0.000000507 -0.000000176 20 6 0.000000055 0.000000332 0.000000005 21 6 -0.000000213 -0.000000375 0.000000935 22 6 0.000000213 -0.000000575 -0.000000631 23 6 0.000000188 -0.000000054 -0.000000100 24 6 -0.000000005 0.000000167 -0.000000416 25 6 -0.000000499 -0.000000045 0.000001572 26 6 -0.000000101 -0.000000020 -0.000000368 27 6 0.000000037 0.000000528 -0.000000010 28 6 0.000000005 0.000000274 -0.000000244 29 6 -0.000000114 0.000000780 0.000000086 30 6 0.000000025 0.000000785 -0.000000286 31 6 -0.000000348 0.000000867 0.000000175 32 1 0.000000214 -0.000000481 -0.000000545 33 1 -0.000000018 -0.000000349 0.000000391 34 1 -0.000000038 -0.000000778 0.000000264 35 1 0.000000087 0.000000546 -0.000000637 36 1 0.000000172 0.000000307 -0.000000806 37 1 0.000000241 0.000000158 -0.000001112 38 1 -0.000000108 0.000000403 0.000000461 39 1 -0.000000101 0.000000596 0.000000179 40 1 0.000000132 -0.000000803 -0.000000204 41 1 -0.000000080 0.000000604 0.000000102 42 1 -0.000000118 -0.000001003 0.000000893 43 1 0.000000199 -0.000000807 -0.000000569 44 1 -0.000000380 0.000000120 0.000001626 45 1 0.000000154 -0.000000335 -0.000000390 46 1 0.000000034 0.000000677 -0.000000062 47 1 0.000000093 0.000000148 -0.000000212 48 1 -0.000000128 0.000001151 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001626 RMS 0.000000472 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 0.000000057 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 93 DE= -4.23D-11 DEPred=-7.26D-12 R= 5.83D+00 Trust test= 5.83D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00109 0.00241 0.00311 0.00465 0.00566 Eigenvalues --- 0.00707 0.00958 0.01217 0.01421 0.01454 Eigenvalues --- 0.01748 0.01838 0.01929 0.02001 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02189 0.02195 Eigenvalues --- 0.02204 0.02228 0.02233 0.02259 0.02382 Eigenvalues --- 0.02444 0.02640 0.02714 0.02878 0.03816 Eigenvalues --- 0.04742 0.04872 0.05196 0.05529 0.05604 Eigenvalues --- 0.05627 0.05821 0.05928 0.06409 0.07170 Eigenvalues --- 0.07791 0.08087 0.08321 0.09413 0.12271 Eigenvalues --- 0.13915 0.15090 0.15214 0.15944 0.15992 Eigenvalues --- 0.16001 0.16006 0.16008 0.16009 0.16013 Eigenvalues --- 0.16018 0.16101 0.16114 0.16433 0.17407 Eigenvalues --- 0.18090 0.18663 0.19793 0.20784 0.21961 Eigenvalues --- 0.22432 0.22726 0.23068 0.23967 0.24111 Eigenvalues --- 0.24163 0.24471 0.24817 0.24908 0.25022 Eigenvalues --- 0.25159 0.25696 0.25761 0.26083 0.26518 Eigenvalues --- 0.27090 0.27355 0.28169 0.29150 0.30808 Eigenvalues --- 0.31759 0.31977 0.33122 0.34228 0.34431 Eigenvalues --- 0.34539 0.34657 0.34715 0.34842 0.35211 Eigenvalues --- 0.35313 0.35439 0.35505 0.35534 0.35579 Eigenvalues --- 0.35644 0.35703 0.35752 0.36012 0.36115 Eigenvalues --- 0.36174 0.40322 0.40963 0.41694 0.41977 Eigenvalues --- 0.42419 0.42895 0.43955 0.44553 0.45445 Eigenvalues --- 0.45675 0.46165 0.46620 0.47019 0.47147 Eigenvalues --- 0.47243 0.48002 0.49326 0.49544 0.51306 Eigenvalues --- 0.51506 0.52982 0.53573 0.54836 0.59443 Eigenvalues --- 0.62488 0.63947 1.25361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.92019785D-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: 0.33759 0.66241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 0.00000 2.61599 R12 2.50838 0.00000 -0.00000 0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 -0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 -0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 0.00000 2.97186 R17 2.93932 0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 -0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 -0.00000 0.00000 -0.00000 2.06672 R22 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 -0.00000 0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 -0.00000 0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 -0.00000 0.00000 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D115 3.14017 0.00000 -0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D121 0.00141 0.00000 -0.00000 0.00000 -0.00000 0.00141 D122 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 -0.00000 0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.638328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801155 2.573664 2 9 0 -3.571807 -1.088434 1.762075 3 9 0 -7.055757 -1.114350 -1.388144 4 8 0 -0.881493 0.248942 -1.298833 5 7 0 -2.097695 2.061157 0.693430 6 7 0 1.545450 -1.031312 0.247030 7 7 0 -1.780920 2.763222 -0.430093 8 7 0 -3.429267 3.811262 0.714028 9 7 0 8.644191 1.043176 -1.642077 10 6 0 -1.567085 -0.226786 -0.158142 11 6 0 -0.895876 -1.588491 0.252272 12 6 0 -1.417773 0.807713 0.993750 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813846 -2.555117 -0.943457 15 6 0 0.473756 -1.417741 0.869462 16 6 0 -3.985248 -0.883652 0.479318 17 6 0 -3.549059 -0.283559 -1.777165 18 6 0 2.657254 -1.002422 1.071295 19 6 0 -5.327665 -1.107730 0.209041 20 6 0 -4.888880 -0.495668 -2.100924 21 6 0 -3.082335 2.703242 1.354400 22 6 0 2.414600 -1.387446 2.368535 23 6 0 -5.757332 -0.904314 -1.097018 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610168 3.797928 -0.369601 26 6 0 5.138489 -0.616803 1.258707 27 6 0 4.007941 -0.103740 -0.816660 28 6 0 6.344636 -0.202515 0.711601 29 6 0 5.210080 0.312403 -1.373797 30 6 0 6.390328 0.267281 -0.612926 31 6 0 7.633469 0.695272 -1.181392 32 1 0 -1.542249 -2.027670 1.017396 33 1 0 -0.355613 1.018408 1.134290 34 1 0 -1.835896 0.425654 1.924257 35 1 0 -0.157223 -2.147935 -1.712959 36 1 0 -1.803881 -2.721143 -1.375111 37 1 0 -0.415028 -3.519414 -0.617076 38 1 0 -1.049491 1.210158 -1.366281 39 1 0 -2.849505 0.027233 -2.543516 40 1 0 -6.008121 -1.427820 0.988360 41 1 0 -5.258940 -0.349809 -3.109118 42 1 0 -3.501921 2.336900 2.280671 43 1 0 3.102666 -1.446918 3.198617 44 1 0 -2.616096 4.564912 -1.131406 45 1 0 5.127374 -0.983341 2.279616 46 1 0 3.094390 -0.070004 -1.398055 47 1 0 7.254713 -0.241915 1.300136 48 1 0 5.242808 0.674013 -2.395826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676225 4.289000 6.323613 0.000000 5 N 5.154890 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337129 8.755653 3.149412 4.799494 7 N 6.022561 4.779972 6.616444 2.808075 1.362184 8 N 7.241518 5.012558 6.467783 4.820050 2.199176 9 N 9.388879 12.859340 15.849535 9.564898 11.039881 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742964 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267837 10.020177 4.439161 5.669024 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039662 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195342 5.921119 23 C 7.526503 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643280 11.181130 5.223400 6.599256 25 C 7.163518 5.417132 6.703072 4.055501 2.099770 26 C 4.730119 8.737567 12.488115 6.597780 7.736496 27 C 4.997736 8.066727 11.124449 4.925794 6.651763 28 C 6.107512 10.011204 13.594518 7.514160 8.740566 29 C 6.318623 9.429612 12.348546 6.092365 7.793275 30 C 6.798876 10.330669 13.539094 7.304121 8.773316 31 C 8.227312 11.721937 14.801717 8.527460 10.003806 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353849 3.895741 7.470158 2.605516 2.077627 34 H 3.475207 2.309145 6.371072 3.366068 2.063576 35 H 4.395667 4.985759 6.983092 2.537930 5.222317 36 H 4.792827 3.953889 5.492191 3.110952 5.218773 37 H 3.807222 4.640612 7.104799 3.857835 5.974242 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896138 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941741 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836722 11.150899 6.243118 6.754725 44 H 8.099241 6.422300 7.213218 4.654512 3.141266 45 H 4.460954 8.715196 12.723927 7.101429 7.999161 46 H 4.925315 7.447269 10.203737 3.989890 5.989483 47 H 6.807331 10.869384 14.586896 8.555315 9.650894 48 H 7.140770 9.904130 12.468696 6.236277 8.083975 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633109 10.635337 12.608803 0.000000 10 C 3.240263 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457982 11.854984 1.542537 14 C 3.050495 5.429872 7.079440 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733543 12.950510 2.585603 17 C 5.532678 3.771445 4.794575 12.265962 2.559821 18 C 1.384325 6.010959 7.768200 6.884059 4.467456 19 C 6.873644 5.288871 5.296736 14.257131 3.879799 20 C 6.870256 4.803275 5.348277 13.628008 3.857593 21 C 6.048931 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531673 7.994670 7.797482 4.856443 23 C 7.426521 5.450455 5.562053 14.542821 4.347263 24 C 2.461847 6.697405 8.586076 5.409885 5.568064 25 C 6.400856 1.327376 1.358438 11.656261 4.163058 26 C 3.755694 7.883833 9.659755 4.843554 6.864714 27 C 2.838255 6.471462 8.542969 4.846807 5.615132 28 C 4.892333 8.724891 10.565964 3.518451 7.959421 29 C 4.226365 7.468010 9.551929 3.521238 6.906411 30 C 5.089077 8.545902 10.523547 2.596356 7.985696 31 C 6.487330 9.668070 11.648439 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933023 2.742840 4.174207 9.418349 2.165306 34 H 4.045904 3.318163 3.932662 11.087483 2.198709 35 H 2.826216 5.329315 7.218627 9.362323 2.845344 36 H 4.087162 5.565236 7.048312 11.108716 2.785481 37 H 3.283414 6.432118 8.037182 10.194965 3.518417 38 H 3.789549 1.955363 4.093502 9.699042 1.947386 39 H 5.312560 3.618573 5.026589 11.573667 2.720136 40 H 7.600212 6.119320 5.845830 15.090237 4.741281 41 H 7.617604 5.381892 5.939584 14.049543 4.727916 42 H 6.399727 3.239110 2.152532 12.829252 4.032850 43 H 3.362963 7.398799 8.745730 7.767972 5.879042 44 H 7.108888 2.106050 2.152872 11.809211 5.000804 45 H 4.118724 8.312868 9.932542 5.643974 7.164553 46 H 2.455532 5.721256 7.879291 5.665598 4.826108 47 H 5.858998 9.678181 11.441992 3.498388 8.941528 48 H 4.854202 7.586940 9.732338 3.503401 7.224494 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947125 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847114 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625564 6.236000 4.770284 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554167 24 C 4.957893 5.563963 7.076570 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714464 8.378522 6.636029 4.748973 27 C 5.233978 5.791952 7.081820 5.410634 4.130384 28 C 7.386266 7.832954 9.479924 7.714780 5.997410 29 C 6.598499 7.055427 8.351331 6.685473 5.518910 30 C 7.568435 7.989988 9.476288 7.744372 6.327921 31 C 8.945428 9.309611 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158977 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895030 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482975 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647553 43 H 4.968836 5.511731 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384032 6.906539 8.651698 6.939508 4.881946 46 H 4.577293 5.181770 6.231814 4.653683 3.718300 47 H 8.327267 8.741144 10.466006 8.688283 6.895609 48 H 7.057959 7.474653 8.593900 7.015677 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352644 6.837761 4.569120 5.043400 22 C 6.691861 7.346470 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216260 25 C 4.952646 4.418290 7.270850 5.637827 5.159939 26 C 9.160854 9.208749 2.518006 10.530108 10.575913 27 C 8.135042 7.619919 2.489249 9.445295 8.997576 28 C 10.354922 10.202242 3.790253 11.718131 11.583960 29 C 9.456143 8.788651 3.771493 10.750173 10.157297 30 C 10.496200 10.022489 4.287725 11.826987 11.402489 31 C 11.842531 11.241085 5.720094 13.159601 12.612419 32 H 2.750736 3.857303 4.323177 3.978580 4.823991 33 H 4.149828 4.513290 3.628373 5.486150 5.771442 34 H 2.902042 4.139859 4.791173 4.181588 5.135331 35 H 4.588929 3.870991 4.121353 5.613339 5.026837 36 H 3.402006 3.024750 5.370347 4.186847 3.872566 37 H 4.571191 4.651743 4.315642 5.534680 5.600018 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830638 7.109789 4.414801 5.398654 43 H 7.612516 8.387924 2.218439 8.951151 9.636121 44 H 5.844302 4.979468 7.978429 6.428706 5.631605 45 H 9.289289 9.603523 2.749890 10.658827 10.943140 46 H 7.369385 6.657684 2.675478 8.636588 8.025449 47 H 11.288148 11.233566 4.665551 12.659239 12.613423 48 H 9.790291 8.865473 4.638582 11.031538 10.203246 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116592 8.889541 0.000000 24 C 7.804306 2.546449 9.844818 0.000000 25 C 2.096058 7.722291 5.704809 7.931756 0.000000 26 C 8.866443 3.040588 11.151278 1.406465 9.065479 27 C 7.928725 3.785776 9.802044 1.406135 7.695599 28 C 9.885566 4.426587 12.256478 2.431518 9.867171 29 C 9.051150 4.970838 11.038166 2.431243 8.620531 30 C 9.976754 5.237713 12.213624 2.813532 9.671276 31 C 11.193330 6.646524 13.486264 4.245917 10.733944 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871121 6.152573 4.633058 3.882066 34 H 2.658149 4.642352 5.125873 6.040112 4.151326 35 H 6.441963 4.883770 5.769505 4.927686 6.570756 36 H 6.205532 5.795620 4.359814 6.424047 6.645257 37 H 7.051432 4.633137 5.967353 5.385287 7.643518 38 H 3.709967 5.718070 5.167906 5.629197 3.182080 39 H 4.733813 7.337599 3.378697 7.476990 4.359051 40 H 5.075419 8.535148 2.164661 10.006482 6.379544 41 H 5.829384 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991688 5.196261 8.194217 3.154959 43 H 7.673279 1.079819 9.861363 2.953570 8.536806 44 H 3.140449 8.543305 6.307216 8.497092 1.081039 45 H 9.046892 2.744148 11.396698 2.166607 9.473565 46 H 7.308819 4.047835 8.896048 2.148702 6.968543 47 H 10.748556 5.087279 13.247581 3.414328 10.790005 48 H 9.353607 5.911641 11.188435 3.414062 8.691010 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153851 8.101090 7.535760 8.417275 33 H 5.733634 4.909790 6.823684 6.145395 7.008900 34 H 7.083200 6.476366 8.293747 7.780473 8.610060 35 H 6.262566 4.725535 7.206755 5.914071 7.064967 36 H 7.717626 6.398433 8.780444 7.641862 8.755379 37 H 6.541045 5.591898 7.645931 6.848160 7.787936 38 H 6.965590 5.254144 7.809376 6.323626 7.537072 39 H 8.870159 7.072747 9.756065 8.149016 9.442420 40 H 11.179345 10.263176 12.416464 11.595525 12.615824 41 H 11.280767 9.549398 12.217306 10.632508 11.929677 42 H 9.188333 8.482229 10.289087 9.661919 10.512507 43 H 2.932050 4.329677 4.271318 5.333233 5.317429 44 H 9.627897 8.110071 10.315996 8.910198 9.992704 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969284 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102765 2.483430 4.864426 4.903142 1.774367 38 H 8.700177 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314121 4.552821 4.598602 3.559433 40 H 13.975275 4.506071 6.160858 4.660336 6.484497 41 H 13.077558 5.801476 6.627303 6.136239 5.586594 42 H 11.776151 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722179 5.433224 5.936488 44 H 10.955830 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867873 5.948270 7.113275 6.724872 46 H 4.608234 5.582587 4.415874 5.965833 3.871686 47 H 2.679506 8.980835 7.715762 9.136429 8.224867 48 H 2.681522 8.061400 6.627416 8.296556 6.131071 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993427 6.183436 6.090261 4.956631 0.000000 41 H 4.535133 6.302392 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703640 43 H 6.827653 5.588285 6.718538 8.400807 9.375076 44 H 7.335236 8.394377 3.709959 4.758053 7.205004 45 H 8.026162 6.748386 7.500511 9.376271 11.218919 46 H 5.569752 4.982407 4.337231 6.054042 9.507595 47 H 9.765328 8.558191 8.841837 10.813940 13.319397 48 H 7.888268 7.263601 6.398472 8.119462 11.935402 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920342 4.170250 9.359244 0.000000 45 H 11.718162 9.246012 2.271323 10.118276 0.000000 46 H 8.531363 7.927013 4.798475 7.359566 4.300287 47 H 13.268182 11.104814 4.721838 11.245037 2.456555 48 H 10.575618 10.055103 6.354239 8.860036 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565248697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1630 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000218 -0.000000766 -0.000000618 2 9 0.000000131 -0.000000844 -0.000000237 3 9 0.000000072 -0.000000085 -0.000000117 4 8 -0.000000069 0.000000370 0.000000142 5 7 -0.000000112 -0.000000338 0.000000682 6 7 0.000000011 0.000000022 -0.000000382 7 7 -0.000000295 -0.000000034 0.000001102 8 7 -0.000000377 -0.000000390 0.000001399 9 7 -0.000000199 0.000001177 0.000000145 10 6 0.000000019 -0.000000052 0.000000046 11 6 0.000000139 -0.000000159 -0.000000455 12 6 -0.000000070 -0.000000391 0.000000341 13 6 0.000000049 -0.000000094 0.000000030 14 6 0.000000162 0.000000251 -0.000000766 15 6 0.000000113 -0.000000252 -0.000000431 16 6 0.000000000 -0.000000484 -0.000000128 17 6 -0.000000040 0.000000315 0.000000014 18 6 0.000000074 -0.000000156 -0.000000371 19 6 0.000000105 -0.000000465 -0.000000216 20 6 -0.000000094 0.000000294 0.000000019 21 6 -0.000000091 -0.000000825 0.000001029 22 6 0.000000147 -0.000000609 -0.000000424 23 6 0.000000028 -0.000000101 -0.000000031 24 6 0.000000066 0.000000118 -0.000000206 25 6 -0.000000200 -0.000000142 0.000001257 26 6 0.000000241 0.000000008 -0.000000313 27 6 -0.000000042 0.000000610 -0.000000226 28 6 0.000000019 0.000000285 -0.000000328 29 6 0.000000057 0.000000872 -0.000000009 30 6 -0.000000037 0.000000660 0.000000022 31 6 -0.000000099 0.000000978 0.000000014 32 1 0.000000186 -0.000000454 -0.000000592 33 1 -0.000000073 -0.000000407 0.000000371 34 1 0.000000028 -0.000000766 0.000000215 35 1 0.000000111 0.000000546 -0.000000673 36 1 0.000000155 0.000000307 -0.000000807 37 1 0.000000247 0.000000166 -0.000001108 38 1 -0.000000138 0.000000361 0.000000445 39 1 -0.000000069 0.000000616 0.000000109 40 1 0.000000148 -0.000000779 -0.000000269 41 1 -0.000000066 0.000000611 0.000000067 42 1 -0.000000138 -0.000001011 0.000000922 43 1 0.000000215 -0.000000803 -0.000000524 44 1 -0.000000408 0.000000197 0.000001590 45 1 0.000000118 -0.000000369 -0.000000442 46 1 -0.000000090 0.000000700 -0.000000096 47 1 0.000000002 0.000000121 -0.000000288 48 1 -0.000000152 0.000001191 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001590 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000027 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 94 DE= 2.46D-11 DEPred=-1.64D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00108 0.00241 0.00300 0.00453 0.00577 Eigenvalues --- 0.00704 0.00958 0.01227 0.01422 0.01452 Eigenvalues --- 0.01748 0.01842 0.01931 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02188 0.02195 Eigenvalues --- 0.02204 0.02228 0.02233 0.02258 0.02388 Eigenvalues --- 0.02444 0.02642 0.02732 0.02874 0.03817 Eigenvalues --- 0.04737 0.04881 0.05192 0.05529 0.05606 Eigenvalues --- 0.05623 0.05822 0.05959 0.06404 0.07194 Eigenvalues --- 0.07833 0.08083 0.08303 0.09420 0.12297 Eigenvalues --- 0.13977 0.15147 0.15341 0.15959 0.15997 Eigenvalues --- 0.16001 0.16006 0.16009 0.16013 0.16017 Eigenvalues --- 0.16019 0.16104 0.16116 0.16442 0.17398 Eigenvalues --- 0.18062 0.18706 0.20132 0.20964 0.21962 Eigenvalues --- 0.22436 0.22728 0.23077 0.23985 0.24103 Eigenvalues --- 0.24171 0.24468 0.24841 0.24941 0.25027 Eigenvalues --- 0.25160 0.25727 0.25775 0.26111 0.26497 Eigenvalues --- 0.27083 0.27325 0.28188 0.29162 0.30816 Eigenvalues --- 0.31760 0.31971 0.33259 0.34251 0.34433 Eigenvalues --- 0.34538 0.34661 0.34712 0.34847 0.35194 Eigenvalues --- 0.35279 0.35436 0.35499 0.35538 0.35568 Eigenvalues --- 0.35644 0.35725 0.35752 0.36013 0.36163 Eigenvalues --- 0.36191 0.40511 0.40983 0.41635 0.41999 Eigenvalues --- 0.42311 0.42936 0.44038 0.44564 0.45468 Eigenvalues --- 0.45691 0.46169 0.46749 0.46934 0.47125 Eigenvalues --- 0.47259 0.48064 0.49318 0.49540 0.51008 Eigenvalues --- 0.51508 0.52933 0.53554 0.54837 0.59599 Eigenvalues --- 0.62543 0.64046 1.25604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-7.29639175D-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: 0.72819 0.27181 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 -0.00000 0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 -0.00000 0.00000 -0.00000 2.54572 R5 2.67082 0.00000 -0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 0.00000 2.45321 R11 2.61599 0.00000 -0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 -0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 -0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 -0.00000 0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 -0.00000 0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 0.00000 2.06065 R27 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 -0.00000 0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 -0.00000 0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R38 2.04251 0.00000 -0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 -0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 -0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 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0.00000 -0.00000 -0.00000 0.00272 D79 0.00192 0.00000 0.00000 -0.00000 0.00000 0.00192 D80 -3.13945 0.00000 0.00000 -0.00000 0.00000 -3.13945 D81 -0.00089 0.00000 -0.00000 0.00000 0.00000 -0.00089 D82 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D83 3.13250 -0.00000 -0.00000 0.00000 -0.00000 3.13250 D84 -0.00825 -0.00000 -0.00000 -0.00000 -0.00000 -0.00825 D85 0.00109 -0.00000 0.00000 -0.00000 0.00000 0.00109 D86 -3.13631 0.00000 0.00000 -0.00000 0.00000 -3.13631 D87 3.13825 -0.00000 -0.00000 0.00000 -0.00000 3.13825 D88 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05554 0.00000 0.00001 0.00000 0.00001 -3.05553 D90 0.08703 0.00000 0.00001 0.00000 0.00001 0.08704 D91 0.09067 0.00000 0.00001 0.00000 0.00001 0.09068 D92 -3.04995 0.00000 0.00001 0.00000 0.00001 -3.04994 D93 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D94 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D96 -3.14000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 -0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00275 -0.00000 -0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 -0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.945251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801152 2.573667 2 9 0 -3.571808 -1.088432 1.762076 3 9 0 -7.055756 -1.114352 -1.388146 4 8 0 -0.881493 0.248941 -1.298832 5 7 0 -2.097695 2.061158 0.693429 6 7 0 1.545450 -1.031312 0.247032 7 7 0 -1.780920 2.763222 -0.430094 8 7 0 -3.429268 3.811263 0.714024 9 7 0 8.644190 1.043177 -1.642078 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588491 0.252274 12 6 0 -1.417774 0.807714 0.993750 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813846 -2.555118 -0.943454 15 6 0 0.473756 -1.417740 0.869464 16 6 0 -3.985249 -0.883652 0.479318 17 6 0 -3.549058 -0.283561 -1.777165 18 6 0 2.657254 -1.002421 1.071296 19 6 0 -5.327665 -1.107730 0.209040 20 6 0 -4.888879 -0.495670 -2.100924 21 6 0 -3.082337 2.703243 1.354397 22 6 0 2.414601 -1.387443 2.368536 23 6 0 -5.757331 -0.904315 -1.097020 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610168 3.797927 -0.369604 26 6 0 5.138491 -0.616813 1.258703 27 6 0 4.007939 -0.103730 -0.816657 28 6 0 6.344638 -0.202525 0.711597 29 6 0 5.210078 0.312413 -1.373793 30 6 0 6.390327 0.267281 -0.612926 31 6 0 7.633468 0.695272 -1.181393 32 1 0 -1.542249 -2.027669 1.017399 33 1 0 -0.355614 1.018409 1.134291 34 1 0 -1.835897 0.425656 1.924257 35 1 0 -0.157223 -2.147936 -1.712956 36 1 0 -1.803881 -2.721145 -1.375108 37 1 0 -0.415028 -3.519415 -0.617072 38 1 0 -1.049491 1.210157 -1.366281 39 1 0 -2.849503 0.027231 -2.543516 40 1 0 -6.008121 -1.427820 0.988359 41 1 0 -5.258938 -0.349812 -3.109119 42 1 0 -3.501923 2.336902 2.280668 43 1 0 3.102667 -1.446914 3.198619 44 1 0 -2.616096 4.564911 -1.131409 45 1 0 5.127378 -0.983360 2.279609 46 1 0 3.094387 -0.069987 -1.398049 47 1 0 7.254716 -0.241933 1.300128 48 1 0 5.242804 0.674031 -2.395820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676224 4.289000 6.323613 0.000000 5 N 5.154890 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149411 4.799495 7 N 6.022560 4.779971 6.616445 2.808074 1.362184 8 N 7.241518 5.012558 6.467783 4.820050 2.199176 9 N 9.388878 12.859340 15.849534 9.564897 11.039881 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392176 2.404639 3.867677 12 C 3.742964 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421449 2.827298 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020177 4.439160 5.669025 19 C 6.559979 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039662 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195341 5.921119 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643281 11.181129 5.223399 6.599257 25 C 7.163518 5.417132 6.703072 4.055501 2.099770 26 C 4.730119 8.737570 12.488116 6.597781 7.736502 27 C 4.997736 8.066726 11.124447 4.925791 6.651757 28 C 6.107512 10.011206 13.594518 7.514161 8.740572 29 C 6.318623 9.429611 12.348544 6.092362 7.793270 30 C 6.798876 10.330670 13.539093 7.304120 8.773317 31 C 8.227312 11.721938 14.801716 8.527459 10.003806 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353849 3.895741 7.470158 2.605516 2.077627 34 H 3.475208 2.309145 6.371073 3.366068 2.063576 35 H 4.395667 4.985758 6.983091 2.537930 5.222317 36 H 4.792827 3.953889 5.492190 3.110952 5.218773 37 H 3.807223 4.640612 7.104798 3.857835 5.974242 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896138 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941742 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243117 6.754725 44 H 8.099241 6.422299 7.213219 4.654512 3.141266 45 H 4.460954 8.715201 12.723928 7.101432 7.999172 46 H 4.925315 7.447266 10.203735 3.989884 5.989472 47 H 6.807331 10.869388 14.586897 8.555317 9.650902 48 H 7.140770 9.904128 12.468693 6.236272 8.083966 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635336 12.608803 0.000000 10 C 3.240263 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566553 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457982 11.854983 1.542537 14 C 3.050495 5.429871 7.079440 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733542 12.950510 2.585603 17 C 5.532677 3.771445 4.794575 12.265960 2.559821 18 C 1.384325 6.010959 7.768201 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257130 3.879799 20 C 6.870255 4.803276 5.348277 13.628006 3.857593 21 C 6.048931 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531673 7.994671 7.797482 4.856443 23 C 7.426521 5.450455 5.562053 14.542820 4.347263 24 C 2.461847 6.697405 8.586077 5.409885 5.568064 25 C 6.400856 1.327376 1.358438 11.656261 4.163058 26 C 3.755694 7.883839 9.659763 4.843554 6.864716 27 C 2.838256 6.471455 8.542962 4.846807 5.615130 28 C 4.892333 8.724896 10.565971 3.518450 7.959422 29 C 4.226366 7.468004 9.551922 3.521238 6.906409 30 C 5.089077 8.545901 10.523548 2.596356 7.985696 31 C 6.487330 9.668069 11.648439 1.163970 9.303086 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933024 2.742839 4.174207 9.418350 2.165306 34 H 4.045905 3.318163 3.932662 11.087484 2.198709 35 H 2.826216 5.329315 7.218626 9.362323 2.845344 36 H 4.087161 5.565236 7.048312 11.108716 2.785481 37 H 3.283413 6.432118 8.037182 10.194964 3.518417 38 H 3.789549 1.955363 4.093502 9.699040 1.947386 39 H 5.312559 3.618573 5.026589 11.573665 2.720136 40 H 7.600212 6.119320 5.845830 15.090237 4.741281 41 H 7.617603 5.381892 5.939584 14.049540 4.727916 42 H 6.399728 3.239110 2.152532 12.829252 4.032850 43 H 3.362963 7.398799 8.745731 7.767971 5.879042 44 H 7.108888 2.106050 2.152872 11.809210 5.000804 45 H 4.118723 8.312878 9.932555 5.643974 7.164556 46 H 2.455533 5.721243 7.879278 5.665598 4.826104 47 H 5.858998 9.678189 11.442003 3.498388 8.941530 48 H 4.854203 7.586929 9.732327 3.503401 7.224491 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459648 5.944433 4.303327 2.231790 19 C 4.457999 4.424019 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214094 6.554167 24 C 4.957893 5.563964 7.076570 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194404 6.714469 8.378524 6.636026 4.748973 27 C 5.233978 5.791948 7.081818 5.410637 4.130384 28 C 7.386266 7.832959 9.479925 7.714777 5.997410 29 C 6.598500 7.055423 8.351329 6.685475 5.518911 30 C 7.568435 7.989989 9.476288 7.744372 6.327921 31 C 8.945428 9.309612 10.775919 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968837 5.511731 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384031 6.906547 8.651700 6.939503 4.881945 46 H 4.577293 5.181762 6.231810 4.653688 3.718300 47 H 8.327267 8.741151 10.466008 8.688279 6.895608 48 H 7.057959 7.474647 8.593896 7.015681 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352644 6.837763 4.569120 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844908 1.474387 9.298040 9.216259 25 C 4.952646 4.418290 7.270851 5.637827 5.159939 26 C 9.160855 9.208750 2.518006 10.530110 10.575913 27 C 8.135040 7.619916 2.489249 9.445294 8.997574 28 C 10.354924 10.202242 3.790253 11.718132 11.583960 29 C 9.456142 8.788649 3.771493 10.750171 10.157295 30 C 10.496200 10.022488 4.287725 11.826987 11.402488 31 C 11.842531 11.241083 5.720094 13.159600 12.612417 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791175 4.181588 5.135331 35 H 4.588928 3.870990 4.121352 5.613338 5.026836 36 H 3.402005 3.024749 5.370347 4.186847 3.872565 37 H 4.571191 4.651743 4.315641 5.534680 5.600018 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830638 7.109791 4.414800 5.398654 43 H 7.612517 8.387924 2.218439 8.951152 9.636121 44 H 5.844301 4.979467 7.978429 6.428706 5.631605 45 H 9.289292 9.603524 2.749890 10.658829 10.943140 46 H 7.369382 6.657680 2.675478 8.636585 8.025445 47 H 11.288151 11.233566 4.665551 12.659241 12.613424 48 H 9.790288 8.865470 4.638583 11.031535 10.203243 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804307 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704809 7.931756 0.000000 26 C 8.866450 3.040589 11.151279 1.406466 9.065486 27 C 7.928719 3.785776 9.802043 1.406135 7.695592 28 C 9.885572 4.426587 12.256478 2.431518 9.867176 29 C 9.051145 4.970838 11.038165 2.431243 8.620525 30 C 9.976755 5.237712 12.213623 2.813532 9.671276 31 C 11.193331 6.646523 13.486263 4.245916 10.733944 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871121 6.152573 4.633059 3.882066 34 H 2.658149 4.642354 5.125873 6.040114 4.151326 35 H 6.441963 4.883770 5.769504 4.927685 6.570755 36 H 6.205532 5.795620 4.359813 6.424046 6.645256 37 H 7.051432 4.633137 5.967353 5.385286 7.643518 38 H 3.709967 5.718069 5.167906 5.629196 3.182080 39 H 4.733813 7.337599 3.378697 7.476988 4.359051 40 H 5.075419 8.535149 2.164661 10.006482 6.379544 41 H 5.829384 9.484966 2.145790 9.896384 5.632465 42 H 1.080850 6.991689 5.196261 8.194219 3.154959 43 H 7.673280 1.079819 9.861363 2.953570 8.536806 44 H 3.140449 8.543305 6.307216 8.497092 1.081039 45 H 9.046904 2.744149 11.396699 2.166607 9.473577 46 H 7.308808 4.047834 8.896045 2.148702 6.968529 47 H 10.748566 5.087279 13.247582 3.414328 10.790015 48 H 9.353598 5.911641 11.188432 3.414062 8.690998 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733640 4.909785 6.823689 6.145392 7.008901 34 H 7.083205 6.476363 8.293752 7.780470 8.610061 35 H 6.262562 4.725538 7.206752 5.914073 7.064967 36 H 7.717623 6.398436 8.780441 7.641864 8.755379 37 H 6.541040 5.591902 7.645927 6.848163 7.787935 38 H 6.965592 5.254140 7.809378 6.323622 7.537072 39 H 8.870159 7.072744 9.756064 8.149013 9.442418 40 H 11.179347 10.263175 12.416466 11.595523 12.615824 41 H 11.280766 9.549395 12.217305 10.632506 11.929675 42 H 9.188340 8.482225 10.289094 9.661915 10.512508 43 H 2.932051 4.329677 4.271319 5.333232 5.317429 44 H 9.627904 8.110064 10.316002 8.910190 9.992703 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969284 2.632000 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483430 4.864426 4.903142 1.774367 38 H 8.700176 4.050710 2.602132 3.472969 3.491864 39 H 10.592183 4.314121 4.552821 4.598602 3.559432 40 H 13.975275 4.506072 6.160858 4.660336 6.484496 41 H 13.077555 5.801477 6.627303 6.136239 5.586592 42 H 11.776152 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722179 5.433225 5.936488 44 H 10.955829 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867873 5.948280 7.113284 6.724866 46 H 4.608234 5.582588 4.415864 5.965826 3.871693 47 H 2.679506 8.980834 7.715769 9.136436 8.224863 48 H 2.681522 8.061400 6.627410 8.296551 6.131076 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535133 6.302392 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703639 43 H 6.827653 5.588285 6.718538 8.400807 9.375077 44 H 7.335236 8.394377 3.709959 4.758053 7.205004 45 H 8.026157 6.748377 7.500516 9.376271 11.218922 46 H 5.569757 4.982416 4.337222 6.054038 9.507592 47 H 9.765325 8.558184 8.841841 10.813940 13.319399 48 H 7.888272 7.263607 6.398465 8.119458 11.935400 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666844 0.000000 44 H 5.920342 4.170250 9.359244 0.000000 45 H 11.718162 9.246025 2.271325 10.118288 0.000000 46 H 8.531359 7.927003 4.798474 7.359551 4.300287 47 H 13.268181 11.104825 4.721839 11.245046 2.456556 48 H 10.575615 10.055095 6.354238 8.860023 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565469692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2407 727. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000205 -0.000000782 -0.000000568 2 9 0.000000135 -0.000000850 -0.000000220 3 9 0.000000049 -0.000000089 -0.000000120 4 8 -0.000000065 0.000000351 0.000000137 5 7 -0.000000137 -0.000000372 0.000000738 6 7 0.000000087 0.000000040 -0.000000346 7 7 -0.000000247 -0.000000004 0.000001011 8 7 -0.000000301 -0.000000468 0.000001379 9 7 -0.000000191 0.000001181 0.000000139 10 6 0.000000012 -0.000000066 0.000000017 11 6 0.000000121 -0.000000151 -0.000000464 12 6 -0.000000047 -0.000000426 0.000000332 13 6 0.000000032 -0.000000082 -0.000000003 14 6 0.000000159 0.000000243 -0.000000775 15 6 0.000000143 -0.000000246 -0.000000449 16 6 0.000000047 -0.000000471 -0.000000133 17 6 -0.000000045 0.000000309 0.000000027 18 6 0.000000088 -0.000000140 -0.000000389 19 6 0.000000087 -0.000000474 -0.000000193 20 6 -0.000000056 0.000000303 0.000000019 21 6 -0.000000156 -0.000000715 0.000001017 22 6 0.000000170 -0.000000592 -0.000000499 23 6 0.000000031 -0.000000090 -0.000000066 24 6 0.000000049 0.000000124 -0.000000239 25 6 -0.000000285 -0.000000100 0.000001334 26 6 0.000000073 -0.000000015 -0.000000323 27 6 -0.000000066 0.000000563 -0.000000119 28 6 0.000000004 0.000000226 -0.000000147 29 6 -0.000000137 0.000000851 -0.000000074 30 6 -0.000000083 0.000000665 -0.000000019 31 6 0.000000114 0.000001047 -0.000000074 32 1 0.000000177 -0.000000453 -0.000000584 33 1 -0.000000056 -0.000000400 0.000000375 34 1 0.000000018 -0.000000772 0.000000224 35 1 0.000000110 0.000000548 -0.000000667 36 1 0.000000157 0.000000308 -0.000000805 37 1 0.000000246 0.000000165 -0.000001105 38 1 -0.000000143 0.000000369 0.000000461 39 1 -0.000000078 0.000000612 0.000000119 40 1 0.000000139 -0.000000784 -0.000000258 41 1 -0.000000070 0.000000611 0.000000072 42 1 -0.000000125 -0.000001013 0.000000906 43 1 0.000000203 -0.000000808 -0.000000532 44 1 -0.000000397 0.000000171 0.000001600 45 1 0.000000133 -0.000000343 -0.000000445 46 1 -0.000000046 0.000000688 -0.000000090 47 1 0.000000066 0.000000142 -0.000000261 48 1 -0.000000124 0.000001190 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001600 RMS 0.000000464 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 0.000000017 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 95 DE= 3.23D-11 DEPred=-1.95D-12 R=-1.66D+01 Trust test=-1.66D+01 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00241 0.00311 0.00467 0.00576 Eigenvalues --- 0.00703 0.00957 0.01214 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01930 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02189 0.02195 Eigenvalues --- 0.02204 0.02228 0.02233 0.02259 0.02382 Eigenvalues --- 0.02444 0.02640 0.02721 0.02878 0.03816 Eigenvalues --- 0.04742 0.04872 0.05193 0.05529 0.05607 Eigenvalues --- 0.05624 0.05821 0.05950 0.06409 0.07176 Eigenvalues --- 0.07817 0.08085 0.08294 0.09416 0.12287 Eigenvalues --- 0.13910 0.15125 0.15313 0.15956 0.15995 Eigenvalues --- 0.16001 0.16006 0.16009 0.16012 0.16014 Eigenvalues --- 0.16018 0.16103 0.16119 0.16448 0.17398 Eigenvalues --- 0.18073 0.18711 0.19993 0.20818 0.21960 Eigenvalues --- 0.22430 0.22718 0.23064 0.23967 0.24104 Eigenvalues --- 0.24155 0.24465 0.24830 0.24929 0.25023 Eigenvalues --- 0.25154 0.25715 0.25769 0.26092 0.26519 Eigenvalues --- 0.27101 0.27361 0.28187 0.29151 0.30803 Eigenvalues --- 0.31727 0.31976 0.33126 0.34252 0.34433 Eigenvalues --- 0.34540 0.34659 0.34713 0.34843 0.35207 Eigenvalues --- 0.35305 0.35438 0.35507 0.35539 0.35563 Eigenvalues --- 0.35645 0.35714 0.35750 0.36008 0.36132 Eigenvalues --- 0.36178 0.40418 0.41009 0.41740 0.42003 Eigenvalues --- 0.42461 0.42961 0.44038 0.44532 0.45457 Eigenvalues --- 0.45702 0.46159 0.46648 0.46974 0.47137 Eigenvalues --- 0.47220 0.48043 0.49390 0.49534 0.51060 Eigenvalues --- 0.51502 0.53003 0.53528 0.54857 0.59538 Eigenvalues --- 0.62508 0.63975 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.72024249D-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= 1.04009583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 -0.00000 0.00000 0.00000 0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 -0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 -0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 -0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 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-0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 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 0.000015 0.000004 NO Predicted change in Energy=-1.735050D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801159 2.573662 2 9 0 -3.571807 -1.088437 1.762074 3 9 0 -7.055758 -1.114347 -1.388145 4 8 0 -0.881494 0.248943 -1.298832 5 7 0 -2.097695 2.061156 0.693433 6 7 0 1.545450 -1.031313 0.247029 7 7 0 -1.780919 2.763222 -0.430088 8 7 0 -3.429266 3.811262 0.714034 9 7 0 8.644191 1.043174 -1.642078 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588492 0.252270 12 6 0 -1.417773 0.807711 0.993751 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813846 -2.555116 -0.943461 15 6 0 0.473756 -1.417743 0.869460 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549060 -0.283556 -1.777165 18 6 0 2.657254 -1.002423 1.071294 19 6 0 -5.327665 -1.107730 0.209040 20 6 0 -4.888881 -0.495664 -2.100924 21 6 0 -3.082335 2.703241 1.354404 22 6 0 2.414600 -1.387449 2.368533 23 6 0 -5.757332 -0.904311 -1.097019 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610167 3.797928 -0.369595 26 6 0 5.138486 -0.616785 1.258712 27 6 0 4.007944 -0.103757 -0.816667 28 6 0 6.344633 -0.202498 0.711606 29 6 0 5.210083 0.312386 -1.373803 30 6 0 6.390328 0.267280 -0.612927 31 6 0 7.633469 0.695270 -1.181393 32 1 0 -1.542249 -2.027671 1.017393 33 1 0 -0.355614 1.018406 1.134292 34 1 0 -1.835897 0.425651 1.924258 35 1 0 -0.157223 -2.147933 -1.712962 36 1 0 -1.803881 -2.721141 -1.375115 37 1 0 -0.415028 -3.519414 -0.617081 38 1 0 -1.049491 1.210160 -1.366279 39 1 0 -2.849505 0.027238 -2.543516 40 1 0 -6.008121 -1.427822 0.988359 41 1 0 -5.258940 -0.349803 -3.109118 42 1 0 -3.501920 2.336898 2.280675 43 1 0 3.102666 -1.446924 3.198615 44 1 0 -2.616095 4.564914 -1.131398 45 1 0 5.127368 -0.983308 2.279627 46 1 0 3.094396 -0.070033 -1.398066 47 1 0 7.254707 -0.241884 1.300146 48 1 0 5.242814 0.673982 -2.395837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782201 4.697069 0.000000 4 O 4.676225 4.289000 6.323613 0.000000 5 N 5.154890 3.637986 6.244932 2.955060 0.000000 6 N 2.575969 5.337129 8.755653 3.149412 4.799494 7 N 6.022561 4.779972 6.616444 2.808074 1.362184 8 N 7.241518 5.012560 6.467783 4.820050 2.199176 9 N 9.388879 12.859340 15.849535 9.564899 11.039883 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742964 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132482 6.421450 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267837 10.020178 4.439161 5.669024 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039662 3.844814 6.154969 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195342 5.921118 23 C 7.526503 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643280 11.181130 5.223400 6.599255 25 C 7.163518 5.417133 6.703072 4.055501 2.099770 26 C 4.730119 8.737564 12.488114 6.597778 7.736486 27 C 4.997736 8.066730 11.124450 4.925798 6.651773 28 C 6.107512 10.011202 13.594517 7.514158 8.740558 29 C 6.318624 9.429614 12.348547 6.092368 7.793284 30 C 6.798877 10.330669 13.539094 7.304121 8.773317 31 C 8.227313 11.721938 14.801718 8.527461 10.003807 32 H 2.781433 2.357078 6.084370 3.314283 4.139080 33 H 3.353849 3.895741 7.470158 2.605517 2.077626 34 H 3.475208 2.309146 6.371072 3.366068 2.063575 35 H 4.395667 4.985758 6.983093 2.537929 5.222317 36 H 4.792827 3.953889 5.492191 3.110952 5.218773 37 H 3.807222 4.640611 7.104799 3.857835 5.974243 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941741 3.465076 6.164502 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243119 6.754726 44 H 8.099241 6.422301 7.213219 4.654512 3.141266 45 H 4.460954 8.715192 12.723926 7.101425 7.999144 46 H 4.925316 7.447274 10.203740 3.989898 5.989503 47 H 6.807331 10.869381 14.586895 8.555312 9.650881 48 H 7.140770 9.904135 12.468698 6.236282 8.083991 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633109 10.635338 12.608804 0.000000 10 C 3.240263 3.009955 4.531472 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566552 2.446062 3.625694 10.404142 1.555421 13 C 4.692807 3.474083 4.457983 11.854984 1.542537 14 C 3.050495 5.429871 7.079440 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733544 12.950511 2.585603 17 C 5.532678 3.771444 4.794576 12.265962 2.559821 18 C 1.384325 6.010958 7.768199 6.884059 4.467456 19 C 6.873645 5.288871 5.296737 14.257131 3.879800 20 C 6.870256 4.803275 5.348277 13.628008 3.857593 21 C 6.048930 2.209455 1.325951 12.216633 3.628888 22 C 2.320137 6.531672 7.994669 7.797483 4.856443 23 C 7.426521 5.450455 5.562053 14.542821 4.347264 24 C 2.461847 6.697404 8.586075 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656262 4.163058 26 C 3.755695 7.883823 9.659743 4.843554 6.864711 27 C 2.838254 6.471473 8.542980 4.846807 5.615135 28 C 4.892333 8.724882 10.565954 3.518451 7.959418 29 C 4.226365 7.468019 9.551940 3.521239 6.906414 30 C 5.089077 8.545902 10.523547 2.596356 7.985697 31 C 6.487330 9.668071 11.648440 1.163970 9.303087 32 H 3.334677 5.010472 6.143778 10.966605 2.150741 33 H 2.933023 2.742840 4.174207 9.418351 2.165306 34 H 4.045904 3.318163 3.932662 11.087485 2.198709 35 H 2.826217 5.329315 7.218627 9.362323 2.845344 36 H 4.087162 5.565236 7.048312 11.108716 2.785481 37 H 3.283414 6.432118 8.037182 10.194964 3.518417 38 H 3.789549 1.955363 4.093502 9.699042 1.947386 39 H 5.312560 3.618572 5.026589 11.573667 2.720136 40 H 7.600212 6.119320 5.845832 15.090238 4.741281 41 H 7.617605 5.381891 5.939584 14.049543 4.727916 42 H 6.399727 3.239110 2.152532 12.829253 4.032851 43 H 3.362963 7.398800 8.745731 7.767973 5.879042 44 H 7.108887 2.106050 2.152872 11.809212 5.000804 45 H 4.118725 8.312851 9.932521 5.643974 7.164548 46 H 2.455530 5.721278 7.879314 5.665598 4.826115 47 H 5.858999 9.678167 11.441975 3.498389 8.941524 48 H 4.854201 7.586957 9.732358 3.503402 7.224499 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947126 18 C 3.693103 4.459646 5.944433 4.303328 2.231791 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663141 6.170619 5.464747 22 C 3.934239 4.625564 6.236000 4.770284 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563963 7.076570 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194406 6.714457 8.378520 6.636034 4.748974 27 C 5.233977 5.791960 7.081823 5.410629 4.130384 28 C 7.386267 7.832949 9.479922 7.714784 5.997411 29 C 6.598499 7.055434 8.351333 6.685468 5.518910 30 C 7.568435 7.989989 9.476288 7.744372 6.327922 31 C 8.945428 9.309613 10.775920 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091937 3.479493 4.158977 2.587046 34 H 2.781358 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482975 41 H 5.645317 5.738287 3.432396 5.414087 7.059276 42 H 5.129774 2.887603 3.960046 6.446130 5.647553 43 H 4.968836 5.511732 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384034 6.906526 8.651694 6.939518 4.881947 46 H 4.577291 5.181785 6.231819 4.653671 3.718299 47 H 8.327268 8.741135 10.466003 8.688289 6.895609 48 H 7.057958 7.474665 8.593903 7.015668 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800900 4.352644 6.837760 4.569121 5.043400 22 C 6.691861 7.346471 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216260 25 C 4.952647 4.418290 7.270849 5.637828 5.159939 26 C 9.160852 9.208748 2.518006 10.530107 10.575912 27 C 8.135044 7.619921 2.489249 9.445297 8.997578 28 C 10.354921 10.202240 3.790253 11.718129 11.583959 29 C 9.456145 8.788653 3.771493 10.750174 10.157299 30 C 10.496200 10.022489 4.287725 11.826987 11.402489 31 C 11.842532 11.241085 5.720094 13.159601 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628372 5.486150 5.771442 34 H 2.902042 4.139859 4.791173 4.181588 5.135330 35 H 4.588929 3.870992 4.121353 5.613339 5.026837 36 H 3.402005 3.024750 5.370348 4.186847 3.872567 37 H 4.571191 4.651744 4.315642 5.534681 5.600019 38 H 4.050796 2.940724 4.957543 5.114393 4.265027 39 H 3.355168 1.083173 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721619 4.830638 7.109788 4.414802 5.398654 43 H 7.612516 8.387924 2.218439 8.951151 9.636122 44 H 5.844302 4.979467 7.978427 6.428707 5.631605 45 H 9.289286 9.603521 2.749891 10.658824 10.943138 46 H 7.369390 6.657688 2.675478 8.636591 8.025452 47 H 11.288145 11.233563 4.665551 12.659237 12.613422 48 H 9.790295 8.865476 4.638583 11.031541 10.203248 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116592 8.889541 0.000000 24 C 7.804305 2.546449 9.844818 0.000000 25 C 2.096058 7.722290 5.704810 7.931754 0.000000 26 C 8.866432 3.040588 11.151277 1.406466 9.065467 27 C 7.928735 3.785777 9.802046 1.406135 7.695610 28 C 9.885557 4.426587 12.256477 2.431518 9.867160 29 C 9.051160 4.970839 11.038168 2.431243 8.620542 30 C 9.976754 5.237713 12.213624 2.813532 9.671276 31 C 11.193331 6.646524 13.486265 4.245917 10.733945 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212806 3.871120 6.152573 4.633057 3.882066 34 H 2.658149 4.642352 5.125873 6.040112 4.151326 35 H 6.441963 4.883770 5.769506 4.927687 6.570756 36 H 6.205533 5.795621 4.359814 6.424047 6.645257 37 H 7.051432 4.633137 5.967353 5.385287 7.643518 38 H 3.709967 5.718069 5.167907 5.629196 3.182080 39 H 4.733812 7.337599 3.378697 7.476990 4.359051 40 H 5.075420 8.535147 2.164661 10.006482 6.379545 41 H 5.829384 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991688 5.196262 8.194216 3.154959 43 H 7.673280 1.079819 9.861363 2.953571 8.536807 44 H 3.140449 8.543304 6.307216 8.497091 1.081039 45 H 9.046872 2.744147 11.396696 2.166607 9.473545 46 H 7.308840 4.047836 8.896051 2.148702 6.968566 47 H 10.748541 5.087279 13.247580 3.414328 10.789988 48 H 9.353625 5.911642 11.188438 3.414062 8.691030 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535759 8.417275 33 H 5.733625 4.909799 6.823678 6.145404 7.008901 34 H 7.083194 6.476374 8.293742 7.780480 8.610061 35 H 6.262571 4.725529 7.206760 5.914066 7.064967 36 H 7.717631 6.398428 8.780447 7.641857 8.755379 37 H 6.541053 5.591890 7.645938 6.848153 7.787935 38 H 6.965584 5.254151 7.809371 6.323632 7.537072 39 H 8.870158 7.072749 9.756063 8.149018 9.442420 40 H 11.179343 10.263178 12.416463 11.595526 12.615824 41 H 11.280766 9.549399 12.217305 10.632509 11.929677 42 H 9.188322 8.482240 10.289078 9.661929 10.512508 43 H 2.932050 4.329679 4.271318 5.333235 5.317431 44 H 9.627885 8.110083 10.315985 8.910209 9.992704 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969285 2.632000 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102764 2.483430 4.864426 4.903142 1.774367 38 H 8.700177 4.050710 2.602132 3.472969 3.491864 39 H 10.592185 4.314122 4.552821 4.598601 3.559433 40 H 13.975275 4.506071 6.160858 4.660335 6.484496 41 H 13.077558 5.801477 6.627302 6.136239 5.586594 42 H 11.776152 4.948298 3.598869 2.560377 6.873852 43 H 6.655948 5.164323 4.722180 5.433225 5.936487 44 H 10.955830 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867876 5.948255 7.113263 6.724881 46 H 4.608234 5.582586 4.415892 5.965846 3.871673 47 H 2.679506 8.980836 7.715751 9.136421 8.224874 48 H 2.681522 8.061398 6.627430 8.296567 6.131062 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993427 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467758 7.226498 4.536983 5.388227 4.703641 43 H 6.827653 5.588285 6.718539 8.400808 9.375076 44 H 7.335236 8.394377 3.709959 4.758052 7.205005 45 H 8.026171 6.748400 7.500501 9.376269 11.218916 46 H 5.569741 4.982391 4.337246 6.054046 9.507598 47 H 9.765335 8.558201 8.841830 10.813938 13.319394 48 H 7.888260 7.263588 6.398482 8.119465 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666844 0.000000 44 H 5.920342 4.170250 9.359245 0.000000 45 H 11.718161 9.245993 2.271321 10.118255 0.000000 46 H 8.531365 7.927032 4.798477 7.359590 4.300288 47 H 13.268181 11.104800 4.721838 11.245019 2.456555 48 H 10.575620 10.055119 6.354241 8.860057 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564521539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1644 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1453 732. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000204 -0.000000769 -0.000000582 2 9 0.000000128 -0.000000850 -0.000000219 3 9 0.000000016 -0.000000096 -0.000000123 4 8 -0.000000052 0.000000364 0.000000155 5 7 -0.000000132 -0.000000385 0.000000815 6 7 0.000000088 0.000000035 -0.000000361 7 7 -0.000000243 -0.000000004 0.000000948 8 7 -0.000000257 -0.000000533 0.000001383 9 7 -0.000000082 0.000001220 0.000000086 10 6 -0.000000027 -0.000000072 -0.000000009 11 6 0.000000139 -0.000000172 -0.000000483 12 6 -0.000000045 -0.000000444 0.000000333 13 6 -0.000000003 -0.000000074 -0.000000048 14 6 0.000000158 0.000000266 -0.000000776 15 6 0.000000108 -0.000000258 -0.000000424 16 6 0.000000116 -0.000000452 -0.000000144 17 6 -0.000000024 0.000000301 0.000000071 18 6 0.000000108 -0.000000154 -0.000000389 19 6 0.000000083 -0.000000485 -0.000000146 20 6 -0.000000004 0.000000315 0.000000009 21 6 -0.000000213 -0.000000666 0.000000993 22 6 0.000000177 -0.000000579 -0.000000487 23 6 0.000000025 -0.000000083 -0.000000116 24 6 0.000000067 0.000000149 -0.000000305 25 6 -0.000000315 -0.000000047 0.000001354 26 6 0.000000061 -0.000000021 -0.000000330 27 6 0.000000016 0.000000585 -0.000000106 28 6 0.000000055 0.000000281 -0.000000307 29 6 -0.000000021 0.000000854 0.000000022 30 6 -0.000000022 0.000000711 -0.000000115 31 6 -0.000000290 0.000000905 0.000000122 32 1 0.000000175 -0.000000458 -0.000000583 33 1 -0.000000037 -0.000000394 0.000000375 34 1 0.000000021 -0.000000769 0.000000230 35 1 0.000000102 0.000000539 -0.000000659 36 1 0.000000165 0.000000311 -0.000000800 37 1 0.000000247 0.000000173 -0.000001105 38 1 -0.000000144 0.000000352 0.000000463 39 1 -0.000000102 0.000000603 0.000000133 40 1 0.000000122 -0.000000789 -0.000000248 41 1 -0.000000073 0.000000606 0.000000079 42 1 -0.000000108 -0.000001016 0.000000887 43 1 0.000000196 -0.000000800 -0.000000535 44 1 -0.000000391 0.000000163 0.000001601 45 1 0.000000139 -0.000000374 -0.000000449 46 1 -0.000000040 0.000000709 -0.000000073 47 1 0.000000045 0.000000114 -0.000000270 48 1 -0.000000138 0.000001189 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001601 RMS 0.000000465 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 0.000000024 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 96 DE= 1.68D-11 DEPred=-1.74D-12 R=-9.70D+00 Trust test=-9.70D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00241 0.00298 0.00455 0.00579 Eigenvalues --- 0.00705 0.00958 0.01221 0.01423 0.01454 Eigenvalues --- 0.01749 0.01841 0.01933 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02188 0.02195 Eigenvalues --- 0.02204 0.02228 0.02233 0.02259 0.02386 Eigenvalues --- 0.02444 0.02645 0.02734 0.02877 0.03816 Eigenvalues --- 0.04742 0.04876 0.05192 0.05529 0.05608 Eigenvalues --- 0.05622 0.05823 0.05957 0.06406 0.07192 Eigenvalues --- 0.07821 0.08083 0.08292 0.09421 0.12284 Eigenvalues --- 0.13952 0.15167 0.15303 0.15956 0.15995 Eigenvalues --- 0.16001 0.16006 0.16009 0.16011 0.16014 Eigenvalues --- 0.16018 0.16105 0.16117 0.16436 0.17394 Eigenvalues --- 0.18061 0.18709 0.20179 0.21002 0.21961 Eigenvalues --- 0.22435 0.22724 0.23060 0.23981 0.24100 Eigenvalues --- 0.24169 0.24469 0.24835 0.24928 0.25028 Eigenvalues --- 0.25158 0.25721 0.25766 0.26114 0.26506 Eigenvalues --- 0.27078 0.27351 0.28200 0.29157 0.30812 Eigenvalues --- 0.31751 0.31972 0.33258 0.34298 0.34432 Eigenvalues --- 0.34539 0.34657 0.34712 0.34852 0.35202 Eigenvalues --- 0.35302 0.35438 0.35505 0.35537 0.35570 Eigenvalues --- 0.35646 0.35710 0.35750 0.36008 0.36147 Eigenvalues --- 0.36186 0.40392 0.40998 0.41705 0.41999 Eigenvalues --- 0.42394 0.42953 0.44021 0.44548 0.45466 Eigenvalues --- 0.45695 0.46167 0.46716 0.46984 0.47132 Eigenvalues --- 0.47279 0.48013 0.49382 0.49524 0.51119 Eigenvalues --- 0.51500 0.52966 0.53547 0.54868 0.59575 Eigenvalues --- 0.62532 0.64005 1.25531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.21723150D-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= 1.09969873D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90972 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92919 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25021 A60 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 -0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 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-3.05651 D47 1.12696 -0.00000 0.00000 0.00000 0.00000 1.12697 D48 -3.09135 0.00000 0.00000 0.00000 0.00000 -3.09134 D49 0.05740 0.00000 0.00000 0.00001 0.00001 0.05740 D50 1.13564 0.00000 0.00000 0.00000 0.00000 1.13564 D51 -1.99880 0.00000 0.00000 0.00000 0.00000 -1.99880 D52 -0.97974 -0.00000 0.00000 0.00000 0.00000 -0.97974 D53 2.16900 -0.00000 0.00000 0.00001 0.00001 2.16901 D54 1.12591 0.00000 0.00000 -0.00000 -0.00000 1.12591 D55 -0.97778 0.00000 0.00000 -0.00000 -0.00000 -0.97779 D56 -3.06642 0.00000 0.00000 -0.00000 -0.00000 -3.06642 D57 -1.07871 -0.00000 0.00000 -0.00000 -0.00000 -1.07871 D58 3.10078 -0.00000 0.00000 -0.00000 -0.00000 3.10078 D59 1.01215 -0.00000 0.00000 -0.00000 -0.00000 1.01215 D60 -3.12148 0.00000 0.00000 -0.00000 -0.00000 -3.12149 D61 1.05801 0.00000 0.00000 -0.00000 -0.00000 1.05801 D62 -1.03062 0.00000 0.00000 -0.00000 -0.00000 -1.03063 D63 1.96625 0.00000 0.00000 -0.00000 -0.00000 1.96625 D64 -1.21101 0.00000 0.00000 -0.00000 -0.00000 -1.21101 D65 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-3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00401 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.431890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801135 2.573676 2 9 0 -3.571811 -1.088418 1.762078 3 9 0 -7.055751 -1.114363 -1.388152 4 8 0 -0.881489 0.248939 -1.298830 5 7 0 -2.097697 2.061161 0.693423 6 7 0 1.545450 -1.031312 0.247035 7 7 0 -1.780925 2.763221 -0.430103 8 7 0 -3.429277 3.811261 0.714012 9 7 0 8.644189 1.043176 -1.642079 10 6 0 -1.567084 -0.226784 -0.158139 11 6 0 -0.895875 -1.588488 0.252282 12 6 0 -1.417774 0.807720 0.993749 13 6 0 -3.056454 -0.467854 -0.479198 14 6 0 -0.813846 -2.555120 -0.943441 15 6 0 0.473756 -1.417735 0.869472 16 6 0 -3.985249 -0.883647 0.479319 17 6 0 -3.549053 -0.283571 -1.777168 18 6 0 2.657255 -1.002418 1.071299 19 6 0 -5.327664 -1.107728 0.209039 20 6 0 -4.888873 -0.495683 -2.100929 21 6 0 -3.082342 2.703245 1.354389 22 6 0 2.414602 -1.387430 2.368542 23 6 0 -5.757327 -0.904323 -1.097024 24 6 0 3.950185 -0.573005 0.507602 25 6 0 -2.610177 3.797924 -0.369617 26 6 0 5.138502 -0.616864 1.258685 27 6 0 4.007930 -0.103683 -0.816640 28 6 0 6.344649 -0.202576 0.711578 29 6 0 5.210068 0.312461 -1.373777 30 6 0 6.390327 0.267280 -0.612927 31 6 0 7.633467 0.695271 -1.181394 32 1 0 -1.542250 -2.027661 1.017409 33 1 0 -0.355614 1.018417 1.134287 34 1 0 -1.835895 0.425665 1.924258 35 1 0 -0.157222 -2.147943 -1.712945 36 1 0 -1.803880 -2.721150 -1.375094 37 1 0 -0.415027 -3.519415 -0.617054 38 1 0 -1.049493 1.210154 -1.366285 39 1 0 -2.849496 0.027216 -2.543520 40 1 0 -6.008123 -1.427813 0.988358 41 1 0 -5.258928 -0.349833 -3.109126 42 1 0 -3.501927 2.336905 2.280661 43 1 0 3.102668 -1.446891 3.198626 44 1 0 -2.616108 4.564905 -1.131425 45 1 0 5.127396 -0.983455 2.279576 46 1 0 3.094370 -0.069903 -1.398018 47 1 0 7.254734 -0.242024 1.300095 48 1 0 5.242787 0.674117 -2.395790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456578 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676222 4.288999 6.323613 0.000000 5 N 5.154887 3.637978 6.244934 2.955061 0.000000 6 N 2.575969 5.337132 8.755650 3.149409 4.799498 7 N 6.022559 4.779964 6.616442 2.808075 1.362183 8 N 7.241515 5.012545 6.467779 4.820051 2.199176 9 N 9.388877 12.859341 15.849529 9.564893 11.039882 10 C 3.913956 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112906 6.392174 2.404640 3.867676 12 C 3.742961 2.970782 6.415188 2.419866 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947910 14 C 3.923028 4.132484 6.421443 2.827300 5.063364 15 C 1.768805 4.155937 7.866536 3.052216 4.329675 16 C 5.260099 1.363207 3.601203 3.752051 3.504366 17 C 6.303253 3.629678 3.624705 2.761932 3.702434 18 C 2.554503 6.267841 10.020175 4.439157 5.669028 19 C 6.559981 2.344210 2.353157 4.886991 4.550733 20 C 7.441398 4.124174 2.363510 4.154148 4.704946 21 C 6.039658 3.844801 6.154968 4.231659 1.348581 22 C 1.725638 6.024479 10.191904 5.195338 5.921119 23 C 7.526505 3.603448 1.347137 5.014432 5.039115 24 C 4.000753 7.643284 11.181126 5.223396 6.599261 25 C 7.163516 5.417121 6.703067 4.055502 2.099770 26 C 4.730118 8.737581 12.488117 6.597787 7.736532 27 C 4.997735 8.066719 11.124439 4.925776 6.651731 28 C 6.107511 10.011216 13.594519 7.514165 8.740598 29 C 6.318622 9.429605 12.348536 6.092349 7.793247 30 C 6.798875 10.330671 13.539089 7.304116 8.773319 31 C 8.227310 11.721938 14.801712 8.527455 10.003807 32 H 2.781435 2.357081 6.084368 3.314283 4.139077 33 H 3.353847 3.895741 7.470160 2.605513 2.077627 34 H 3.475203 2.309146 6.371079 3.366068 2.063575 35 H 4.395667 4.985759 6.983085 2.537931 5.222318 36 H 4.792828 3.953889 5.492184 3.110956 5.218773 37 H 3.807223 4.640614 7.104793 3.857836 5.974242 38 H 5.275998 4.629490 6.440419 0.978115 2.462792 39 H 6.519093 4.506057 4.508953 2.339117 3.896144 40 H 6.953448 2.578652 2.616023 5.858762 5.248938 41 H 8.398245 5.207735 2.602850 4.774691 5.501423 42 H 5.941736 3.465061 6.164504 4.902963 2.137105 43 H 2.458085 6.836727 11.150900 6.243113 6.754722 44 H 8.099240 6.422289 7.213212 4.654513 3.141266 45 H 4.460954 8.715218 12.723932 7.101442 7.999222 46 H 4.925313 7.447251 10.203723 3.989857 5.989418 47 H 6.807331 10.869402 14.586900 8.555325 9.650943 48 H 7.140769 9.904117 12.468682 6.236253 8.083925 6 7 8 9 10 6 N 0.000000 7 N 5.091343 0.000000 8 N 6.958196 2.263725 0.000000 9 N 7.633109 10.635340 12.608808 0.000000 10 C 3.240262 3.009954 4.531470 10.396392 0.000000 11 C 2.504105 4.492921 5.982358 10.076065 1.572642 12 C 3.566555 2.446062 3.625694 10.404140 1.555421 13 C 4.692806 3.474080 4.457978 11.854980 1.542536 14 C 3.050492 5.429873 7.079438 10.143483 2.570062 15 C 1.298182 4.924721 6.526885 8.894939 2.576698 16 C 5.537544 4.357262 4.733534 12.950508 2.585603 17 C 5.532674 3.771445 4.794576 12.265955 2.559821 18 C 1.384324 6.010964 7.768207 6.884058 4.467456 19 C 6.873644 5.288866 5.296727 14.257128 3.879799 20 C 6.870251 4.803276 5.348278 13.628000 3.857593 21 C 6.048934 2.209455 1.325951 12.216635 3.628886 22 C 2.320137 6.531674 7.994672 7.797480 4.856443 23 C 7.426518 5.450453 5.562049 14.542816 4.347264 24 C 2.461847 6.697412 8.586085 5.409884 5.568064 25 C 6.400861 1.327376 1.358438 11.656267 4.163057 26 C 3.755692 7.883873 9.659803 4.843554 6.864723 27 C 2.838258 6.471429 8.542935 4.846807 5.615118 28 C 4.892331 8.724926 10.566008 3.518450 7.959428 29 C 4.226367 7.467980 9.551897 3.521238 6.906399 30 C 5.089077 8.545906 10.523554 2.596356 7.985694 31 C 6.487330 9.668073 11.648445 1.163971 9.303084 32 H 3.334678 5.010470 6.143772 10.966606 2.150741 33 H 2.933027 2.742840 4.174209 9.418348 2.165305 34 H 4.045905 3.318163 3.932661 11.087481 2.198709 35 H 2.826213 5.329318 7.218626 9.362324 2.845344 36 H 4.087159 5.565237 7.048309 11.108717 2.785482 37 H 3.283410 6.432119 8.037179 10.194965 3.518417 38 H 3.789552 1.955364 4.093503 9.699042 1.947385 39 H 5.312554 3.618577 5.026594 11.573659 2.720136 40 H 7.600213 6.119314 5.845819 15.090236 4.741282 41 H 7.617598 5.381894 5.939588 14.049533 4.727916 42 H 6.399729 3.239110 2.152532 12.829254 4.032848 43 H 3.362963 7.398797 8.745729 7.767968 5.879040 44 H 7.108893 2.106050 2.152872 11.809218 5.000802 45 H 4.118719 8.312932 9.932621 5.643974 7.164570 46 H 2.455537 5.721185 7.879218 5.665598 4.826082 47 H 5.858996 9.678235 11.442059 3.498388 8.941541 48 H 4.854205 7.586884 9.732278 3.503401 7.224475 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545965 0.000000 14 C 1.539760 3.927611 3.098628 0.000000 15 C 1.511943 2.923350 3.896610 2.497642 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507793 17 C 3.586199 3.662137 1.400478 3.651903 4.947123 18 C 3.693102 4.459649 5.944432 4.303324 2.231790 19 C 4.457998 4.424019 2.457947 4.878290 5.847115 20 C 4.761917 4.829536 2.447150 4.710298 6.199295 21 C 4.941077 2.548306 3.663137 6.170616 5.464746 22 C 3.934240 4.625564 6.236001 4.770283 2.452552 23 C 5.091406 5.112156 2.804804 5.214089 6.554166 24 C 4.957893 5.563966 7.076569 5.360065 3.595841 25 C 5.686741 3.495985 4.290458 6.627010 6.184584 26 C 6.194401 6.714490 8.378529 6.636010 4.748971 27 C 5.233980 5.791927 7.081809 5.410651 4.130386 28 C 7.386264 7.832976 9.479929 7.714764 5.997409 29 C 6.598501 7.055405 8.351320 6.685487 5.518912 30 C 7.568435 7.989988 9.476285 7.744371 6.327921 31 C 8.945427 9.309611 10.775916 9.054212 7.741596 32 H 1.093659 2.838210 2.639251 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587048 34 H 2.781357 1.089329 2.839849 4.260676 3.137703 35 H 2.172721 4.201324 3.570767 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723372 38 H 3.236627 2.422260 2.762341 3.796263 3.771564 39 H 3.774075 3.895033 2.132920 3.656855 4.977992 40 H 5.167465 5.105775 3.433306 5.655368 6.482977 41 H 5.645313 5.738291 3.432396 5.414078 7.059273 42 H 5.129769 2.887602 3.960043 6.446125 5.647551 43 H 4.968837 5.511728 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093914 7.346989 7.024445 45 H 6.384026 6.906584 8.651710 6.939475 4.881941 46 H 4.577297 5.181719 6.231792 4.653718 3.718303 47 H 8.327264 8.741179 10.466016 8.688259 6.895607 48 H 7.057963 7.474616 8.593883 7.015703 6.146660 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866495 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201454 2.429627 0.000000 21 C 3.800892 4.352646 6.837766 4.569114 5.043403 22 C 6.691865 7.346468 1.374756 8.042659 8.608840 23 C 2.371823 2.392572 8.690019 1.389886 1.388893 24 C 7.941562 7.844904 1.474387 9.298040 9.216255 25 C 4.952637 4.418290 7.270857 5.637818 5.159938 26 C 9.160863 9.208751 2.518006 10.530115 10.575913 27 C 8.135033 7.619906 2.489249 9.445286 8.997564 28 C 10.354930 10.202242 3.790253 11.718136 11.583959 29 C 9.456134 8.788639 3.771492 10.750164 10.157285 30 C 10.496199 10.022483 4.287724 11.826985 11.402482 31 C 11.842530 11.241078 5.720093 13.159598 12.612411 32 H 2.750737 3.857301 4.323178 3.978580 4.823989 33 H 4.149829 4.513291 3.628377 5.486151 5.771443 34 H 2.902045 4.139864 4.791174 4.181593 5.135337 35 H 4.588927 3.870985 4.121349 5.613335 5.026829 36 H 3.402004 3.024745 5.370344 4.186843 3.872559 37 H 4.571191 4.651739 4.315637 5.534678 5.600012 38 H 4.050792 2.940721 4.957547 5.114388 4.265023 39 H 3.355168 1.083172 6.667186 3.873756 2.151364 40 H 2.155750 3.873557 8.676209 1.082967 3.415447 41 H 3.845016 2.168451 8.975955 3.404313 1.083824 42 H 3.721611 4.830641 7.109793 4.414797 5.398658 43 H 7.612518 8.387921 2.218439 8.951153 9.636119 44 H 5.844292 4.979466 7.978436 6.428697 5.631603 45 H 9.289305 9.603529 2.749889 10.658838 10.943143 46 H 7.369367 6.657663 2.675478 8.636571 8.025431 47 H 11.288161 11.233570 4.665551 12.659249 12.613426 48 H 9.790276 8.865455 4.638582 11.031524 10.203230 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116591 8.889542 0.000000 24 C 7.804313 2.546449 9.844815 0.000000 25 C 2.096058 7.722294 5.704805 7.931765 0.000000 26 C 8.866485 3.040589 11.151281 1.406465 9.065525 27 C 7.928693 3.785774 9.802034 1.406135 7.695564 28 C 9.885603 4.426587 12.256480 2.431518 9.867213 29 C 9.051121 4.970836 11.038156 2.431243 8.620500 30 C 9.976759 5.237711 12.213619 2.813531 9.671283 31 C 11.193334 6.646521 13.486259 4.245916 10.733950 32 H 4.986673 4.229909 4.847637 5.704627 6.082906 33 H 3.212808 3.871121 6.152575 4.633062 3.882067 34 H 2.658148 4.642351 5.125879 6.040114 4.151326 35 H 6.441962 4.883769 5.769499 4.927683 6.570757 36 H 6.205529 5.795620 4.359808 6.424044 6.645256 37 H 7.051429 4.633135 5.967349 5.385282 7.643518 38 H 3.709968 5.718071 5.167902 5.629200 3.182081 39 H 4.733818 7.337595 3.378697 7.476983 4.359056 40 H 5.075412 8.535152 2.164661 10.006484 6.379534 41 H 5.829389 9.484963 2.145790 9.896378 5.632467 42 H 1.080850 6.991688 5.196262 8.194223 3.154959 43 H 7.673277 1.079819 9.861363 2.953569 8.536805 44 H 3.140449 8.543308 6.307209 8.497102 1.081039 45 H 9.046962 2.744151 11.396705 2.166606 9.473640 46 H 7.308752 4.047831 8.896032 2.148702 6.968468 47 H 10.748614 5.087280 13.247587 3.414328 10.790069 48 H 9.353554 5.911638 11.188421 3.414062 8.690949 26 27 28 29 30 26 C 0.000000 27 C 2.418372 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730401 2.459782 2.460980 1.432386 32 H 6.832349 6.153854 8.101088 7.535763 8.417275 33 H 5.733666 4.909759 6.823710 6.145370 7.008900 34 H 7.083224 6.476343 8.293767 7.780452 8.610059 35 H 6.262546 4.725553 7.206739 5.914087 7.064966 36 H 7.717608 6.398448 8.780429 7.641876 8.755378 37 H 6.541015 5.591923 7.645907 6.848182 7.787934 38 H 6.965611 5.254123 7.809395 6.323607 7.537074 39 H 8.870159 7.072733 9.756063 8.149002 9.442412 40 H 11.179354 10.263169 12.416472 11.595518 12.615823 41 H 11.280764 9.549385 12.217302 10.632495 11.929668 42 H 9.188372 8.482198 10.289122 9.661891 10.512511 43 H 2.932053 4.329673 4.271319 5.333228 5.317427 44 H 9.627945 8.110036 10.316041 8.910165 9.992712 45 H 1.084772 3.407896 2.133094 3.877270 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969282 2.631997 1.779506 0.000000 35 H 8.310310 3.063919 4.262854 4.761369 0.000000 36 H 10.038575 2.504684 4.730626 4.559516 1.776005 37 H 9.102764 2.483431 4.864426 4.903140 1.774367 38 H 8.700177 4.050710 2.602132 3.472970 3.491867 39 H 10.592177 4.314119 4.552822 4.598607 3.559425 40 H 13.975274 4.506072 6.160860 4.660341 6.484494 41 H 13.077548 5.801473 6.627304 6.136246 5.586584 42 H 11.776153 4.948290 3.598871 2.560376 6.873849 43 H 6.655943 5.164326 4.722176 5.433220 5.936488 44 H 10.955837 7.016593 4.777119 5.203772 7.172629 45 H 4.590951 6.867867 5.948325 7.113318 6.724838 46 H 4.608234 5.582593 4.415812 5.965787 3.871729 47 H 2.679505 8.980832 7.715802 9.136461 8.224843 48 H 2.681522 8.061405 6.627373 8.296521 6.131101 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830395 0.000000 39 H 3.164182 4.713439 2.454635 0.000000 40 H 4.993423 6.183435 6.090256 4.956631 0.000000 41 H 4.535126 6.302385 4.815641 2.503486 4.302640 42 H 6.467752 7.226492 4.536983 5.388232 4.703634 43 H 6.827654 5.588286 6.718537 8.400803 9.375081 44 H 7.335236 8.394377 3.709959 4.758056 7.204992 45 H 8.026131 6.748333 7.500545 9.376274 11.218934 46 H 5.569784 4.982460 4.337182 6.054020 9.507580 47 H 9.765306 8.558153 8.841866 10.813942 13.319409 48 H 7.888293 7.263640 6.398437 8.119443 11.935390 41 42 43 44 45 41 H 0.000000 42 H 6.273390 0.000000 43 H 10.531266 7.666840 0.000000 44 H 5.920342 4.170251 9.359243 0.000000 45 H 11.718162 9.246080 2.271333 10.118354 0.000000 46 H 8.531345 7.926950 4.798469 7.359489 4.300287 47 H 13.268180 11.104870 4.721841 11.245105 2.456557 48 H 10.575601 10.055052 6.354233 8.859971 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6568734373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2496 1018. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2263 2130. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000218 -0.000000832 -0.000000512 2 9 0.000000100 -0.000000849 -0.000000165 3 9 -0.000000149 -0.000000108 -0.000000188 4 8 -0.000000160 0.000000304 0.000000068 5 7 -0.000000490 -0.000000218 0.000000808 6 7 -0.000000172 -0.000000171 -0.000000090 7 7 -0.000000121 0.000000073 0.000000878 8 7 -0.000000336 -0.000000599 0.000001384 9 7 -0.000000299 0.000001158 0.000000174 10 6 0.000000025 -0.000000174 0.000000165 11 6 0.000000145 -0.000000109 -0.000000464 12 6 0.000000028 -0.000000515 0.000000155 13 6 -0.000000018 -0.000000083 -0.000000117 14 6 0.000000161 0.000000227 -0.000000795 15 6 0.000000275 -0.000000040 -0.000000799 16 6 0.000000268 -0.000000437 -0.000000108 17 6 -0.000000067 0.000000351 0.000000033 18 6 0.000000273 -0.000000006 -0.000000272 19 6 -0.000000243 -0.000000489 -0.000000371 20 6 -0.000000098 0.000000296 0.000000010 21 6 0.000000043 -0.000000645 0.000001011 22 6 0.000000108 -0.000000657 -0.000000516 23 6 0.000000395 -0.000000062 0.000000124 24 6 0.000000052 0.000000119 -0.000000294 25 6 -0.000000211 -0.000000236 0.000001426 26 6 0.000000069 0.000000031 -0.000000414 27 6 -0.000000072 0.000000534 -0.000000088 28 6 -0.000000157 0.000000226 -0.000000212 29 6 -0.000000045 0.000000804 0.000000052 30 6 -0.000000059 0.000000708 -0.000000089 31 6 0.000000214 0.000001055 -0.000000106 32 1 0.000000243 -0.000000496 -0.000000536 33 1 -0.000000057 -0.000000339 0.000000395 34 1 -0.000000057 -0.000000790 0.000000253 35 1 0.000000090 0.000000554 -0.000000639 36 1 0.000000151 0.000000296 -0.000000829 37 1 0.000000241 0.000000139 -0.000001126 38 1 -0.000000061 0.000000457 0.000000446 39 1 -0.000000046 0.000000612 0.000000143 40 1 0.000000201 -0.000000788 -0.000000217 41 1 -0.000000073 0.000000607 0.000000094 42 1 -0.000000184 -0.000000963 0.000000931 43 1 0.000000252 -0.000000806 -0.000000553 44 1 -0.000000426 0.000000187 0.000001609 45 1 0.000000139 -0.000000343 -0.000000373 46 1 -0.000000045 0.000000686 -0.000000108 47 1 0.000000088 0.000000146 -0.000000230 48 1 -0.000000131 0.000001185 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001609 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000054 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 97 DE= -6.41D-11 DEPred=-1.43D-11 R= 4.48D+00 Trust test= 4.48D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00240 0.00309 0.00467 0.00573 Eigenvalues --- 0.00705 0.00958 0.01212 0.01422 0.01454 Eigenvalues --- 0.01748 0.01838 0.01930 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02111 0.02126 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02189 0.02195 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02379 Eigenvalues --- 0.02444 0.02648 0.02720 0.02882 0.03816 Eigenvalues --- 0.04738 0.04868 0.05194 0.05529 0.05605 Eigenvalues --- 0.05625 0.05823 0.05940 0.06409 0.07170 Eigenvalues --- 0.07815 0.08085 0.08304 0.09416 0.12279 Eigenvalues --- 0.13883 0.15078 0.15284 0.15951 0.15993 Eigenvalues --- 0.16001 0.16006 0.16009 0.16010 0.16014 Eigenvalues --- 0.16018 0.16102 0.16119 0.16449 0.17395 Eigenvalues --- 0.18083 0.18692 0.19930 0.20716 0.21961 Eigenvalues --- 0.22429 0.22722 0.23061 0.23964 0.24107 Eigenvalues --- 0.24154 0.24469 0.24825 0.24919 0.25024 Eigenvalues --- 0.25152 0.25718 0.25766 0.26081 0.26523 Eigenvalues --- 0.27112 0.27364 0.28197 0.29155 0.30809 Eigenvalues --- 0.31747 0.31980 0.33089 0.34242 0.34431 Eigenvalues --- 0.34539 0.34658 0.34712 0.34846 0.35203 Eigenvalues --- 0.35293 0.35437 0.35508 0.35537 0.35567 Eigenvalues --- 0.35646 0.35714 0.35750 0.36006 0.36132 Eigenvalues --- 0.36173 0.40414 0.40967 0.41760 0.41983 Eigenvalues --- 0.42458 0.42931 0.44016 0.44536 0.45468 Eigenvalues --- 0.45706 0.46161 0.46652 0.46974 0.47131 Eigenvalues --- 0.47226 0.48030 0.49401 0.49527 0.51132 Eigenvalues --- 0.51498 0.52996 0.53519 0.54859 0.59538 Eigenvalues --- 0.62533 0.63974 1.25515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.69318458D-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: 0.44982 0.55018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 -0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 -0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90972 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 0.00000 2.85716 R21 2.06672 0.00000 -0.00000 0.00000 -0.00000 2.06672 R22 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 -0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 -0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 -0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 -0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 -0.00000 0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 -0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 -0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 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1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 -0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 -0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 -0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 -0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 -0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 -0.00000 -0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 -0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 -0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 -0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 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-0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 0.00000 -0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 -0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 -0.00001 0.00000 -0.00001 0.01176 D103 0.00401 0.00000 -0.00000 -0.00000 -0.00000 0.00400 D104 -3.13079 -0.00000 -0.00001 0.00000 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00331 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 -0.00000 0.00000 3.13288 D112 -0.00550 0.00000 0.00000 -0.00000 0.00000 -0.00550 D113 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 -0.00000 0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 -0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 -0.00000 0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00275 0.00000 0.00000 -0.00000 0.00000 -0.00275 D121 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.725227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801149 2.573668 2 9 0 -3.571808 -1.088431 1.762076 3 9 0 -7.055756 -1.114354 -1.388146 4 8 0 -0.881493 0.248941 -1.298832 5 7 0 -2.097696 2.061159 0.693428 6 7 0 1.545450 -1.031312 0.247032 7 7 0 -1.780921 2.763222 -0.430096 8 7 0 -3.429269 3.811263 0.714022 9 7 0 8.644190 1.043176 -1.642078 10 6 0 -1.567085 -0.226786 -0.158140 11 6 0 -0.895875 -1.588491 0.252275 12 6 0 -1.417774 0.807715 0.993749 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813846 -2.555118 -0.943453 15 6 0 0.473756 -1.417739 0.869465 16 6 0 -3.985248 -0.883652 0.479318 17 6 0 -3.549058 -0.283562 -1.777165 18 6 0 2.657254 -1.002421 1.071296 19 6 0 -5.327665 -1.107730 0.209041 20 6 0 -4.888879 -0.495672 -2.100925 21 6 0 -3.082338 2.703244 1.354395 22 6 0 2.414601 -1.387441 2.368537 23 6 0 -5.757331 -0.904317 -1.097020 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610169 3.797927 -0.369607 26 6 0 5.138493 -0.616821 1.258700 27 6 0 4.007938 -0.103723 -0.816654 28 6 0 6.344640 -0.202533 0.711594 29 6 0 5.210076 0.312420 -1.373791 30 6 0 6.390328 0.267280 -0.612926 31 6 0 7.633469 0.695271 -1.181393 32 1 0 -1.542248 -2.027668 1.017400 33 1 0 -0.355615 1.018410 1.134290 34 1 0 -1.835898 0.425657 1.924257 35 1 0 -0.157223 -2.147937 -1.712955 36 1 0 -1.803880 -2.721145 -1.375106 37 1 0 -0.415027 -3.519415 -0.617070 38 1 0 -1.049491 1.210157 -1.366281 39 1 0 -2.849503 0.027229 -2.543517 40 1 0 -6.008121 -1.427820 0.988360 41 1 0 -5.258937 -0.349815 -3.109120 42 1 0 -3.501924 2.336903 2.280667 43 1 0 3.102667 -1.446910 3.198620 44 1 0 -2.616098 4.564910 -1.131412 45 1 0 5.127381 -0.983375 2.279604 46 1 0 3.094384 -0.069973 -1.398044 47 1 0 7.254719 -0.241947 1.300124 48 1 0 5.242802 0.674044 -2.395815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676224 4.289000 6.323613 0.000000 5 N 5.154890 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799496 7 N 6.022560 4.779971 6.616445 2.808074 1.362184 8 N 7.241517 5.012558 6.467783 4.820050 2.199176 9 N 9.388878 12.859340 15.849534 9.564897 11.039882 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392176 2.404639 3.867677 12 C 3.742963 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020177 4.439160 5.669026 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039661 3.844812 6.154969 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195341 5.921119 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643281 11.181129 5.223399 6.599258 25 C 7.163517 5.417132 6.703072 4.055501 2.099770 26 C 4.730119 8.737571 12.488116 6.597783 7.736507 27 C 4.997735 8.066725 11.124446 4.925789 6.651754 28 C 6.107512 10.011208 13.594519 7.514162 8.740576 29 C 6.318623 9.429610 12.348544 6.092361 7.793267 30 C 6.798876 10.330670 13.539093 7.304120 8.773318 31 C 8.227312 11.721938 14.801716 8.527460 10.003807 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353848 3.895741 7.470158 2.605516 2.077627 34 H 3.475207 2.309145 6.371073 3.366068 2.063576 35 H 4.395667 4.985758 6.983091 2.537930 5.222317 36 H 4.792827 3.953889 5.492189 3.110953 5.218773 37 H 3.807223 4.640612 7.104798 3.857835 5.974242 38 H 5.275997 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896138 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941741 3.465073 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243117 6.754725 44 H 8.099240 6.422299 7.213219 4.654512 3.141266 45 H 4.460954 8.715203 12.723929 7.101434 7.999180 46 H 4.925315 7.447264 10.203734 3.989881 5.989464 47 H 6.807331 10.869390 14.586898 8.555319 9.650909 48 H 7.140770 9.904127 12.468692 6.236270 8.083960 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635337 12.608804 0.000000 10 C 3.240263 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566554 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457982 11.854983 1.542537 14 C 3.050494 5.429872 7.079440 10.143483 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733542 12.950510 2.585603 17 C 5.532677 3.771445 4.794575 12.265960 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257130 3.879799 20 C 6.870255 4.803276 5.348277 13.628006 3.857593 21 C 6.048932 2.209455 1.325951 12.216633 3.628888 22 C 2.320137 6.531673 7.994671 7.797481 4.856443 23 C 7.426521 5.450455 5.562053 14.542820 4.347263 24 C 2.461847 6.697406 8.586079 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656262 4.163058 26 C 3.755693 7.883845 9.659769 4.843554 6.864717 27 C 2.838256 6.471451 8.542958 4.846807 5.615128 28 C 4.892332 8.724901 10.565977 3.518451 7.959423 29 C 4.226366 7.468000 9.551919 3.521238 6.906408 30 C 5.089077 8.545902 10.523549 2.596356 7.985696 31 C 6.487330 9.668071 11.648440 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933025 2.742840 4.174207 9.418350 2.165306 34 H 4.045906 3.318163 3.932662 11.087485 2.198709 35 H 2.826215 5.329315 7.218626 9.362323 2.845344 36 H 4.087161 5.565236 7.048312 11.108716 2.785481 37 H 3.283412 6.432118 8.037182 10.194964 3.518417 38 H 3.789549 1.955363 4.093502 9.699041 1.947386 39 H 5.312559 3.618573 5.026589 11.573665 2.720136 40 H 7.600212 6.119319 5.845830 15.090237 4.741281 41 H 7.617603 5.381892 5.939584 14.049540 4.727916 42 H 6.399729 3.239110 2.152532 12.829253 4.032850 43 H 3.362963 7.398798 8.745730 7.767971 5.879041 44 H 7.108889 2.106050 2.152872 11.809212 5.000804 45 H 4.118722 8.312887 9.932565 5.643975 7.164558 46 H 2.455534 5.721234 7.879268 5.665598 4.826101 47 H 5.858997 9.678197 11.442012 3.498388 8.941532 48 H 4.854203 7.586922 9.732319 3.503401 7.224489 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459648 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761919 4.829533 2.447150 4.710303 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214094 6.554167 24 C 4.957893 5.563965 7.076570 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194404 6.714473 8.378525 6.636024 4.748973 27 C 5.233979 5.791946 7.081817 5.410639 4.130384 28 C 7.386266 7.832962 9.479926 7.714775 5.997410 29 C 6.598500 7.055421 8.351328 6.685477 5.518911 30 C 7.568435 7.989989 9.476288 7.744372 6.327921 31 C 8.945428 9.309612 10.775919 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656860 4.977994 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645316 5.738287 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968837 5.511731 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384030 6.906553 8.651702 6.939499 4.881945 46 H 4.577294 5.181755 6.231808 4.653693 3.718301 47 H 8.327266 8.741156 10.466010 8.688276 6.895608 48 H 7.057960 7.474643 8.593895 7.015684 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800898 4.352644 6.837763 4.569119 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298040 9.216259 25 C 4.952646 4.418290 7.270852 5.637827 5.159939 26 C 9.160857 9.208750 2.518006 10.530111 10.575913 27 C 8.135039 7.619916 2.489249 9.445293 8.997573 28 C 10.354925 10.202242 3.790253 11.718133 11.583960 29 C 9.456141 8.788648 3.771493 10.750171 10.157295 30 C 10.496200 10.022488 4.287725 11.826987 11.402488 31 C 11.842531 11.241083 5.720094 13.159601 12.612417 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902042 4.139859 4.791175 4.181588 5.135331 35 H 4.588928 3.870990 4.121352 5.613338 5.026835 36 H 3.402005 3.024749 5.370347 4.186846 3.872565 37 H 4.571191 4.651743 4.315640 5.534680 5.600017 38 H 4.050796 2.940724 4.957544 5.114392 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830638 7.109791 4.414800 5.398654 43 H 7.612516 8.387924 2.218439 8.951152 9.636121 44 H 5.844301 4.979468 7.978430 6.428706 5.631605 45 H 9.289294 9.603526 2.749890 10.658830 10.943141 46 H 7.369380 6.657678 2.675478 8.636583 8.025444 47 H 11.288152 11.233568 4.665551 12.659243 12.613425 48 H 9.790287 8.865469 4.638582 11.031534 10.203242 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804308 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704809 7.931757 0.000000 26 C 8.866456 3.040589 11.151280 1.406465 9.065492 27 C 7.928715 3.785776 9.802042 1.406135 7.695587 28 C 9.885577 4.426587 12.256479 2.431518 9.867182 29 C 9.051142 4.970838 11.038164 2.431243 8.620521 30 C 9.976756 5.237712 12.213623 2.813532 9.671277 31 C 11.193332 6.646523 13.486263 4.245916 10.733945 32 H 4.986679 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871121 6.152573 4.633060 3.882066 34 H 2.658149 4.642354 5.125873 6.040114 4.151326 35 H 6.441963 4.883770 5.769504 4.927685 6.570755 36 H 6.205532 5.795620 4.359813 6.424046 6.645256 37 H 7.051432 4.633137 5.967352 5.385285 7.643518 38 H 3.709967 5.718069 5.167906 5.629197 3.182080 39 H 4.733813 7.337598 3.378697 7.476988 4.359051 40 H 5.075419 8.535149 2.164661 10.006483 6.379544 41 H 5.829384 9.484966 2.145790 9.896384 5.632466 42 H 1.080850 6.991690 5.196261 8.194220 3.154959 43 H 7.673279 1.079819 9.861363 2.953570 8.536805 44 H 3.140449 8.543305 6.307216 8.497093 1.081039 45 H 9.046913 2.744149 11.396700 2.166607 9.473586 46 H 7.308799 4.047834 8.896044 2.148702 6.968520 47 H 10.748574 5.087279 13.247583 3.414328 10.790023 48 H 9.353591 5.911640 11.188432 3.414062 8.690990 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733644 4.909782 6.823693 6.145389 7.008901 34 H 7.083209 6.476361 8.293755 7.780468 8.610062 35 H 6.262560 4.725540 7.206750 5.914075 7.064966 36 H 7.717621 6.398438 8.780439 7.641866 8.755378 37 H 6.541036 5.591905 7.645924 6.848166 7.787935 38 H 6.965595 5.254137 7.809381 6.323620 7.537072 39 H 8.870160 7.072743 9.756065 8.149013 9.442419 40 H 11.179348 10.263175 12.416466 11.595523 12.615824 41 H 11.280767 9.549395 12.217305 10.632505 11.929675 42 H 9.188346 8.482221 10.289098 9.661912 10.512509 43 H 2.932051 4.329676 4.271319 5.333232 5.317429 44 H 9.627910 8.110059 10.316008 8.910186 9.992705 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969285 2.632000 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483430 4.864427 4.903142 1.774367 38 H 8.700177 4.050710 2.602132 3.472969 3.491865 39 H 10.592183 4.314121 4.552821 4.598602 3.559432 40 H 13.975275 4.506072 6.160858 4.660336 6.484496 41 H 13.077556 5.801476 6.627303 6.136239 5.586592 42 H 11.776153 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722179 5.433224 5.936488 44 H 10.955830 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948288 7.113290 6.724861 46 H 4.608234 5.582589 4.415857 5.965820 3.871699 47 H 2.679506 8.980833 7.715775 9.136441 8.224860 48 H 2.681522 8.061401 6.627405 8.296547 6.131080 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993426 6.183435 6.090260 4.956631 0.000000 41 H 4.535132 6.302391 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703639 43 H 6.827654 5.588286 6.718537 8.400806 9.375077 44 H 7.335236 8.394377 3.709959 4.758053 7.205004 45 H 8.026153 6.748370 7.500520 9.376272 11.218924 46 H 5.569761 4.982423 4.337216 6.054036 9.507591 47 H 9.765322 8.558179 8.841845 10.813942 13.319400 48 H 7.888275 7.263612 6.398461 8.119457 11.935399 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666844 0.000000 44 H 5.920342 4.170250 9.359243 0.000000 45 H 11.718163 9.246034 2.271326 10.118298 0.000000 46 H 8.531358 7.926995 4.798473 7.359541 4.300287 47 H 13.268182 11.104832 4.721839 11.245055 2.456556 48 H 10.575614 10.055088 6.354237 8.860014 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565458669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 370 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2366 1751. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000268 -0.000000738 -0.000000695 2 9 0.000000113 -0.000000850 -0.000000231 3 9 -0.000000055 -0.000000108 -0.000000139 4 8 -0.000000089 0.000000400 0.000000160 5 7 -0.000000135 -0.000000392 0.000000750 6 7 0.000000059 0.000000063 -0.000000435 7 7 -0.000000260 -0.000000076 0.000001106 8 7 -0.000000321 -0.000000433 0.000001361 9 7 -0.000000163 0.000001193 0.000000124 10 6 -0.000000059 -0.000000067 0.000000010 11 6 0.000000130 -0.000000114 -0.000000424 12 6 -0.000000038 -0.000000406 0.000000351 13 6 -0.000000099 -0.000000101 -0.000000101 14 6 0.000000139 0.000000240 -0.000000778 15 6 -0.000000043 -0.000000329 -0.000000335 16 6 0.000000224 -0.000000409 -0.000000254 17 6 0.000000065 0.000000289 0.000000211 18 6 0.000000252 -0.000000171 -0.000000190 19 6 0.000000131 -0.000000498 -0.000000043 20 6 0.000000069 0.000000342 -0.000000043 21 6 -0.000000065 -0.000000775 0.000000968 22 6 0.000000123 -0.000000594 -0.000000516 23 6 -0.000000004 -0.000000084 -0.000000124 24 6 -0.000000037 0.000000145 -0.000000351 25 6 -0.000000322 -0.000000043 0.000001321 26 6 0.000000075 -0.000000038 -0.000000290 27 6 0.000000000 0.000000589 -0.000000126 28 6 0.000000069 0.000000224 -0.000000143 29 6 -0.000000193 0.000000847 -0.000000054 30 6 -0.000000125 0.000000673 -0.000000064 31 6 0.000000102 0.000001037 -0.000000055 32 1 0.000000213 -0.000000441 -0.000000611 33 1 -0.000000088 -0.000000401 0.000000375 34 1 0.000000040 -0.000000748 0.000000192 35 1 0.000000111 0.000000545 -0.000000675 36 1 0.000000183 0.000000310 -0.000000797 37 1 0.000000250 0.000000158 -0.000001108 38 1 -0.000000122 0.000000318 0.000000442 39 1 -0.000000123 0.000000597 0.000000142 40 1 0.000000103 -0.000000794 -0.000000243 41 1 -0.000000098 0.000000605 0.000000061 42 1 -0.000000128 -0.000001008 0.000000905 43 1 0.000000193 -0.000000802 -0.000000556 44 1 -0.000000397 0.000000177 0.000001593 45 1 0.000000144 -0.000000366 -0.000000428 46 1 -0.000000046 0.000000706 -0.000000086 47 1 0.000000073 0.000000124 -0.000000263 48 1 -0.000000119 0.000001201 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001593 RMS 0.000000468 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 0.000000035 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 98 DE= 8.64D-12 DEPred=-1.73D-11 R=-5.01D-01 Trust test=-5.01D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00098 0.00241 0.00294 0.00450 0.00584 Eigenvalues --- 0.00707 0.00958 0.01224 0.01424 0.01454 Eigenvalues --- 0.01749 0.01847 0.01934 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02189 0.02195 Eigenvalues --- 0.02204 0.02228 0.02233 0.02259 0.02387 Eigenvalues --- 0.02444 0.02648 0.02744 0.02877 0.03817 Eigenvalues --- 0.04744 0.04887 0.05191 0.05529 0.05608 Eigenvalues --- 0.05622 0.05824 0.05983 0.06405 0.07200 Eigenvalues --- 0.07837 0.08084 0.08294 0.09434 0.12301 Eigenvalues --- 0.13964 0.15170 0.15368 0.15956 0.15995 Eigenvalues --- 0.16001 0.16006 0.16009 0.16009 0.16014 Eigenvalues --- 0.16021 0.16110 0.16117 0.16454 0.17386 Eigenvalues --- 0.18063 0.18729 0.20240 0.21063 0.21963 Eigenvalues --- 0.22437 0.22725 0.23093 0.23996 0.24115 Eigenvalues --- 0.24172 0.24473 0.24847 0.24958 0.25065 Eigenvalues --- 0.25173 0.25715 0.25764 0.26115 0.26498 Eigenvalues --- 0.27086 0.27342 0.28242 0.29215 0.30822 Eigenvalues --- 0.31748 0.31981 0.33286 0.34235 0.34439 Eigenvalues --- 0.34538 0.34659 0.34718 0.34856 0.35203 Eigenvalues --- 0.35298 0.35437 0.35506 0.35542 0.35576 Eigenvalues --- 0.35648 0.35708 0.35750 0.36011 0.36150 Eigenvalues --- 0.36188 0.40481 0.41024 0.41798 0.42005 Eigenvalues --- 0.42371 0.42903 0.43935 0.44612 0.45462 Eigenvalues --- 0.45740 0.46152 0.46698 0.46941 0.47133 Eigenvalues --- 0.47261 0.48008 0.49382 0.49606 0.51106 Eigenvalues --- 0.51510 0.52944 0.53688 0.54866 0.59562 Eigenvalues --- 0.62531 0.64031 1.25621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.22871414D-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: 0.68625 0.31375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 -0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 -0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 -0.00000 0.00000 2.45321 R11 2.61599 0.00000 -0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 -0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 -0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 -0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 0.00000 2.06065 R27 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 -0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 -0.00000 0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 -0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 -0.00000 0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 -0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 -0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 -0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 -0.00000 0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 -0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 -0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 -0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 -0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 0.00000 2.09993 A4 1.90567 -0.00000 -0.00000 0.00000 -0.00000 1.90567 A5 2.27730 0.00000 -0.00000 0.00000 -0.00000 2.27730 A6 1.96464 0.00000 -0.00000 0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 -0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 -0.00000 0.00000 1.93156 A12 1.91947 0.00000 -0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 -0.00000 0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 -0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 -0.00000 0.00000 1.94298 A16 1.97727 0.00000 -0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 -0.00000 0.00000 0.00000 1.85254 A18 1.91733 -0.00000 -0.00000 0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 0.00000 1.87042 A21 1.95483 -0.00000 -0.00000 0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 -0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 -0.00000 0.00000 1.87405 A24 1.89339 0.00000 -0.00000 0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 -0.00000 0.00000 1.94172 A26 1.90827 -0.00000 -0.00000 0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 -0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 -0.00000 0.00000 0.00000 2.02741 A30 1.92374 0.00000 0.00000 -0.00000 0.00000 1.92375 A31 1.93251 0.00000 -0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 0.00000 1.90027 A34 1.89688 -0.00000 -0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.402269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801148 2.573670 2 9 0 -3.571808 -1.088427 1.762077 3 9 0 -7.055756 -1.114356 -1.388145 4 8 0 -0.881492 0.248938 -1.298832 5 7 0 -2.097695 2.061159 0.693424 6 7 0 1.545450 -1.031312 0.247033 7 7 0 -1.780921 2.763221 -0.430100 8 7 0 -3.429269 3.811263 0.714016 9 7 0 8.644189 1.043180 -1.642077 10 6 0 -1.567085 -0.226786 -0.158140 11 6 0 -0.895876 -1.588490 0.252277 12 6 0 -1.417774 0.807716 0.993748 13 6 0 -3.056456 -0.467854 -0.479198 14 6 0 -0.813846 -2.555120 -0.943449 15 6 0 0.473756 -1.417739 0.869467 16 6 0 -3.985248 -0.883650 0.479319 17 6 0 -3.549057 -0.283565 -1.777166 18 6 0 2.657254 -1.002421 1.071297 19 6 0 -5.327664 -1.107729 0.209042 20 6 0 -4.888878 -0.495675 -2.100924 21 6 0 -3.082337 2.703245 1.354391 22 6 0 2.414601 -1.387440 2.368538 23 6 0 -5.757330 -0.904318 -1.097019 24 6 0 3.950184 -0.573004 0.507603 25 6 0 -2.610169 3.797926 -0.369612 26 6 0 5.138496 -0.616836 1.258696 27 6 0 4.007935 -0.103708 -0.816648 28 6 0 6.344643 -0.202547 0.711590 29 6 0 5.210073 0.312436 -1.373785 30 6 0 6.390327 0.267282 -0.612925 31 6 0 7.633468 0.695274 -1.181392 32 1 0 -1.542249 -2.027667 1.017402 33 1 0 -0.355614 1.018412 1.134288 34 1 0 -1.835896 0.425660 1.924256 35 1 0 -0.157223 -2.147940 -1.712952 36 1 0 -1.803881 -2.721147 -1.375103 37 1 0 -0.415028 -3.519416 -0.617065 38 1 0 -1.049491 1.210154 -1.366284 39 1 0 -2.849502 0.027224 -2.543517 40 1 0 -6.008121 -1.427817 0.988362 41 1 0 -5.258937 -0.349821 -3.109120 42 1 0 -3.501922 2.336906 2.280664 43 1 0 3.102667 -1.446908 3.198622 44 1 0 -2.616098 4.564908 -1.131419 45 1 0 5.127386 -0.983403 2.279595 46 1 0 3.094379 -0.069948 -1.398034 47 1 0 7.254724 -0.241973 1.300115 48 1 0 5.242796 0.674072 -2.395805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676225 4.288999 6.323613 0.000000 5 N 5.154891 3.637983 6.244933 2.955060 0.000000 6 N 2.575968 5.337129 8.755652 3.149411 4.799495 7 N 6.022561 4.779970 6.616444 2.808074 1.362184 8 N 7.241519 5.012556 6.467782 4.820050 2.199176 9 N 9.388878 12.859339 15.849533 9.564896 11.039879 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392176 2.404639 3.867677 12 C 3.742964 2.970783 6.415186 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267838 10.020177 4.439160 5.669026 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039662 3.844811 6.154969 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195342 5.921120 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000753 7.643281 11.181129 5.223399 6.599257 25 C 7.163519 5.417130 6.703071 4.055501 2.099770 26 C 4.730119 8.737573 12.488117 6.597785 7.736514 27 C 4.997735 8.066722 11.124445 4.925785 6.651743 28 C 6.107512 10.011209 13.594519 7.514164 8.740582 29 C 6.318622 9.429607 12.348542 6.092357 7.793257 30 C 6.798876 10.330669 13.539093 7.304119 8.773315 31 C 8.227312 11.721937 14.801716 8.527459 10.003805 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353850 3.895741 7.470158 2.605516 2.077626 34 H 3.475208 2.309145 6.371074 3.366068 2.063575 35 H 4.395666 4.985759 6.983091 2.537929 5.222317 36 H 4.792827 3.953890 5.492189 3.110952 5.218773 37 H 3.807222 4.640613 7.104797 3.857835 5.974242 38 H 5.275999 4.629493 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896139 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501419 42 H 5.941742 3.465072 6.164503 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243117 6.754726 44 H 8.099242 6.422297 7.213217 4.654512 3.141266 45 H 4.460954 8.715207 12.723930 7.101438 7.999193 46 H 4.925314 7.447258 10.203731 3.989872 5.989445 47 H 6.807332 10.869392 14.586899 8.555322 9.650919 48 H 7.140769 9.904122 12.468690 6.236264 8.083944 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635334 12.608800 0.000000 10 C 3.240262 3.009955 4.531471 10.396393 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404139 1.555421 13 C 4.692807 3.474082 4.457981 11.854982 1.542536 14 C 3.050494 5.429871 7.079439 10.143484 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733541 12.950509 2.585602 17 C 5.532677 3.771445 4.794575 12.265959 2.559821 18 C 1.384325 6.010961 7.768203 6.884059 4.467456 19 C 6.873644 5.288870 5.296734 14.257129 3.879799 20 C 6.870254 4.803275 5.348277 13.628005 3.857593 21 C 6.048931 2.209455 1.325951 12.216630 3.628887 22 C 2.320137 6.531674 7.994672 7.797481 4.856444 23 C 7.426520 5.450454 5.562052 14.542819 4.347263 24 C 2.461847 6.697406 8.586078 5.409885 5.568064 25 C 6.400856 1.327376 1.358438 11.656259 4.163058 26 C 3.755693 7.883853 9.659779 4.843555 6.864719 27 C 2.838256 6.471441 8.542947 4.846807 5.615125 28 C 4.892332 8.724908 10.565984 3.518451 7.959425 29 C 4.226366 7.467990 9.551907 3.521239 6.906404 30 C 5.089077 8.545901 10.523547 2.596356 7.985695 31 C 6.487331 9.668068 11.648438 1.163970 9.303086 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933024 2.742840 4.174207 9.418347 2.165306 34 H 4.045905 3.318163 3.932661 11.087482 2.198709 35 H 2.826215 5.329315 7.218626 9.362324 2.845344 36 H 4.087161 5.565235 7.048311 11.108717 2.785481 37 H 3.283412 6.432118 8.037181 10.194966 3.518417 38 H 3.789549 1.955363 4.093502 9.699040 1.947386 39 H 5.312559 3.618573 5.026590 11.573664 2.720136 40 H 7.600212 6.119318 5.845828 15.090236 4.741281 41 H 7.617603 5.381892 5.939585 14.049540 4.727916 42 H 6.399728 3.239110 2.152532 12.829250 4.032850 43 H 3.362963 7.398799 8.745731 7.767970 5.879042 44 H 7.108889 2.106050 2.152872 11.809209 5.000803 45 H 4.118721 8.312902 9.932583 5.643975 7.164563 46 H 2.455535 5.721214 7.879247 5.665598 4.826094 47 H 5.858997 9.678208 11.442025 3.498389 8.941535 48 H 4.854204 7.586905 9.732300 3.503402 7.224483 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459648 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847114 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934240 4.625566 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563964 7.076570 5.360067 3.595841 25 C 5.686742 3.495985 4.290462 6.627009 6.184583 26 C 6.194403 6.714478 8.378526 6.636020 4.748972 27 C 5.233979 5.791937 7.081814 5.410644 4.130385 28 C 7.386265 7.832966 9.479927 7.714772 5.997410 29 C 6.598500 7.055414 8.351325 6.685481 5.518911 30 C 7.568435 7.989987 9.476287 7.744372 6.327921 31 C 8.945428 9.309610 10.775918 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781359 1.089329 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771563 39 H 3.774077 3.895030 2.132920 3.656859 4.977994 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968837 5.511731 7.240145 5.807233 3.512405 44 H 6.537438 4.479822 5.093918 7.346988 7.024444 45 H 6.384029 6.906564 8.651705 6.939491 4.881944 46 H 4.577295 5.181741 6.231802 4.653703 3.718302 47 H 8.327265 8.741162 10.466012 8.688271 6.895608 48 H 7.057961 7.474631 8.593891 7.015691 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800897 4.352644 6.837763 4.569119 5.043401 22 C 6.691863 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844907 1.474387 9.298040 9.216259 25 C 4.952644 4.418290 7.270853 5.637825 5.159939 26 C 9.160858 9.208751 2.518006 10.530112 10.575914 27 C 8.135036 7.619913 2.489249 9.445290 8.997571 28 C 10.354926 10.202243 3.790253 11.718134 11.583961 29 C 9.456138 8.788646 3.771493 10.750168 10.157292 30 C 10.496199 10.022487 4.287725 11.826986 11.402487 31 C 11.842530 11.241083 5.720094 13.159600 12.612416 32 H 2.750737 3.857302 4.323177 3.978580 4.823991 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902042 4.139860 4.791175 4.181589 5.135332 35 H 4.588928 3.870990 4.121351 5.613338 5.026835 36 H 3.402005 3.024748 5.370346 4.186847 3.872564 37 H 4.571192 4.651742 4.315640 5.534680 5.600016 38 H 4.050795 2.940723 4.957545 5.114392 4.265026 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721616 4.830638 7.109791 4.414800 5.398655 43 H 7.612517 8.387924 2.218439 8.951152 9.636121 44 H 5.844300 4.979467 7.978431 6.428704 5.631605 45 H 9.289297 9.603528 2.749890 10.658833 10.943143 46 H 7.369375 6.657674 2.675478 8.636579 8.025441 47 H 11.288154 11.233569 4.665551 12.659244 12.613426 48 H 9.790283 8.865465 4.638583 11.031531 10.203239 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804308 2.546449 9.844817 0.000000 25 C 2.096058 7.722293 5.704808 7.931758 0.000000 26 C 8.866464 3.040589 11.151281 1.406465 9.065501 27 C 7.928704 3.785775 9.802040 1.406135 7.695576 28 C 9.885584 4.426587 12.256480 2.431518 9.867190 29 C 9.051131 4.970837 11.038162 2.431243 8.620509 30 C 9.976753 5.237712 12.213622 2.813532 9.671276 31 C 11.193329 6.646523 13.486263 4.245917 10.733943 32 H 4.986678 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871122 6.152573 4.633059 3.882066 34 H 2.658149 4.642354 5.125874 6.040113 4.151326 35 H 6.441963 4.883769 5.769504 4.927685 6.570755 36 H 6.205531 5.795620 4.359812 6.424046 6.645256 37 H 7.051432 4.633136 5.967352 5.385285 7.643518 38 H 3.709967 5.718070 5.167906 5.629197 3.182080 39 H 4.733814 7.337599 3.378697 7.476988 4.359052 40 H 5.075418 8.535149 2.164661 10.006482 6.379543 41 H 5.829385 9.484966 2.145790 9.896383 5.632466 42 H 1.080850 6.991690 5.196262 8.194219 3.154959 43 H 7.673280 1.079819 9.861363 2.953570 8.536807 44 H 3.140449 8.543307 6.307214 8.497094 1.081039 45 H 9.046929 2.744150 11.396702 2.166607 9.473603 46 H 7.308780 4.047833 8.896041 2.148702 6.968498 47 H 10.748585 5.087280 13.247585 3.414328 10.790036 48 H 9.353574 5.911640 11.188429 3.414062 8.690971 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101089 7.535762 8.417275 33 H 5.733651 4.909772 6.823698 6.145380 7.008899 34 H 7.083213 6.476353 8.293758 7.780461 8.610059 35 H 6.262555 4.725545 7.206747 5.914080 7.064967 36 H 7.717617 6.398442 8.780436 7.641870 8.755379 37 H 6.541030 5.591913 7.645919 6.848173 7.787936 38 H 6.965600 5.254131 7.809385 6.323614 7.537071 39 H 8.870161 7.072741 9.756066 8.149010 9.442418 40 H 11.179349 10.263172 12.416467 11.595521 12.615823 41 H 11.280767 9.549393 12.217306 10.632503 11.929675 42 H 9.188353 8.482210 10.289104 9.661901 10.512507 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627920 8.110048 10.316016 8.910175 9.992703 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324194 3.271140 0.000000 34 H 9.969282 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730626 4.559516 1.776004 37 H 9.102766 2.483430 4.864426 4.903142 1.774367 38 H 8.700175 4.050710 2.602132 3.472970 3.491864 39 H 10.592183 4.314121 4.552822 4.598603 3.559431 40 H 13.975274 4.506071 6.160858 4.660336 6.484496 41 H 13.077555 5.801476 6.627303 6.136240 5.586591 42 H 11.776149 4.948297 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722179 5.433224 5.936487 44 H 10.955828 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867870 5.948300 7.113299 6.724854 46 H 4.608234 5.582590 4.415839 5.965807 3.871710 47 H 2.679506 8.980833 7.715783 9.136447 8.224855 48 H 2.681522 8.061402 6.627391 8.296536 6.131088 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164184 4.713442 2.454637 0.000000 40 H 4.993426 6.183436 6.090260 4.956631 0.000000 41 H 4.535131 6.302390 4.815644 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388228 4.703639 43 H 6.827654 5.588285 6.718538 8.400806 9.375077 44 H 7.335235 8.394377 3.709959 4.758053 7.205002 45 H 8.026146 6.748359 7.500529 9.376274 11.218926 46 H 5.569769 4.982437 4.337203 6.054032 9.507587 47 H 9.765317 8.558172 8.841851 10.813943 13.319402 48 H 7.888282 7.263623 6.398450 8.119453 11.935395 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531269 7.666844 0.000000 44 H 5.920342 4.170250 9.359245 0.000000 45 H 11.718164 9.246049 2.271328 10.118316 0.000000 46 H 8.531355 7.926977 4.798472 7.359519 4.300287 47 H 13.268183 11.104843 4.721840 11.245070 2.456556 48 H 10.575611 10.055072 6.354236 8.859994 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566293402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 2273 2151. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2407 727. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000170 -0.000000819 -0.000000493 2 9 0.000000136 -0.000000859 -0.000000190 3 9 0.000000097 -0.000000080 -0.000000110 4 8 -0.000000061 0.000000328 0.000000115 5 7 -0.000000174 -0.000000373 0.000000753 6 7 0.000000097 0.000000032 -0.000000293 7 7 -0.000000213 0.000000054 0.000000917 8 7 -0.000000261 -0.000000532 0.000001383 9 7 -0.000000140 0.000001200 0.000000114 10 6 0.000000070 -0.000000064 0.000000007 11 6 0.000000115 -0.000000157 -0.000000463 12 6 -0.000000015 -0.000000448 0.000000325 13 6 0.000000084 -0.000000072 0.000000009 14 6 0.000000173 0.000000229 -0.000000785 15 6 0.000000261 -0.000000192 -0.000000527 16 6 -0.000000018 -0.000000495 -0.000000072 17 6 -0.000000115 0.000000316 -0.000000068 18 6 0.000000036 -0.000000126 -0.000000462 19 6 0.000000031 -0.000000470 -0.000000257 20 6 -0.000000099 0.000000286 0.000000054 21 6 -0.000000221 -0.000000633 0.000001043 22 6 0.000000175 -0.000000586 -0.000000518 23 6 0.000000068 -0.000000085 -0.000000062 24 6 0.000000086 0.000000130 -0.000000243 25 6 -0.000000294 -0.000000115 0.000001369 26 6 0.000000061 -0.000000000 -0.000000364 27 6 -0.000000044 0.000000557 -0.000000100 28 6 -0.000000009 0.000000253 -0.000000233 29 6 -0.000000044 0.000000845 -0.000000009 30 6 -0.000000030 0.000000691 -0.000000065 31 6 -0.000000127 0.000000961 0.000000040 32 1 0.000000159 -0.000000457 -0.000000564 33 1 -0.000000041 -0.000000401 0.000000374 34 1 -0.000000001 -0.000000789 0.000000247 35 1 0.000000106 0.000000553 -0.000000660 36 1 0.000000144 0.000000306 -0.000000809 37 1 0.000000241 0.000000169 -0.000001102 38 1 -0.000000149 0.000000388 0.000000477 39 1 -0.000000058 0.000000621 0.000000115 40 1 0.000000157 -0.000000780 -0.000000262 41 1 -0.000000063 0.000000610 0.000000089 42 1 -0.000000125 -0.000001017 0.000000904 43 1 0.000000210 -0.000000812 -0.000000520 44 1 -0.000000392 0.000000159 0.000001606 45 1 0.000000136 -0.000000335 -0.000000447 46 1 -0.000000035 0.000000684 -0.000000083 47 1 0.000000046 0.000000144 -0.000000268 48 1 -0.000000128 0.000001177 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001606 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000023 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 99 DE= 1.82D-11 DEPred=-3.40D-12 R=-5.35D+00 Trust test=-5.35D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00098 0.00240 0.00306 0.00468 0.00577 Eigenvalues --- 0.00706 0.00957 0.01212 0.01423 0.01455 Eigenvalues --- 0.01748 0.01842 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02111 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02189 0.02195 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02379 Eigenvalues --- 0.02444 0.02648 0.02729 0.02881 0.03817 Eigenvalues --- 0.04744 0.04872 0.05192 0.05529 0.05606 Eigenvalues --- 0.05623 0.05825 0.05953 0.06409 0.07173 Eigenvalues --- 0.07824 0.08085 0.08298 0.09421 0.12286 Eigenvalues --- 0.13864 0.15097 0.15315 0.15953 0.15993 Eigenvalues --- 0.16001 0.16006 0.16008 0.16010 0.16014 Eigenvalues --- 0.16020 0.16104 0.16119 0.16442 0.17393 Eigenvalues --- 0.18077 0.18707 0.20007 0.20761 0.21962 Eigenvalues --- 0.22430 0.22721 0.23069 0.23956 0.24111 Eigenvalues --- 0.24147 0.24471 0.24823 0.24925 0.25027 Eigenvalues --- 0.25161 0.25725 0.25771 0.26113 0.26517 Eigenvalues --- 0.27098 0.27360 0.28183 0.29169 0.30804 Eigenvalues --- 0.31728 0.31991 0.33106 0.34279 0.34434 Eigenvalues --- 0.34540 0.34660 0.34721 0.34846 0.35204 Eigenvalues --- 0.35306 0.35437 0.35507 0.35538 0.35571 Eigenvalues --- 0.35647 0.35727 0.35749 0.36007 0.36136 Eigenvalues --- 0.36174 0.40353 0.40992 0.41769 0.41986 Eigenvalues --- 0.42386 0.42921 0.44083 0.44519 0.45467 Eigenvalues --- 0.45733 0.46171 0.46670 0.47015 0.47137 Eigenvalues --- 0.47249 0.48020 0.49396 0.49589 0.51089 Eigenvalues --- 0.51516 0.52977 0.53575 0.54871 0.59563 Eigenvalues --- 0.62558 0.63991 1.25543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.26474683D-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= 9.76815349D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 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0.00000 1.87876 A3 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 -0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 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0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.347865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801162 2.573661 2 9 0 -3.571807 -1.088436 1.762074 3 9 0 -7.055758 -1.114347 -1.388144 4 8 0 -0.881494 0.248943 -1.298833 5 7 0 -2.097694 2.061157 0.693432 6 7 0 1.545450 -1.031312 0.247029 7 7 0 -1.780919 2.763222 -0.430089 8 7 0 -3.429264 3.811263 0.714033 9 7 0 8.644191 1.043176 -1.642077 10 6 0 -1.567085 -0.226786 -0.158142 11 6 0 -0.895876 -1.588492 0.252270 12 6 0 -1.417773 0.807711 0.993751 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813847 -2.555117 -0.943461 15 6 0 0.473756 -1.417743 0.869460 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549060 -0.283556 -1.777165 18 6 0 2.657254 -1.002423 1.071294 19 6 0 -5.327665 -1.107730 0.209041 20 6 0 -4.888881 -0.495664 -2.100923 21 6 0 -3.082333 2.703241 1.354404 22 6 0 2.414600 -1.387452 2.368532 23 6 0 -5.757332 -0.904311 -1.097019 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610165 3.797929 -0.369596 26 6 0 5.138485 -0.616785 1.258713 27 6 0 4.007944 -0.103756 -0.816666 28 6 0 6.344633 -0.202498 0.711607 29 6 0 5.210083 0.312387 -1.373803 30 6 0 6.390327 0.267281 -0.612926 31 6 0 7.633469 0.695272 -1.181392 32 1 0 -1.542249 -2.027671 1.017393 33 1 0 -0.355613 1.018406 1.134291 34 1 0 -1.835896 0.425652 1.924257 35 1 0 -0.157224 -2.147934 -1.712962 36 1 0 -1.803882 -2.721142 -1.375114 37 1 0 -0.415029 -3.519414 -0.617080 38 1 0 -1.049491 1.210159 -1.366279 39 1 0 -2.849505 0.027237 -2.543516 40 1 0 -6.008121 -1.427821 0.988360 41 1 0 -5.258941 -0.349804 -3.109117 42 1 0 -3.501919 2.336899 2.280674 43 1 0 3.102667 -1.446928 3.198615 44 1 0 -2.616094 4.564914 -1.131399 45 1 0 5.127368 -0.983308 2.279627 46 1 0 3.094396 -0.070033 -1.398066 47 1 0 7.254707 -0.241883 1.300146 48 1 0 5.242813 0.673984 -2.395836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676226 4.289000 6.323612 0.000000 5 N 5.154892 3.637986 6.244933 2.955060 0.000000 6 N 2.575969 5.337128 8.755653 3.149412 4.799493 7 N 6.022563 4.779972 6.616445 2.808075 1.362184 8 N 7.241520 5.012560 6.467785 4.820051 2.199176 9 N 9.388879 12.859340 15.849536 9.564899 11.039881 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742966 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923026 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504370 17 C 6.303255 3.629678 3.624705 2.761931 3.702431 18 C 2.554503 6.267836 10.020178 4.439161 5.669023 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039664 3.844815 6.154970 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195343 5.921120 23 C 7.526503 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643279 11.181130 5.223400 6.599254 25 C 7.163520 5.417134 6.703073 4.055501 2.099770 26 C 4.730119 8.737564 12.488114 6.597778 7.736485 27 C 4.997736 8.066729 11.124450 4.925798 6.651771 28 C 6.107512 10.011201 13.594517 7.514158 8.740557 29 C 6.318624 9.429614 12.348547 6.092368 7.793283 30 C 6.798877 10.330669 13.539094 7.304121 8.773316 31 C 8.227313 11.721937 14.801718 8.527461 10.003806 32 H 2.781432 2.357078 6.084370 3.314283 4.139080 33 H 3.353851 3.895741 7.470158 2.605517 2.077627 34 H 3.475209 2.309145 6.371072 3.366068 2.063576 35 H 4.395666 4.985759 6.983093 2.537930 5.222317 36 H 4.792826 3.953889 5.492191 3.110952 5.218773 37 H 3.807221 4.640612 7.104799 3.857835 5.974243 38 H 5.276000 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248942 41 H 8.398246 5.207735 2.602850 4.774690 5.501418 42 H 5.941743 3.465076 6.164503 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243120 6.754728 44 H 8.099243 6.422301 7.213220 4.654512 3.141266 45 H 4.460954 8.715191 12.723925 7.101425 7.999144 46 H 4.925316 7.447274 10.203740 3.989898 5.989501 47 H 6.807331 10.869380 14.586895 8.555312 9.650880 48 H 7.140770 9.904134 12.468698 6.236282 8.083989 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958190 2.263725 0.000000 9 N 7.633109 10.635336 12.608801 0.000000 10 C 3.240262 3.009955 4.531472 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566551 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457984 11.854984 1.542537 14 C 3.050496 5.429872 7.079441 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357269 4.733545 12.950510 2.585603 17 C 5.532678 3.771445 4.794576 12.265962 2.559821 18 C 1.384325 6.010958 7.768198 6.884059 4.467456 19 C 6.873644 5.288872 5.296738 14.257131 3.879800 20 C 6.870256 4.803276 5.348278 13.628008 3.857593 21 C 6.048929 2.209455 1.325951 12.216631 3.628888 22 C 2.320136 6.531673 7.994670 7.797483 4.856444 23 C 7.426521 5.450455 5.562054 14.542821 4.347264 24 C 2.461847 6.697403 8.586074 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656260 4.163059 26 C 3.755695 7.883822 9.659742 4.843554 6.864711 27 C 2.838254 6.471471 8.542979 4.846807 5.615135 28 C 4.892333 8.724881 10.565952 3.518451 7.959418 29 C 4.226365 7.468018 9.551937 3.521239 6.906413 30 C 5.089077 8.545900 10.523545 2.596356 7.985696 31 C 6.487330 9.668069 11.648437 1.163970 9.303087 32 H 3.334677 5.010472 6.143778 10.966605 2.150741 33 H 2.933022 2.742840 4.174206 9.418349 2.165306 34 H 4.045903 3.318163 3.932661 11.087484 2.198709 35 H 2.826217 5.329315 7.218627 9.362323 2.845344 36 H 4.087162 5.565236 7.048313 11.108716 2.785481 37 H 3.283415 6.432118 8.037182 10.194965 3.518417 38 H 3.789548 1.955363 4.093502 9.699041 1.947386 39 H 5.312561 3.618572 5.026589 11.573667 2.720136 40 H 7.600212 6.119320 5.845833 15.090237 4.741281 41 H 7.617605 5.381892 5.939585 14.049543 4.727916 42 H 6.399726 3.239110 2.152532 12.829251 4.032851 43 H 3.362963 7.398802 8.745732 7.767973 5.879043 44 H 7.108886 2.106050 2.152872 11.809210 5.000804 45 H 4.118725 8.312850 9.932520 5.643974 7.164548 46 H 2.455530 5.721276 7.879312 5.665598 4.826115 47 H 5.858999 9.678166 11.441973 3.498389 8.941523 48 H 4.854201 7.586955 9.732355 3.503402 7.224498 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947126 18 C 3.693103 4.459646 5.944433 4.303328 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847114 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663141 6.170619 5.464746 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554167 24 C 4.957893 5.563962 7.076570 5.360069 3.595841 25 C 5.686742 3.495985 4.290464 6.627010 6.184583 26 C 6.194406 6.714456 8.378520 6.636035 4.748974 27 C 5.233977 5.791959 7.081823 5.410629 4.130383 28 C 7.386267 7.832948 9.479922 7.714784 5.997410 29 C 6.598498 7.055432 8.351333 6.685469 5.518910 30 C 7.568435 7.989988 9.476288 7.744372 6.327921 31 C 8.945428 9.309611 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158977 2.587046 34 H 2.781358 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482975 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129774 2.887603 3.960047 6.446130 5.647553 43 H 4.968836 5.511733 7.240145 5.807232 3.512404 44 H 6.537438 4.479822 5.093921 7.346990 7.024443 45 H 6.384034 6.906526 8.651694 6.939518 4.881947 46 H 4.577291 5.181784 6.231819 4.653672 3.718299 47 H 8.327268 8.741134 10.466003 8.688289 6.895609 48 H 7.057958 7.474663 8.593903 7.015669 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800900 4.352645 6.837760 4.569121 5.043401 22 C 6.691861 7.346471 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216260 25 C 4.952647 4.418291 7.270849 5.637828 5.159940 26 C 9.160851 9.208748 2.518006 10.530106 10.575912 27 C 8.135044 7.619921 2.489249 9.445297 8.997578 28 C 10.354920 10.202240 3.790253 11.718129 11.583959 29 C 9.456145 8.788653 3.771493 10.750174 10.157299 30 C 10.496200 10.022489 4.287725 11.826987 11.402490 31 C 11.842531 11.241085 5.720094 13.159601 12.612419 32 H 2.750736 3.857303 4.323177 3.978580 4.823992 33 H 4.149828 4.513290 3.628372 5.486150 5.771442 34 H 2.902041 4.139859 4.791173 4.181588 5.135330 35 H 4.588929 3.870992 4.121354 5.613340 5.026837 36 H 3.402006 3.024750 5.370348 4.186848 3.872567 37 H 4.571191 4.651744 4.315643 5.534681 5.600019 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721619 4.830638 7.109788 4.414802 5.398655 43 H 7.612516 8.387925 2.218439 8.951151 9.636122 44 H 5.844303 4.979468 7.978427 6.428708 5.631607 45 H 9.289285 9.603521 2.749891 10.658824 10.943138 46 H 7.369390 6.657688 2.675478 8.636591 8.025452 47 H 11.288145 11.233564 4.665551 12.659237 12.613422 48 H 9.790294 8.865476 4.638583 11.031541 10.203249 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116593 8.889541 0.000000 24 C 7.804304 2.546449 9.844818 0.000000 25 C 2.096058 7.722291 5.704811 7.931753 0.000000 26 C 8.866431 3.040588 11.151277 1.406466 9.065466 27 C 7.928733 3.785777 9.802046 1.406135 7.695609 28 C 9.885555 4.426587 12.256477 2.431518 9.867159 29 C 9.051158 4.970839 11.038168 2.431243 8.620540 30 C 9.976752 5.237713 12.213624 2.813532 9.671274 31 C 11.193329 6.646524 13.486265 4.245917 10.733943 32 H 4.986679 4.229907 4.847639 5.704626 6.082911 33 H 3.212806 3.871121 6.152573 4.633056 3.882065 34 H 2.658149 4.642353 5.125872 6.040111 4.151326 35 H 6.441964 4.883770 5.769506 4.927687 6.570756 36 H 6.205533 5.795620 4.359814 6.424048 6.645257 37 H 7.051433 4.633136 5.967353 5.385288 7.643519 38 H 3.709967 5.718070 5.167907 5.629196 3.182080 39 H 4.733813 7.337600 3.378697 7.476990 4.359051 40 H 5.075421 8.535147 2.164661 10.006482 6.379546 41 H 5.829384 9.484967 2.145790 9.896386 5.632466 42 H 1.080850 6.991688 5.196262 8.194215 3.154959 43 H 7.673281 1.079819 9.861363 2.953571 8.536808 44 H 3.140449 8.543305 6.307217 8.497090 1.081039 45 H 9.046871 2.744147 11.396696 2.166607 9.473544 46 H 7.308838 4.047836 8.896052 2.148702 6.968564 47 H 10.748539 5.087279 13.247579 3.414328 10.789987 48 H 9.353622 5.911642 11.188438 3.414062 8.691027 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535759 8.417274 33 H 5.733624 4.909798 6.823676 6.145402 7.008899 34 H 7.083193 6.476372 8.293741 7.780478 8.610060 35 H 6.262571 4.725529 7.206760 5.914066 7.064967 36 H 7.717631 6.398429 8.780448 7.641858 8.755379 37 H 6.541053 5.591891 7.645938 6.848154 7.787936 38 H 6.965584 5.254150 7.809371 6.323631 7.537072 39 H 8.870158 7.072749 9.756064 8.149018 9.442421 40 H 11.179343 10.263178 12.416462 11.595526 12.615824 41 H 11.280766 9.549399 12.217305 10.632510 11.929678 42 H 9.188321 8.482238 10.289076 9.661927 10.512506 43 H 2.932050 4.329679 4.271318 5.333235 5.317431 44 H 9.627883 8.110082 10.315983 8.910207 9.992702 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969284 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102765 2.483430 4.864426 4.903142 1.774367 38 H 8.700177 4.050710 2.602132 3.472969 3.491865 39 H 10.592186 4.314121 4.552821 4.598601 3.559434 40 H 13.975275 4.506071 6.160858 4.660335 6.484497 41 H 13.077558 5.801477 6.627303 6.136238 5.586595 42 H 11.776150 4.948298 3.598869 2.560377 6.873852 43 H 6.655948 5.164323 4.722182 5.433226 5.936487 44 H 10.955828 7.016597 4.777118 5.203772 7.172628 45 H 4.590950 6.867876 5.948254 7.113262 6.724881 46 H 4.608234 5.582586 4.415891 5.965845 3.871674 47 H 2.679506 8.980836 7.715750 9.136420 8.224874 48 H 2.681522 8.061398 6.627428 8.296565 6.131063 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993427 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467758 7.226498 4.536983 5.388227 4.703641 43 H 6.827652 5.588283 6.718540 8.400808 9.375076 44 H 7.335237 8.394378 3.709959 4.758053 7.205006 45 H 8.026171 6.748401 7.500501 9.376269 11.218916 46 H 5.569742 4.982392 4.337245 6.054046 9.507598 47 H 9.765335 8.558201 8.841829 10.813938 13.319394 48 H 7.888261 7.263590 6.398481 8.119465 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531270 7.666845 0.000000 44 H 5.920343 4.170250 9.359246 0.000000 45 H 11.718161 9.245992 2.271320 10.118254 0.000000 46 H 8.531365 7.927030 4.798477 7.359588 4.300288 47 H 13.268181 11.104798 4.721838 11.245017 2.456555 48 H 10.575620 10.055117 6.354241 8.860054 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564228862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3410 3229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1453 732. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000269 -0.000000703 -0.000000743 2 9 0.000000119 -0.000000841 -0.000000275 3 9 -0.000000075 -0.000000112 -0.000000142 4 8 -0.000000065 0.000000407 0.000000169 5 7 -0.000000089 -0.000000321 0.000000766 6 7 0.000000001 0.000000057 -0.000000468 7 7 -0.000000318 -0.000000110 0.000001107 8 7 -0.000000346 -0.000000406 0.000001386 9 7 -0.000000088 0.000001219 0.000000091 10 6 -0.000000107 -0.000000103 0.000000040 11 6 0.000000150 -0.000000141 -0.000000462 12 6 -0.000000072 -0.000000393 0.000000351 13 6 -0.000000086 -0.000000090 -0.000000103 14 6 0.000000137 0.000000267 -0.000000761 15 6 -0.000000068 -0.000000353 -0.000000297 16 6 0.000000227 -0.000000422 -0.000000202 17 6 0.000000082 0.000000291 0.000000219 18 6 0.000000226 -0.000000189 -0.000000221 19 6 0.000000126 -0.000000494 -0.000000075 20 6 0.000000033 0.000000332 -0.000000036 21 6 -0.000000079 -0.000000858 0.000000956 22 6 0.000000132 -0.000000607 -0.000000422 23 6 0.000000039 -0.000000078 -0.000000106 24 6 0.000000043 0.000000154 -0.000000336 25 6 -0.000000250 -0.000000061 0.000001288 26 6 0.000000176 -0.000000021 -0.000000289 27 6 0.000000051 0.000000630 -0.000000184 28 6 0.000000087 0.000000320 -0.000000407 29 6 0.000000076 0.000000864 0.000000056 30 6 -0.000000006 0.000000711 -0.000000109 31 6 -0.000000381 0.000000873 0.000000162 32 1 0.000000206 -0.000000441 -0.000000617 33 1 -0.000000076 -0.000000398 0.000000371 34 1 0.000000046 -0.000000747 0.000000193 35 1 0.000000108 0.000000536 -0.000000673 36 1 0.000000184 0.000000314 -0.000000797 37 1 0.000000250 0.000000171 -0.000001112 38 1 -0.000000123 0.000000327 0.000000443 39 1 -0.000000130 0.000000592 0.000000138 40 1 0.000000104 -0.000000793 -0.000000245 41 1 -0.000000088 0.000000608 0.000000058 42 1 -0.000000121 -0.000001001 0.000000899 43 1 0.000000197 -0.000000789 -0.000000553 44 1 -0.000000404 0.000000191 0.000001590 45 1 0.000000125 -0.000000392 -0.000000435 46 1 -0.000000078 0.000000710 -0.000000088 47 1 0.000000009 0.000000106 -0.000000276 48 1 -0.000000155 0.000001183 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001590 RMS 0.000000469 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 0.000000049 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 18 100 DE= 1.73D-11 DEPred=-5.35D-12 R=-3.23D+00 Trust test=-3.23D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00241 0.00291 0.00448 0.00581 Eigenvalues --- 0.00711 0.00958 0.01218 0.01425 0.01454 Eigenvalues --- 0.01749 0.01843 0.01934 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02189 0.02195 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02386 Eigenvalues --- 0.02444 0.02651 0.02752 0.02879 0.03817 Eigenvalues --- 0.04741 0.04879 0.05191 0.05529 0.05608 Eigenvalues --- 0.05623 0.05825 0.05969 0.06404 0.07196 Eigenvalues --- 0.07819 0.08082 0.08293 0.09428 0.12272 Eigenvalues --- 0.13942 0.15173 0.15274 0.15954 0.15997 Eigenvalues --- 0.16001 0.16006 0.16009 0.16012 0.16014 Eigenvalues --- 0.16024 0.16107 0.16115 0.16451 0.17387 Eigenvalues --- 0.18051 0.18699 0.20272 0.20962 0.21960 Eigenvalues --- 0.22432 0.22731 0.23062 0.24001 0.24086 Eigenvalues --- 0.24175 0.24477 0.24849 0.24951 0.25054 Eigenvalues --- 0.25168 0.25713 0.25765 0.26114 0.26485 Eigenvalues --- 0.27082 0.27361 0.28242 0.29191 0.30815 Eigenvalues --- 0.31745 0.31984 0.33269 0.34236 0.34432 Eigenvalues --- 0.34538 0.34658 0.34721 0.34851 0.35202 Eigenvalues --- 0.35298 0.35438 0.35499 0.35539 0.35565 Eigenvalues --- 0.35648 0.35712 0.35753 0.36007 0.36164 Eigenvalues --- 0.36182 0.40415 0.40968 0.41676 0.42000 Eigenvalues --- 0.42336 0.42909 0.43982 0.44659 0.45492 Eigenvalues --- 0.45717 0.46170 0.46796 0.46958 0.47117 Eigenvalues --- 0.47356 0.48036 0.49437 0.49664 0.51059 Eigenvalues --- 0.51513 0.52938 0.53662 0.54882 0.59603 Eigenvalues --- 0.62459 0.64034 1.25502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.01344102D-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: 0.30084 0.69916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 -0.00000 0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 -0.00000 0.00000 2.45321 R11 2.61599 0.00000 -0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 -0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 -0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 -0.00000 0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 -0.00000 0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 -0.00000 0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 -0.00000 0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 -0.00000 0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 0.00000 2.63543 R31 2.04690 -0.00000 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2.65501 R50 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 -0.00000 0.00000 1.55581 A2 1.87876 0.00000 -0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 -0.00000 0.00000 -0.00000 1.90567 A5 2.27730 0.00000 -0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 -0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 -0.00000 0.00000 1.79147 A8 1.79188 -0.00000 -0.00000 0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 -0.00000 0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 -0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 -0.00000 0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 -0.00000 0.00000 1.92918 A15 1.94298 -0.00000 -0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 -0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 -0.00000 -0.00000 0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 -0.00000 0.00000 -0.00000 1.95483 A22 1.89063 0.00000 -0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 -0.00000 0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 -0.00000 0.00000 1.94172 A26 1.90827 -0.00000 -0.00000 0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 -0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 -0.00000 0.00000 2.02741 A30 1.92374 0.00000 0.00000 -0.00000 0.00000 1.92374 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 -0.00000 0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 -0.00000 0.00000 0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 0.00000 2.10745 A38 2.19657 -0.00000 -0.00000 0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 -0.00000 0.00000 -0.00000 2.08102 A40 2.04030 -0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 -0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 -0.00000 0.00000 2.13301 A43 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 A44 2.09423 -0.00000 -0.00000 0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 0.00000 -0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 -0.00000 0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 -0.00000 0.00000 2.11232 A50 2.12378 0.00000 -0.00000 0.00000 -0.00000 2.12378 A51 2.06879 -0.00000 -0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 -0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 0.00000 0.00000 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2.10990 A73 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 -0.00000 0.00000 -0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 -0.00000 0.00000 -0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 0.00000 2.09907 A80 2.08940 0.00000 -0.00000 0.00000 -0.00000 2.08940 A81 2.08698 0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 -0.00000 -0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 -0.00000 -0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 -0.00000 -0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 -0.00000 0.00000 -0.00000 -0.00389 D4 3.13391 0.00000 -0.00000 0.00000 -0.00000 3.13391 D5 -2.78352 -0.00000 -0.00000 0.00000 -0.00000 -2.78352 D6 -0.70596 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D42 -3.07933 -0.00000 0.00000 -0.00000 0.00000 -3.07933 D43 1.11795 0.00000 0.00000 -0.00000 0.00000 1.11795 D44 -0.98176 -0.00000 0.00000 -0.00000 0.00000 -0.98176 D45 -0.97061 -0.00000 0.00000 -0.00000 0.00000 -0.97061 D46 -3.05652 -0.00000 0.00000 -0.00000 0.00000 -3.05652 D47 1.12696 -0.00000 0.00000 -0.00000 0.00000 1.12697 D48 -3.09135 -0.00000 0.00000 -0.00000 0.00000 -3.09135 D49 0.05740 0.00000 0.00000 -0.00000 0.00000 0.05740 D50 1.13564 0.00000 0.00000 -0.00000 0.00000 1.13564 D51 -1.99880 0.00000 0.00000 -0.00000 0.00000 -1.99880 D52 -0.97974 -0.00000 0.00000 -0.00000 0.00000 -0.97974 D53 2.16900 -0.00000 0.00000 -0.00000 0.00000 2.16900 D54 1.12591 0.00000 -0.00000 0.00000 -0.00000 1.12591 D55 -0.97778 0.00000 -0.00000 0.00000 -0.00000 -0.97779 D56 -3.06642 0.00000 -0.00000 0.00000 -0.00000 -3.06642 D57 -1.07871 -0.00000 0.00000 0.00000 0.00000 -1.07871 D58 3.10078 -0.00000 -0.00000 0.00000 0.00000 3.10078 D59 1.01215 -0.00000 -0.00000 0.00000 -0.00000 1.01215 D60 -3.12148 0.00000 -0.00000 0.00000 -0.00000 -3.12148 D61 1.05801 0.00000 -0.00000 0.00000 -0.00000 1.05801 D62 -1.03062 0.00000 -0.00000 0.00000 -0.00000 -1.03062 D63 1.96626 0.00000 -0.00000 -0.00000 -0.00000 1.96626 D64 -1.21101 0.00000 -0.00000 -0.00000 -0.00000 -1.21101 D65 -2.13185 0.00000 -0.00000 -0.00000 -0.00000 -2.13186 D66 0.97407 0.00000 -0.00000 -0.00000 -0.00000 0.97407 D67 -0.07106 0.00000 -0.00000 -0.00000 -0.00000 -0.07106 D68 3.03486 -0.00000 -0.00000 -0.00000 -0.00000 3.03486 D69 0.00141 0.00000 0.00000 -0.00000 0.00000 0.00141 D70 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D71 3.13616 -0.00000 -0.00000 0.00000 -0.00000 3.13616 D72 -0.00484 -0.00000 -0.00000 0.00000 -0.00000 -0.00484 D73 3.13917 -0.00000 -0.00000 0.00000 -0.00000 3.13917 D74 0.00561 -0.00000 -0.00000 0.00000 -0.00000 0.00561 D75 0.00426 -0.00000 0.00000 -0.00000 0.00000 0.00426 D76 -3.12930 0.00000 0.00000 -0.00000 0.00000 -3.12930 D77 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 D78 0.00272 0.00000 0.00000 -0.00000 0.00000 0.00272 D79 0.00192 0.00000 0.00000 -0.00000 0.00000 0.00192 D80 -3.13945 0.00000 0.00000 -0.00000 0.00000 -3.13945 D81 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D82 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D83 3.13250 -0.00000 -0.00000 0.00000 -0.00000 3.13250 D84 -0.00825 -0.00000 -0.00000 0.00000 -0.00000 -0.00825 D85 0.00109 -0.00000 0.00000 -0.00000 0.00000 0.00109 D86 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13630 D87 3.13825 -0.00000 -0.00000 0.00000 -0.00000 3.13825 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05556 0.00000 0.00003 0.00000 0.00003 -3.05553 D90 0.08701 0.00000 0.00003 0.00000 0.00003 0.08705 D91 0.09065 0.00000 0.00004 0.00000 0.00004 0.09068 D92 -3.04997 0.00000 0.00004 0.00000 0.00004 -3.04993 D93 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D94 0.00182 -0.00000 -0.00000 0.00000 0.00000 0.00182 D95 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 -0.00000 -0.00000 0.00000 -0.00000 -0.00231 D99 -0.00130 -0.00000 -0.00000 0.00000 -0.00000 -0.00130 D100 3.13845 -0.00000 -0.00000 0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01176 0.00000 0.00000 0.00000 0.00000 0.01176 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D105 3.13734 -0.00000 -0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 -0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 -0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 -0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 -0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.388460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801152 2.573667 2 9 0 -3.571808 -1.088431 1.762076 3 9 0 -7.055756 -1.114353 -1.388145 4 8 0 -0.881493 0.248940 -1.298832 5 7 0 -2.097695 2.061159 0.693427 6 7 0 1.545450 -1.031312 0.247032 7 7 0 -1.780920 2.763221 -0.430097 8 7 0 -3.429268 3.811263 0.714021 9 7 0 8.644189 1.043179 -1.642077 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588491 0.252275 12 6 0 -1.417774 0.807715 0.993749 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813846 -2.555119 -0.943453 15 6 0 0.473756 -1.417740 0.869465 16 6 0 -3.985248 -0.883652 0.479319 17 6 0 -3.549058 -0.283562 -1.777165 18 6 0 2.657254 -1.002421 1.071296 19 6 0 -5.327665 -1.107730 0.209041 20 6 0 -4.888879 -0.495671 -2.100924 21 6 0 -3.082336 2.703244 1.354395 22 6 0 2.414601 -1.387443 2.368537 23 6 0 -5.757331 -0.904316 -1.097019 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610168 3.797927 -0.369607 26 6 0 5.138493 -0.616820 1.258701 27 6 0 4.007938 -0.103723 -0.816654 28 6 0 6.344640 -0.202532 0.711594 29 6 0 5.210076 0.312421 -1.373790 30 6 0 6.390327 0.267282 -0.612926 31 6 0 7.633468 0.695273 -1.181392 32 1 0 -1.542249 -2.027668 1.017400 33 1 0 -0.355614 1.018410 1.134290 34 1 0 -1.835897 0.425657 1.924256 35 1 0 -0.157223 -2.147938 -1.712955 36 1 0 -1.803881 -2.721146 -1.375106 37 1 0 -0.415028 -3.519415 -0.617070 38 1 0 -1.049490 1.210156 -1.366282 39 1 0 -2.849503 0.027229 -2.543517 40 1 0 -6.008121 -1.427819 0.988361 41 1 0 -5.258938 -0.349815 -3.109119 42 1 0 -3.501922 2.336904 2.280666 43 1 0 3.102667 -1.446913 3.198620 44 1 0 -2.616096 4.564910 -1.131413 45 1 0 5.127380 -0.983374 2.279604 46 1 0 3.094384 -0.069973 -1.398044 47 1 0 7.254719 -0.241946 1.300124 48 1 0 5.242801 0.674045 -2.395814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676225 4.288999 6.323613 0.000000 5 N 5.154891 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337129 8.755652 3.149411 4.799495 7 N 6.022561 4.779971 6.616445 2.808074 1.362184 8 N 7.241519 5.012558 6.467783 4.820050 2.199176 9 N 9.388878 12.859339 15.849534 9.564897 11.039880 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742964 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020177 4.439160 5.669025 19 C 6.559979 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039663 3.844813 6.154969 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195342 5.921120 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643280 11.181129 5.223399 6.599257 25 C 7.163519 5.417132 6.703072 4.055501 2.099770 26 C 4.730119 8.737571 12.488116 6.597783 7.736505 27 C 4.997735 8.066724 11.124446 4.925789 6.651752 28 C 6.107512 10.011207 13.594519 7.514162 8.740574 29 C 6.318623 9.429609 12.348544 6.092360 7.793265 30 C 6.798876 10.330669 13.539093 7.304120 8.773316 31 C 8.227312 11.721937 14.801716 8.527459 10.003805 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353850 3.895741 7.470158 2.605516 2.077627 34 H 3.475209 2.309145 6.371073 3.366068 2.063576 35 H 4.395666 4.985758 6.983091 2.537930 5.222317 36 H 4.792827 3.953889 5.492190 3.110952 5.218773 37 H 3.807222 4.640612 7.104798 3.857835 5.974242 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896138 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941743 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243118 6.754726 44 H 8.099242 6.422299 7.213219 4.654512 3.141266 45 H 4.460954 8.715202 12.723929 7.101434 7.999178 46 H 4.925315 7.447263 10.203734 3.989880 5.989462 47 H 6.807331 10.869389 14.586898 8.555319 9.650907 48 H 7.140770 9.904126 12.468692 6.236270 8.083958 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633109 10.635335 12.608801 0.000000 10 C 3.240262 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566553 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474083 4.457982 11.854983 1.542537 14 C 3.050495 5.429871 7.079440 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733542 12.950509 2.585603 17 C 5.532677 3.771445 4.794575 12.265960 2.559821 18 C 1.384325 6.010959 7.768201 6.884059 4.467456 19 C 6.873644 5.288871 5.296735 14.257130 3.879799 20 C 6.870255 4.803276 5.348277 13.628006 3.857593 21 C 6.048931 2.209455 1.325951 12.216631 3.628888 22 C 2.320137 6.531673 7.994671 7.797481 4.856444 23 C 7.426521 5.450455 5.562053 14.542820 4.347263 24 C 2.461847 6.697405 8.586077 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656259 4.163058 26 C 3.755693 7.883843 9.659768 4.843554 6.864717 27 C 2.838256 6.471450 8.542956 4.846807 5.615128 28 C 4.892332 8.724899 10.565975 3.518451 7.959423 29 C 4.226366 7.467998 9.551916 3.521238 6.906407 30 C 5.089077 8.545900 10.523546 2.596356 7.985696 31 C 6.487330 9.668068 11.648437 1.163970 9.303086 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933024 2.742839 4.174207 9.418348 2.165306 34 H 4.045905 3.318163 3.932662 11.087483 2.198709 35 H 2.826216 5.329315 7.218626 9.362324 2.845344 36 H 4.087161 5.565236 7.048312 11.108717 2.785481 37 H 3.283413 6.432118 8.037182 10.194966 3.518417 38 H 3.789548 1.955363 4.093502 9.699040 1.947386 39 H 5.312559 3.618573 5.026589 11.573665 2.720136 40 H 7.600212 6.119320 5.845830 15.090236 4.741281 41 H 7.617603 5.381892 5.939584 14.049540 4.727916 42 H 6.399728 3.239110 2.152532 12.829251 4.032850 43 H 3.362963 7.398799 8.745731 7.767971 5.879042 44 H 7.108888 2.106050 2.152872 11.809208 5.000804 45 H 4.118722 8.312886 9.932564 5.643975 7.164558 46 H 2.455533 5.721232 7.879267 5.665598 4.826100 47 H 5.858998 9.678195 11.442009 3.498388 8.941531 48 H 4.854203 7.586920 9.732317 3.503401 7.224488 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459648 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761919 4.829533 2.447150 4.710303 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214094 6.554167 24 C 4.957893 5.563964 7.076570 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194404 6.714471 8.378524 6.636024 4.748973 27 C 5.233978 5.791944 7.081817 5.410639 4.130384 28 C 7.386266 7.832960 9.479926 7.714776 5.997410 29 C 6.598500 7.055420 8.351328 6.685478 5.518911 30 C 7.568435 7.989988 9.476287 7.744372 6.327921 31 C 8.945428 9.309611 10.775918 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645316 5.738287 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647553 43 H 4.968837 5.511732 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384031 6.906552 8.651701 6.939499 4.881945 46 H 4.577294 5.181754 6.231807 4.653693 3.718301 47 H 8.327266 8.741154 10.466009 8.688276 6.895608 48 H 7.057960 7.474641 8.593894 7.015684 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352644 6.837763 4.569120 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844908 1.474387 9.298040 9.216259 25 C 4.952646 4.418290 7.270851 5.637827 5.159939 26 C 9.160856 9.208750 2.518006 10.530110 10.575913 27 C 8.135039 7.619915 2.489249 9.445292 8.997573 28 C 10.354924 10.202242 3.790253 11.718132 11.583960 29 C 9.456140 8.788648 3.771493 10.750170 10.157294 30 C 10.496200 10.022488 4.287725 11.826987 11.402488 31 C 11.842530 11.241083 5.720094 13.159600 12.612417 32 H 2.750737 3.857303 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791175 4.181588 5.135331 35 H 4.588928 3.870990 4.121352 5.613339 5.026836 36 H 3.402005 3.024749 5.370347 4.186847 3.872565 37 H 4.571191 4.651743 4.315641 5.534680 5.600017 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830638 7.109791 4.414801 5.398654 43 H 7.612516 8.387924 2.218439 8.951152 9.636121 44 H 5.844301 4.979468 7.978429 6.428706 5.631606 45 H 9.289294 9.603526 2.749890 10.658830 10.943141 46 H 7.369380 6.657678 2.675478 8.636583 8.025444 47 H 11.288152 11.233567 4.665551 12.659242 12.613424 48 H 9.790286 8.865468 4.638583 11.031534 10.203242 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804307 2.546449 9.844817 0.000000 25 C 2.096058 7.722292 5.704809 7.931756 0.000000 26 C 8.866454 3.040589 11.151280 1.406465 9.065490 27 C 7.928713 3.785776 9.802042 1.406135 7.695585 28 C 9.885575 4.426587 12.256479 2.431518 9.867180 29 C 9.051139 4.970838 11.038164 2.431243 8.620518 30 C 9.976753 5.237712 12.213623 2.813532 9.671275 31 C 11.193329 6.646523 13.486263 4.245916 10.733942 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871122 6.152573 4.633059 3.882066 34 H 2.658149 4.642354 5.125873 6.040113 4.151326 35 H 6.441963 4.883769 5.769504 4.927685 6.570755 36 H 6.205532 5.795620 4.359813 6.424046 6.645256 37 H 7.051432 4.633136 5.967352 5.385286 7.643518 38 H 3.709967 5.718070 5.167906 5.629196 3.182080 39 H 4.733813 7.337599 3.378697 7.476988 4.359051 40 H 5.075419 8.535149 2.164661 10.006482 6.379544 41 H 5.829384 9.484966 2.145790 9.896384 5.632466 42 H 1.080850 6.991690 5.196261 8.194218 3.154959 43 H 7.673281 1.079819 9.861363 2.953570 8.536807 44 H 3.140449 8.543306 6.307216 8.497092 1.081039 45 H 9.046912 2.744149 11.396700 2.166607 9.473585 46 H 7.308798 4.047834 8.896044 2.148702 6.968518 47 H 10.748571 5.087279 13.247583 3.414328 10.790021 48 H 9.353589 5.911640 11.188431 3.414062 8.690988 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733643 4.909780 6.823692 6.145387 7.008899 34 H 7.083208 6.476360 8.293754 7.780467 8.610060 35 H 6.262560 4.725541 7.206751 5.914076 7.064967 36 H 7.717621 6.398438 8.780440 7.641866 8.755379 37 H 6.541037 5.591906 7.645925 6.848167 7.787936 38 H 6.965595 5.254136 7.809380 6.323619 7.537071 39 H 8.870160 7.072743 9.756065 8.149013 9.442418 40 H 11.179347 10.263174 12.416466 11.595522 12.615823 41 H 11.280767 9.549395 12.217305 10.632505 11.929675 42 H 9.188344 8.482219 10.289096 9.661909 10.512507 43 H 2.932051 4.329676 4.271319 5.333232 5.317429 44 H 9.627908 8.110057 10.316005 8.910184 9.992702 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969283 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102766 2.483430 4.864426 4.903142 1.774367 38 H 8.700175 4.050710 2.602132 3.472969 3.491865 39 H 10.592183 4.314121 4.552821 4.598602 3.559432 40 H 13.975274 4.506071 6.160858 4.660336 6.484496 41 H 13.077556 5.801476 6.627303 6.136239 5.586593 42 H 11.776150 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722180 5.433225 5.936487 44 H 10.955827 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867872 5.948286 7.113288 6.724862 46 H 4.608234 5.582589 4.415855 5.965819 3.871699 47 H 2.679506 8.980834 7.715773 9.136439 8.224860 48 H 2.681522 8.061401 6.627403 8.296546 6.131080 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993426 6.183435 6.090260 4.956631 0.000000 41 H 4.535133 6.302391 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703640 43 H 6.827653 5.588285 6.718538 8.400807 9.375077 44 H 7.335236 8.394377 3.709959 4.758053 7.205004 45 H 8.026154 6.748371 7.500520 9.376273 11.218923 46 H 5.569761 4.982423 4.337215 6.054036 9.507590 47 H 9.765322 8.558181 8.841844 10.813941 13.319400 48 H 7.888276 7.263613 6.398460 8.119457 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666845 0.000000 44 H 5.920342 4.170250 9.359244 0.000000 45 H 11.718163 9.246032 2.271326 10.118297 0.000000 46 H 8.531358 7.926993 4.798473 7.359539 4.300287 47 H 13.268182 11.104830 4.721839 11.245053 2.456556 48 H 10.575614 10.055086 6.354237 8.860012 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565733688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2833 2639. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000156 -0.000000822 -0.000000485 2 9 0.000000143 -0.000000855 -0.000000188 3 9 0.000000113 -0.000000078 -0.000000104 4 8 -0.000000051 0.000000323 0.000000126 5 7 -0.000000145 -0.000000434 0.000000815 6 7 0.000000129 0.000000026 -0.000000269 7 7 -0.000000193 0.000000072 0.000000873 8 7 -0.000000222 -0.000000569 0.000001377 9 7 -0.000000129 0.000001202 0.000000110 10 6 0.000000067 -0.000000063 -0.000000022 11 6 0.000000104 -0.000000173 -0.000000482 12 6 -0.000000028 -0.000000472 0.000000333 13 6 0.000000094 -0.000000066 0.000000027 14 6 0.000000174 0.000000247 -0.000000781 15 6 0.000000251 -0.000000190 -0.000000533 16 6 -0.000000045 -0.000000502 -0.000000079 17 6 -0.000000114 0.000000317 -0.000000077 18 6 -0.000000021 -0.000000131 -0.000000517 19 6 0.000000066 -0.000000466 -0.000000240 20 6 -0.000000089 0.000000288 0.000000054 21 6 -0.000000279 -0.000000557 0.000001017 22 6 0.000000220 -0.000000574 -0.000000507 23 6 0.000000018 -0.000000091 -0.000000080 24 6 0.000000079 0.000000129 -0.000000227 25 6 -0.000000350 -0.000000080 0.000001398 26 6 0.000000072 -0.000000007 -0.000000339 27 6 -0.000000055 0.000000561 -0.000000114 28 6 0.000000011 0.000000261 -0.000000232 29 6 -0.000000052 0.000000846 -0.000000024 30 6 -0.000000012 0.000000695 -0.000000069 31 6 -0.000000136 0.000000961 0.000000044 32 1 0.000000153 -0.000000461 -0.000000562 33 1 -0.000000027 -0.000000394 0.000000374 34 1 -0.000000000 -0.000000783 0.000000253 35 1 0.000000106 0.000000550 -0.000000660 36 1 0.000000144 0.000000308 -0.000000806 37 1 0.000000244 0.000000171 -0.000001101 38 1 -0.000000155 0.000000387 0.000000469 39 1 -0.000000058 0.000000618 0.000000118 40 1 0.000000150 -0.000000781 -0.000000261 41 1 -0.000000058 0.000000611 0.000000085 42 1 -0.000000106 -0.000001025 0.000000893 43 1 0.000000205 -0.000000810 -0.000000514 44 1 -0.000000386 0.000000149 0.000001608 45 1 0.000000134 -0.000000338 -0.000000448 46 1 -0.000000033 0.000000683 -0.000000080 47 1 0.000000044 0.000000143 -0.000000263 48 1 -0.000000134 0.000001175 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001608 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000026 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 18 101 DE= -5.09D-11 DEPred=-1.39D-11 R= 3.67D+00 Trust test= 3.67D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 Eigenvalues --- 0.00102 0.00240 0.00310 0.00469 0.00574 Eigenvalues --- 0.00707 0.00959 0.01209 0.01423 0.01454 Eigenvalues --- 0.01748 0.01842 0.01931 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02111 0.02126 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02189 0.02196 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02377 Eigenvalues --- 0.02444 0.02651 0.02727 0.02886 0.03818 Eigenvalues --- 0.04738 0.04867 0.05193 0.05530 0.05605 Eigenvalues --- 0.05624 0.05824 0.05937 0.06409 0.07167 Eigenvalues --- 0.07815 0.08084 0.08313 0.09422 0.12279 Eigenvalues --- 0.13869 0.15072 0.15300 0.15952 0.15994 Eigenvalues --- 0.16001 0.16006 0.16009 0.16011 0.16015 Eigenvalues --- 0.16021 0.16103 0.16120 0.16437 0.17407 Eigenvalues --- 0.18080 0.18701 0.19942 0.20673 0.21966 Eigenvalues --- 0.22433 0.22738 0.23070 0.23956 0.24111 Eigenvalues --- 0.24144 0.24476 0.24824 0.24908 0.25022 Eigenvalues --- 0.25152 0.25731 0.25772 0.26104 0.26521 Eigenvalues --- 0.27094 0.27366 0.28175 0.29154 0.30800 Eigenvalues --- 0.31753 0.31994 0.33001 0.34305 0.34433 Eigenvalues --- 0.34539 0.34657 0.34719 0.34845 0.35211 Eigenvalues --- 0.35304 0.35437 0.35508 0.35536 0.35572 Eigenvalues --- 0.35648 0.35727 0.35749 0.36009 0.36121 Eigenvalues --- 0.36182 0.40352 0.40961 0.41771 0.41990 Eigenvalues --- 0.42445 0.42952 0.44079 0.44551 0.45465 Eigenvalues --- 0.45707 0.46170 0.46673 0.47039 0.47150 Eigenvalues --- 0.47247 0.47980 0.49314 0.49599 0.51152 Eigenvalues --- 0.51525 0.52954 0.53545 0.54867 0.59552 Eigenvalues --- 0.62603 0.63992 1.25524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.23215461D-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: 0.70780 0.29220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 -0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 -0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 -0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 -0.00000 0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 -0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 0.00000 2.65783 R41 2.65721 -0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 -0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 -0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 0.00000 1.96464 A7 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 -0.00000 0.00000 1.90421 A11 1.93156 -0.00000 -0.00000 0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 -0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 -0.00000 0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 -0.00000 -0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 -0.00000 0.00000 0.00000 1.89935 A20 1.87042 0.00000 -0.00000 0.00000 0.00000 1.87042 A21 1.95483 0.00000 0.00000 -0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 -0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 -0.00000 0.00000 1.89339 A25 1.94172 -0.00000 -0.00000 0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 -0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 -0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 -0.00000 -0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 -0.00000 -0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 -0.00000 0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 0.00000 -0.00000 0.00000 0.00000 1.89062 A36 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-3.13996 D115 3.14017 0.00000 -0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D121 0.00141 0.00000 -0.00000 0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 -0.00000 0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.061791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801153 2.573666 2 9 0 -3.571808 -1.088432 1.762076 3 9 0 -7.055757 -1.114351 -1.388145 4 8 0 -0.881493 0.248941 -1.298832 5 7 0 -2.097695 2.061158 0.693429 6 7 0 1.545450 -1.031312 0.247031 7 7 0 -1.780920 2.763222 -0.430094 8 7 0 -3.429267 3.811263 0.714025 9 7 0 8.644190 1.043177 -1.642077 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588491 0.252273 12 6 0 -1.417774 0.807714 0.993750 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813846 -2.555118 -0.943455 15 6 0 0.473756 -1.417741 0.869463 16 6 0 -3.985248 -0.883652 0.479318 17 6 0 -3.549058 -0.283560 -1.777165 18 6 0 2.657254 -1.002422 1.071295 19 6 0 -5.327665 -1.107730 0.209041 20 6 0 -4.888880 -0.495669 -2.100924 21 6 0 -3.082336 2.703243 1.354398 22 6 0 2.414601 -1.387445 2.368535 23 6 0 -5.757331 -0.904315 -1.097019 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610168 3.797927 -0.369603 26 6 0 5.138491 -0.616809 1.258704 27 6 0 4.007940 -0.103733 -0.816658 28 6 0 6.344638 -0.202522 0.711598 29 6 0 5.210078 0.312410 -1.373794 30 6 0 6.390327 0.267281 -0.612926 31 6 0 7.633468 0.695272 -1.181392 32 1 0 -1.542249 -2.027669 1.017398 33 1 0 -0.355614 1.018409 1.134290 34 1 0 -1.835897 0.425655 1.924257 35 1 0 -0.157223 -2.147936 -1.712957 36 1 0 -1.803881 -2.721144 -1.375109 37 1 0 -0.415028 -3.519415 -0.617073 38 1 0 -1.049491 1.210157 -1.366281 39 1 0 -2.849503 0.027231 -2.543517 40 1 0 -6.008121 -1.427820 0.988360 41 1 0 -5.258938 -0.349812 -3.109119 42 1 0 -3.501922 2.336902 2.280669 43 1 0 3.102667 -1.446916 3.198618 44 1 0 -2.616096 4.564911 -1.131408 45 1 0 5.127377 -0.983354 2.279611 46 1 0 3.094388 -0.069992 -1.398051 47 1 0 7.254715 -0.241927 1.300131 48 1 0 5.242805 0.674025 -2.395821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676225 4.289000 6.323613 0.000000 5 N 5.154891 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337129 8.755653 3.149412 4.799495 7 N 6.022561 4.779971 6.616444 2.808074 1.362184 8 N 7.241518 5.012558 6.467783 4.820050 2.199176 9 N 9.388878 12.859340 15.849534 9.564897 11.039881 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392176 2.404640 3.867677 12 C 3.742964 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020177 4.439160 5.669025 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039662 3.844813 6.154969 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195342 5.921119 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643281 11.181129 5.223399 6.599256 25 C 7.163518 5.417132 6.703072 4.055501 2.099770 26 C 4.730119 8.737569 12.488115 6.597781 7.736500 27 C 4.997736 8.066726 11.124447 4.925792 6.651759 28 C 6.107512 10.011205 13.594518 7.514161 8.740570 29 C 6.318623 9.429611 12.348545 6.092363 7.793271 30 C 6.798876 10.330669 13.539093 7.304120 8.773316 31 C 8.227312 11.721937 14.801716 8.527459 10.003806 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353849 3.895741 7.470158 2.605516 2.077627 34 H 3.475208 2.309145 6.371073 3.366068 2.063576 35 H 4.395667 4.985759 6.983092 2.537930 5.222317 36 H 4.792827 3.953889 5.492190 3.110952 5.218773 37 H 3.807222 4.640612 7.104798 3.857835 5.974242 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896138 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941742 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243118 6.754726 44 H 8.099242 6.422299 7.213218 4.654512 3.141266 45 H 4.460954 8.715199 12.723928 7.101431 7.999168 46 H 4.925315 7.447267 10.203736 3.989886 5.989475 47 H 6.807331 10.869387 14.586897 8.555316 9.650899 48 H 7.140770 9.904129 12.468694 6.236274 8.083969 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633109 10.635336 12.608802 0.000000 10 C 3.240262 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566553 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474083 4.457982 11.854983 1.542537 14 C 3.050495 5.429872 7.079440 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733543 12.950510 2.585603 17 C 5.532678 3.771445 4.794576 12.265960 2.559821 18 C 1.384325 6.010959 7.768201 6.884059 4.467456 19 C 6.873644 5.288871 5.296735 14.257130 3.879800 20 C 6.870255 4.803276 5.348277 13.628006 3.857593 21 C 6.048931 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531673 7.994671 7.797482 4.856444 23 C 7.426521 5.450455 5.562053 14.542820 4.347264 24 C 2.461847 6.697405 8.586077 5.409885 5.568064 25 C 6.400856 1.327376 1.358438 11.656260 4.163058 26 C 3.755694 7.883837 9.659760 4.843554 6.864715 27 C 2.838255 6.471457 8.542964 4.846807 5.615130 28 C 4.892333 8.724894 10.565969 3.518450 7.959421 29 C 4.226366 7.468005 9.551924 3.521238 6.906409 30 C 5.089077 8.545901 10.523547 2.596356 7.985696 31 C 6.487330 9.668069 11.648439 1.163970 9.303086 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933024 2.742840 4.174207 9.418349 2.165306 34 H 4.045905 3.318163 3.932662 11.087483 2.198709 35 H 2.826216 5.329315 7.218626 9.362323 2.845344 36 H 4.087161 5.565236 7.048312 11.108716 2.785481 37 H 3.283413 6.432118 8.037182 10.194965 3.518417 38 H 3.789549 1.955363 4.093502 9.699041 1.947386 39 H 5.312559 3.618573 5.026589 11.573665 2.720136 40 H 7.600212 6.119319 5.845830 15.090237 4.741281 41 H 7.617604 5.381892 5.939585 14.049541 4.727916 42 H 6.399727 3.239110 2.152532 12.829252 4.032850 43 H 3.362963 7.398799 8.745731 7.767971 5.879042 44 H 7.108888 2.106050 2.152872 11.809210 5.000804 45 H 4.118723 8.312875 9.932551 5.643974 7.164555 46 H 2.455533 5.721247 7.879282 5.665598 4.826105 47 H 5.858998 9.678187 11.441999 3.498388 8.941529 48 H 4.854202 7.586932 9.732330 3.503401 7.224491 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214094 6.554167 24 C 4.957893 5.563964 7.076570 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194404 6.714467 8.378523 6.636027 4.748973 27 C 5.233978 5.791949 7.081819 5.410636 4.130384 28 C 7.386266 7.832957 9.479924 7.714778 5.997410 29 C 6.598499 7.055424 8.351330 6.685475 5.518910 30 C 7.568435 7.989988 9.476288 7.744372 6.327921 31 C 8.945428 9.309611 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647553 43 H 4.968836 5.511731 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384032 6.906544 8.651699 6.939505 4.881945 46 H 4.577293 5.181764 6.231811 4.653687 3.718300 47 H 8.327267 8.741148 10.466008 8.688280 6.895608 48 H 7.057959 7.474649 8.593897 7.015680 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352644 6.837762 4.569120 5.043401 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844908 1.474387 9.298040 9.216260 25 C 4.952646 4.418290 7.270851 5.637827 5.159939 26 C 9.160855 9.208749 2.518006 10.530109 10.575913 27 C 8.135041 7.619917 2.489249 9.445294 8.997575 28 C 10.354923 10.202242 3.790253 11.718132 11.583960 29 C 9.456142 8.788650 3.771493 10.750172 10.157296 30 C 10.496200 10.022488 4.287725 11.826987 11.402488 31 C 11.842531 11.241084 5.720094 13.159600 12.612417 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791174 4.181588 5.135331 35 H 4.588928 3.870991 4.121352 5.613339 5.026836 36 H 3.402005 3.024749 5.370347 4.186847 3.872565 37 H 4.571191 4.651743 4.315641 5.534680 5.600018 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830638 7.109790 4.414801 5.398654 43 H 7.612516 8.387924 2.218439 8.951151 9.636121 44 H 5.844301 4.979468 7.978429 6.428706 5.631606 45 H 9.289291 9.603524 2.749890 10.658828 10.943140 46 H 7.369383 6.657681 2.675478 8.636586 8.025446 47 H 11.288150 11.233566 4.665551 12.659241 12.613423 48 H 9.790289 8.865471 4.638582 11.031536 10.203244 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804306 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704809 7.931756 0.000000 26 C 8.866447 3.040589 11.151279 1.406465 9.065483 27 C 7.928720 3.785776 9.802043 1.406135 7.695594 28 C 9.885570 4.426587 12.256478 2.431518 9.867174 29 C 9.051146 4.970838 11.038165 2.431243 8.620526 30 C 9.976754 5.237712 12.213623 2.813532 9.671276 31 C 11.193330 6.646523 13.486263 4.245916 10.733944 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871121 6.152573 4.633058 3.882066 34 H 2.658149 4.642353 5.125873 6.040113 4.151326 35 H 6.441963 4.883770 5.769505 4.927686 6.570756 36 H 6.205532 5.795620 4.359813 6.424047 6.645256 37 H 7.051432 4.633136 5.967353 5.385286 7.643518 38 H 3.709967 5.718069 5.167906 5.629196 3.182080 39 H 4.733813 7.337599 3.378697 7.476989 4.359051 40 H 5.075419 8.535149 2.164661 10.006482 6.379544 41 H 5.829384 9.484966 2.145790 9.896384 5.632466 42 H 1.080850 6.991689 5.196261 8.194218 3.154959 43 H 7.673280 1.079819 9.861363 2.953570 8.536807 44 H 3.140449 8.543305 6.307216 8.497092 1.081039 45 H 9.046900 2.744148 11.396699 2.166607 9.473573 46 H 7.308811 4.047835 8.896046 2.148702 6.968533 47 H 10.748562 5.087279 13.247582 3.414328 10.790011 48 H 9.353600 5.911641 11.188433 3.414062 8.691001 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832352 6.153851 8.101089 7.535761 8.417275 33 H 5.733637 4.909786 6.823687 6.145393 7.008900 34 H 7.083203 6.476364 8.293750 7.780471 8.610060 35 H 6.262563 4.725537 7.206754 5.914073 7.064967 36 H 7.717624 6.398435 8.780442 7.641864 8.755379 37 H 6.541042 5.591901 7.645929 6.848163 7.787936 38 H 6.965591 5.254141 7.809377 6.323623 7.537072 39 H 8.870159 7.072745 9.756064 8.149014 9.442419 40 H 11.179346 10.263176 12.416465 11.595524 12.615824 41 H 11.280766 9.549396 12.217305 10.632506 11.929676 42 H 9.188337 8.482226 10.289091 9.661916 10.512508 43 H 2.932051 4.329677 4.271318 5.333233 5.317429 44 H 9.627901 8.110066 10.316000 8.910192 9.992703 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969284 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483430 4.864426 4.903142 1.774367 38 H 8.700176 4.050710 2.602132 3.472969 3.491865 39 H 10.592184 4.314121 4.552821 4.598602 3.559432 40 H 13.975275 4.506072 6.160858 4.660336 6.484496 41 H 13.077556 5.801476 6.627303 6.136239 5.586593 42 H 11.776151 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164323 4.722180 5.433225 5.936487 44 H 10.955829 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867873 5.948277 7.113280 6.724868 46 H 4.608234 5.582588 4.415867 5.965828 3.871691 47 H 2.679506 8.980834 7.715767 9.136434 8.224865 48 H 2.681522 8.061400 6.627411 8.296552 6.131075 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993426 6.183435 6.090260 4.956631 0.000000 41 H 4.535133 6.302392 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388228 4.703640 43 H 6.827653 5.588285 6.718538 8.400807 9.375077 44 H 7.335236 8.394377 3.709959 4.758053 7.205003 45 H 8.026159 6.748380 7.500514 9.376271 11.218921 46 H 5.569755 4.982414 4.337225 6.054039 9.507593 47 H 9.765326 8.558187 8.841840 10.813940 13.319398 48 H 7.888271 7.263605 6.398467 8.119459 11.935400 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666844 0.000000 44 H 5.920342 4.170250 9.359244 0.000000 45 H 11.718162 9.246020 2.271324 10.118284 0.000000 46 H 8.531360 7.927006 4.798474 7.359555 4.300287 47 H 13.268181 11.104821 4.721838 11.245043 2.456556 48 H 10.575616 10.055097 6.354238 8.860026 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565385057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 5.42D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 4.94D-15 for 1630 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000207 -0.000000783 -0.000000570 2 9 0.000000131 -0.000000848 -0.000000223 3 9 0.000000039 -0.000000090 -0.000000121 4 8 -0.000000062 0.000000355 0.000000145 5 7 -0.000000151 -0.000000381 0.000000777 6 7 0.000000080 0.000000027 -0.000000339 7 7 -0.000000233 0.000000009 0.000000980 8 7 -0.000000289 -0.000000504 0.000001395 9 7 -0.000000179 0.000001186 0.000000132 10 6 0.000000003 -0.000000070 0.000000005 11 6 0.000000122 -0.000000162 -0.000000470 12 6 -0.000000042 -0.000000439 0.000000334 13 6 0.000000023 -0.000000080 -0.000000014 14 6 0.000000160 0.000000251 -0.000000774 15 6 0.000000138 -0.000000237 -0.000000457 16 6 0.000000068 -0.000000468 -0.000000130 17 6 -0.000000042 0.000000308 0.000000036 18 6 0.000000086 -0.000000142 -0.000000399 19 6 0.000000085 -0.000000477 -0.000000181 20 6 -0.000000041 0.000000306 0.000000018 21 6 -0.000000179 -0.000000680 0.000001006 22 6 0.000000179 -0.000000587 -0.000000487 23 6 0.000000029 -0.000000089 -0.000000081 24 6 0.000000064 0.000000132 -0.000000251 25 6 -0.000000292 -0.000000093 0.000001335 26 6 0.000000043 -0.000000027 -0.000000318 27 6 -0.000000062 0.000000562 -0.000000098 28 6 0.000000009 0.000000216 -0.000000132 29 6 -0.000000155 0.000000855 -0.000000077 30 6 -0.000000077 0.000000677 -0.000000048 31 6 0.000000103 0.000001041 -0.000000063 32 1 0.000000180 -0.000000454 -0.000000583 33 1 -0.000000051 -0.000000398 0.000000374 34 1 0.000000017 -0.000000770 0.000000226 35 1 0.000000107 0.000000545 -0.000000665 36 1 0.000000160 0.000000309 -0.000000803 37 1 0.000000246 0.000000168 -0.000001106 38 1 -0.000000143 0.000000367 0.000000457 39 1 -0.000000083 0.000000610 0.000000124 40 1 0.000000134 -0.000000785 -0.000000254 41 1 -0.000000071 0.000000610 0.000000073 42 1 -0.000000116 -0.000001015 0.000000897 43 1 0.000000197 -0.000000805 -0.000000535 44 1 -0.000000395 0.000000173 0.000001597 45 1 0.000000141 -0.000000353 -0.000000454 46 1 -0.000000044 0.000000700 -0.000000087 47 1 0.000000078 0.000000131 -0.000000261 48 1 -0.000000123 0.000001200 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001597 RMS 0.000000465 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 0.000000017 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 18 102 DE= 4.50D-11 DEPred=-2.06D-12 R=-2.18D+01 Trust test=-2.18D+01 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 Eigenvalues --- 0.00105 0.00241 0.00296 0.00459 0.00578 Eigenvalues --- 0.00704 0.00959 0.01221 0.01422 0.01453 Eigenvalues --- 0.01749 0.01842 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02126 0.02130 Eigenvalues --- 0.02141 0.02151 0.02162 0.02189 0.02195 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02386 Eigenvalues --- 0.02444 0.02652 0.02731 0.02880 0.03818 Eigenvalues --- 0.04745 0.04879 0.05194 0.05530 0.05606 Eigenvalues --- 0.05623 0.05826 0.05946 0.06404 0.07190 Eigenvalues --- 0.07825 0.08083 0.08307 0.09433 0.12289 Eigenvalues --- 0.14001 0.15198 0.15333 0.15957 0.15994 Eigenvalues --- 0.16001 0.16006 0.16009 0.16011 0.16014 Eigenvalues --- 0.16019 0.16106 0.16120 0.16444 0.17401 Eigenvalues --- 0.18066 0.18734 0.20111 0.20978 0.21973 Eigenvalues --- 0.22440 0.22758 0.23084 0.23993 0.24116 Eigenvalues --- 0.24160 0.24488 0.24842 0.24921 0.25028 Eigenvalues --- 0.25151 0.25738 0.25766 0.26119 0.26501 Eigenvalues --- 0.27070 0.27351 0.28215 0.29169 0.30817 Eigenvalues --- 0.31836 0.32000 0.33263 0.34265 0.34436 Eigenvalues --- 0.34539 0.34657 0.34716 0.34856 0.35204 Eigenvalues --- 0.35286 0.35438 0.35507 0.35539 0.35580 Eigenvalues --- 0.35648 0.35710 0.35746 0.36009 0.36153 Eigenvalues --- 0.36195 0.40431 0.41008 0.41791 0.42019 Eigenvalues --- 0.42470 0.42978 0.44013 0.44712 0.45473 Eigenvalues --- 0.45736 0.46159 0.46658 0.46975 0.47137 Eigenvalues --- 0.47214 0.47962 0.49279 0.49514 0.51102 Eigenvalues --- 0.51516 0.52946 0.53593 0.54850 0.59567 Eigenvalues --- 0.62623 0.64045 1.25616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.34151629D-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= 1.05248661D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 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D47 1.12697 -0.00000 0.00000 0.00000 0.00000 1.12697 D48 -3.09135 0.00000 0.00000 0.00000 0.00000 -3.09135 D49 0.05740 0.00000 0.00000 0.00000 0.00000 0.05740 D50 1.13564 0.00000 0.00000 0.00000 0.00000 1.13564 D51 -1.99880 0.00000 0.00000 0.00000 0.00000 -1.99880 D52 -0.97974 -0.00000 0.00000 0.00000 0.00000 -0.97974 D53 2.16900 -0.00000 0.00000 0.00000 0.00000 2.16900 D54 1.12591 0.00000 0.00000 -0.00000 -0.00000 1.12591 D55 -0.97779 0.00000 0.00000 -0.00000 -0.00000 -0.97779 D56 -3.06642 0.00000 0.00000 -0.00000 -0.00000 -3.06642 D57 -1.07871 -0.00000 0.00000 -0.00000 -0.00000 -1.07871 D58 3.10078 -0.00000 0.00000 -0.00000 -0.00000 3.10078 D59 1.01215 -0.00000 0.00000 -0.00000 -0.00000 1.01215 D60 -3.12148 0.00000 0.00000 -0.00000 -0.00000 -3.12149 D61 1.05801 0.00000 0.00000 -0.00000 -0.00000 1.05801 D62 -1.03062 0.00000 0.00000 -0.00000 -0.00000 -1.03062 D63 1.96626 0.00000 0.00000 -0.00000 -0.00000 1.96625 D64 -1.21101 0.00000 0.00000 -0.00000 -0.00000 -1.21101 D65 -2.13186 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D102 0.01176 0.00000 0.00000 0.00000 0.00000 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.300836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801146 2.573670 2 9 0 -3.571809 -1.088428 1.762077 3 9 0 -7.055755 -1.114356 -1.388147 4 8 0 -0.881492 0.248939 -1.298831 5 7 0 -2.097696 2.061159 0.693426 6 7 0 1.545450 -1.031312 0.247033 7 7 0 -1.780921 2.763221 -0.430099 8 7 0 -3.429270 3.811263 0.714018 9 7 0 8.644190 1.043178 -1.642078 10 6 0 -1.567085 -0.226786 -0.158140 11 6 0 -0.895876 -1.588490 0.252277 12 6 0 -1.417774 0.807716 0.993749 13 6 0 -3.056456 -0.467854 -0.479198 14 6 0 -0.813846 -2.555119 -0.943449 15 6 0 0.473756 -1.417738 0.869467 16 6 0 -3.985249 -0.883651 0.479319 17 6 0 -3.549057 -0.283564 -1.777166 18 6 0 2.657254 -1.002420 1.071297 19 6 0 -5.327664 -1.107729 0.209041 20 6 0 -4.888878 -0.495675 -2.100925 21 6 0 -3.082338 2.703244 1.354393 22 6 0 2.414601 -1.387439 2.368538 23 6 0 -5.757330 -0.904318 -1.097020 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610170 3.797926 -0.369610 26 6 0 5.138495 -0.616833 1.258696 27 6 0 4.007935 -0.103711 -0.816650 28 6 0 6.344642 -0.202545 0.711590 29 6 0 5.210074 0.312433 -1.373786 30 6 0 6.390327 0.267281 -0.612926 31 6 0 7.633468 0.695273 -1.181393 32 1 0 -1.542249 -2.027666 1.017402 33 1 0 -0.355614 1.018412 1.134289 34 1 0 -1.835897 0.425659 1.924257 35 1 0 -0.157223 -2.147939 -1.712952 36 1 0 -1.803881 -2.721147 -1.375103 37 1 0 -0.415028 -3.519415 -0.617065 38 1 0 -1.049491 1.210155 -1.366283 39 1 0 -2.849501 0.027225 -2.543517 40 1 0 -6.008122 -1.427818 0.988360 41 1 0 -5.258935 -0.349820 -3.109121 42 1 0 -3.501924 2.336904 2.280665 43 1 0 3.102667 -1.446906 3.198622 44 1 0 -2.616099 4.564909 -1.131417 45 1 0 5.127385 -0.983398 2.279596 46 1 0 3.094380 -0.069952 -1.398036 47 1 0 7.254723 -0.241969 1.300116 48 1 0 5.242797 0.674066 -2.395807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676224 4.288999 6.323613 0.000000 5 N 5.154890 3.637983 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755652 3.149411 4.799496 7 N 6.022560 4.779970 6.616444 2.808074 1.362184 8 N 7.241518 5.012555 6.467782 4.820050 2.199176 9 N 9.388878 12.859340 15.849533 9.564896 11.039881 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392176 2.404640 3.867677 12 C 3.742963 2.970784 6.415187 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421447 2.827299 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260098 1.363208 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267839 10.020177 4.439159 5.669026 19 C 6.559980 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039662 3.844810 6.154968 4.231659 1.348581 22 C 1.725638 6.024476 10.191904 5.195341 5.921120 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643282 11.181129 5.223399 6.599258 25 C 7.163518 5.417130 6.703071 4.055501 2.099770 26 C 4.730119 8.737574 12.488116 6.597784 7.736514 27 C 4.997735 8.066723 11.124444 4.925785 6.651746 28 C 6.107512 10.011210 13.594519 7.514163 8.740582 29 C 6.318623 9.429608 12.348542 6.092357 7.793260 30 C 6.798876 10.330670 13.539092 7.304119 8.773317 31 C 8.227312 11.721938 14.801715 8.527458 10.003806 32 H 2.781434 2.357079 6.084370 3.314283 4.139079 33 H 3.353849 3.895741 7.470158 2.605515 2.077627 34 H 3.475207 2.309145 6.371074 3.366068 2.063576 35 H 4.395667 4.985759 6.983090 2.537930 5.222317 36 H 4.792827 3.953889 5.492188 3.110953 5.218773 37 H 3.807223 4.640613 7.104797 3.857835 5.974242 38 H 5.275998 4.629493 6.440422 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896139 40 H 6.953445 2.578651 2.616023 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774691 5.501419 42 H 5.941741 3.465071 6.164502 4.902964 2.137105 43 H 2.458085 6.836724 11.150900 6.243116 6.754725 44 H 8.099241 6.422297 7.213217 4.654512 3.141266 45 H 4.460954 8.715207 12.723930 7.101436 7.999192 46 H 4.925314 7.447260 10.203731 3.989873 5.989449 47 H 6.807331 10.869393 14.586899 8.555321 9.650918 48 H 7.140769 9.904123 12.468689 6.236265 8.083949 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635336 12.608803 0.000000 10 C 3.240263 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474082 4.457981 11.854982 1.542537 14 C 3.050494 5.429872 7.079439 10.143484 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733540 12.950510 2.585603 17 C 5.532677 3.771445 4.794575 12.265959 2.559821 18 C 1.384324 6.010961 7.768203 6.884059 4.467456 19 C 6.873644 5.288870 5.296733 14.257130 3.879799 20 C 6.870254 4.803276 5.348277 13.628005 3.857593 21 C 6.048932 2.209455 1.325951 12.216633 3.628887 22 C 2.320137 6.531674 7.994672 7.797481 4.856443 23 C 7.426520 5.450454 5.562052 14.542819 4.347264 24 C 2.461847 6.697407 8.586080 5.409885 5.568064 25 C 6.400857 1.327376 1.358438 11.656261 4.163058 26 C 3.755693 7.883852 9.659778 4.843554 6.864719 27 C 2.838256 6.471444 8.542950 4.846807 5.615125 28 C 4.892332 8.724907 10.565985 3.518451 7.959425 29 C 4.226366 7.467993 9.551911 3.521239 6.906405 30 C 5.089077 8.545902 10.523549 2.596356 7.985696 31 C 6.487330 9.668070 11.648440 1.163970 9.303086 32 H 3.334678 5.010472 6.143776 10.966606 2.150741 33 H 2.933025 2.742840 4.174207 9.418349 2.165306 34 H 4.045906 3.318163 3.932662 11.087483 2.198709 35 H 2.826215 5.329316 7.218626 9.362324 2.845344 36 H 4.087161 5.565236 7.048311 11.108717 2.785482 37 H 3.283412 6.432118 8.037181 10.194966 3.518417 38 H 3.789549 1.955363 4.093502 9.699041 1.947386 39 H 5.312558 3.618574 5.026590 11.573663 2.720136 40 H 7.600212 6.119318 5.845828 15.090237 4.741281 41 H 7.617602 5.381892 5.939585 14.049539 4.727916 42 H 6.399728 3.239110 2.152532 12.829252 4.032850 43 H 3.362963 7.398799 8.745731 7.767970 5.879041 44 H 7.108889 2.106050 2.152872 11.809211 5.000803 45 H 4.118721 8.312900 9.932581 5.643975 7.164562 46 H 2.455534 5.721218 7.879252 5.665598 4.826095 47 H 5.858997 9.678207 11.442024 3.498388 8.941534 48 H 4.854204 7.586909 9.732305 3.503402 7.224484 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459648 5.944433 4.303326 2.231790 19 C 4.457999 4.424019 2.457947 4.878291 5.847115 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563965 7.076570 5.360067 3.595841 25 C 5.686742 3.495985 4.290462 6.627010 6.184583 26 C 6.194403 6.714477 8.378526 6.636020 4.748972 27 C 5.233979 5.791940 7.081815 5.410643 4.130385 28 C 7.386265 7.832966 9.479927 7.714772 5.997410 29 C 6.598500 7.055416 8.351326 6.685481 5.518911 30 C 7.568435 7.989989 9.476287 7.744372 6.327921 31 C 8.945428 9.309611 10.775918 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796263 3.771562 39 H 3.774077 3.895030 2.132920 3.656859 4.977994 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645316 5.738288 3.432396 5.414083 7.059275 42 H 5.129772 2.887603 3.960045 6.446128 5.647553 43 H 4.968837 5.511731 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093918 7.346989 7.024444 45 H 6.384029 6.906562 8.651704 6.939492 4.881944 46 H 4.577295 5.181744 6.231803 4.653701 3.718301 47 H 8.327265 8.741162 10.466012 8.688271 6.895608 48 H 7.057961 7.474634 8.593891 7.015690 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800897 4.352644 6.837764 4.569118 5.043401 22 C 6.691863 7.346470 1.374756 8.042658 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844907 1.474387 9.298040 9.216258 25 C 4.952644 4.418290 7.270853 5.637825 5.159939 26 C 9.160858 9.208751 2.518006 10.530112 10.575913 27 C 8.135037 7.619913 2.489249 9.445291 8.997571 28 C 10.354926 10.202243 3.790253 11.718134 11.583960 29 C 9.456139 8.788646 3.771493 10.750169 10.157292 30 C 10.496200 10.022487 4.287724 11.826986 11.402487 31 C 11.842531 11.241082 5.720094 13.159600 12.612416 32 H 2.750737 3.857302 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902043 4.139861 4.791175 4.181589 5.135332 35 H 4.588928 3.870989 4.121351 5.613338 5.026834 36 H 3.402005 3.024748 5.370346 4.186846 3.872564 37 H 4.571191 4.651742 4.315640 5.534680 5.600016 38 H 4.050795 2.940723 4.957544 5.114392 4.265026 39 H 3.355168 1.083172 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721616 4.830638 7.109792 4.414799 5.398655 43 H 7.612517 8.387923 2.218439 8.951152 9.636121 44 H 5.844299 4.979467 7.978431 6.428704 5.631605 45 H 9.289297 9.603527 2.749890 10.658833 10.943142 46 H 7.369376 6.657674 2.675478 8.636580 8.025440 47 H 11.288155 11.233568 4.665551 12.659244 12.613425 48 H 9.790284 8.865465 4.638583 11.031531 10.203239 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804309 2.546449 9.844817 0.000000 25 C 2.096058 7.722292 5.704808 7.931758 0.000000 26 C 8.866464 3.040589 11.151280 1.406465 9.065501 27 C 7.928707 3.785775 9.802040 1.406135 7.695579 28 C 9.885584 4.426587 12.256479 2.431518 9.867190 29 C 9.051134 4.970837 11.038162 2.431243 8.620513 30 C 9.976755 5.237712 12.213622 2.813532 9.671277 31 C 11.193331 6.646523 13.486262 4.245917 10.733945 32 H 4.986677 4.229908 4.847639 5.704626 6.082909 33 H 3.212807 3.871122 6.152574 4.633060 3.882066 34 H 2.658149 4.642354 5.125875 6.040114 4.151326 35 H 6.441963 4.883769 5.769503 4.927685 6.570756 36 H 6.205531 5.795620 4.359811 6.424046 6.645256 37 H 7.051431 4.633136 5.967351 5.385285 7.643518 38 H 3.709967 5.718070 5.167905 5.629197 3.182080 39 H 4.733814 7.337598 3.378697 7.476987 4.359052 40 H 5.075417 8.535150 2.164661 10.006483 6.379542 41 H 5.829385 9.484965 2.145790 9.896383 5.632466 42 H 1.080850 6.991690 5.196261 8.194220 3.154959 43 H 7.673280 1.079819 9.861363 2.953570 8.536806 44 H 3.140449 8.543306 6.307214 8.497095 1.081039 45 H 9.046927 2.744149 11.396702 2.166607 9.473601 46 H 7.308785 4.047833 8.896041 2.148702 6.968503 47 H 10.748585 5.087279 13.247585 3.414328 10.790035 48 H 9.353579 5.911640 11.188429 3.414062 8.690976 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101089 7.535762 8.417275 33 H 5.733650 4.909775 6.823698 6.145383 7.008900 34 H 7.083213 6.476355 8.293758 7.780463 8.610060 35 H 6.262556 4.725544 7.206747 5.914079 7.064967 36 H 7.717617 6.398441 8.780437 7.641869 8.755379 37 H 6.541030 5.591911 7.645920 6.848171 7.787935 38 H 6.965599 5.254132 7.809384 6.323615 7.537072 39 H 8.870160 7.072740 9.756065 8.149010 9.442417 40 H 11.179349 10.263173 12.416468 11.595521 12.615824 41 H 11.280766 9.549392 12.217305 10.632503 11.929674 42 H 9.188353 8.482214 10.289104 9.661904 10.512509 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627919 8.110051 10.316016 8.910178 9.992705 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969284 2.631999 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102766 2.483430 4.864426 4.903142 1.774367 38 H 8.700176 4.050710 2.602132 3.472969 3.491865 39 H 10.592182 4.314121 4.552822 4.598603 3.559430 40 H 13.975275 4.506072 6.160858 4.660337 6.484495 41 H 13.077554 5.801476 6.627303 6.136241 5.586590 42 H 11.776152 4.948296 3.598870 2.560377 6.873850 43 H 6.655945 5.164324 4.722179 5.433224 5.936488 44 H 10.955830 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867870 5.948298 7.113298 6.724855 46 H 4.608234 5.582590 4.415843 5.965810 3.871708 47 H 2.679506 8.980833 7.715782 9.136447 8.224855 48 H 2.681522 8.061402 6.627395 8.296539 6.131086 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164185 4.713443 2.454637 0.000000 40 H 4.993425 6.183435 6.090260 4.956631 0.000000 41 H 4.535131 6.302390 4.815644 2.503486 4.302640 42 H 6.467756 7.226496 4.536983 5.388228 4.703638 43 H 6.827654 5.588286 6.718537 8.400806 9.375078 44 H 7.335236 8.394377 3.709959 4.758054 7.205001 45 H 8.026147 6.748360 7.500527 9.376273 11.218926 46 H 5.569768 4.982434 4.337205 6.054031 9.507587 47 H 9.765317 8.558173 8.841851 10.813942 13.319403 48 H 7.888281 7.263621 6.398453 8.119453 11.935396 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666844 0.000000 44 H 5.920342 4.170250 9.359244 0.000000 45 H 11.718163 9.246047 2.271328 10.118314 0.000000 46 H 8.531355 7.926981 4.798472 7.359524 4.300287 47 H 13.268182 11.104843 4.721840 11.245068 2.456556 48 H 10.575611 10.055076 6.354236 8.859999 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566129295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2850 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2427 667. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000219 -0.000000791 -0.000000590 2 9 0.000000119 -0.000000852 -0.000000211 3 9 -0.000000015 -0.000000097 -0.000000136 4 8 -0.000000086 0.000000348 0.000000119 5 7 -0.000000202 -0.000000376 0.000000773 6 7 0.000000040 0.000000007 -0.000000311 7 7 -0.000000213 0.000000012 0.000000987 8 7 -0.000000288 -0.000000499 0.000001363 9 7 -0.000000129 0.000001206 0.000000106 10 6 -0.000000001 -0.000000096 0.000000046 11 6 0.000000114 -0.000000130 -0.000000446 12 6 -0.000000017 -0.000000448 0.000000309 13 6 -0.000000012 -0.000000081 -0.000000074 14 6 0.000000157 0.000000232 -0.000000785 15 6 0.000000121 -0.000000224 -0.000000490 16 6 0.000000133 -0.000000452 -0.000000143 17 6 -0.000000028 0.000000311 0.000000074 18 6 0.000000149 -0.000000124 -0.000000326 19 6 0.000000036 -0.000000484 -0.000000182 20 6 -0.000000028 0.000000312 0.000000009 21 6 -0.000000114 -0.000000679 0.000000991 22 6 0.000000153 -0.000000602 -0.000000504 23 6 0.000000096 -0.000000077 -0.000000064 24 6 0.000000042 0.000000140 -0.000000299 25 6 -0.000000315 -0.000000104 0.000001377 26 6 0.000000116 0.000000006 -0.000000350 27 6 0.000000012 0.000000582 -0.000000144 28 6 0.000000013 0.000000286 -0.000000304 29 6 0.000000005 0.000000831 0.000000039 30 6 -0.000000031 0.000000702 -0.000000095 31 6 -0.000000220 0.000000925 0.000000088 32 1 0.000000203 -0.000000455 -0.000000584 33 1 -0.000000066 -0.000000389 0.000000379 34 1 0.000000006 -0.000000769 0.000000222 35 1 0.000000106 0.000000549 -0.000000664 36 1 0.000000165 0.000000307 -0.000000805 37 1 0.000000244 0.000000162 -0.000001109 38 1 -0.000000123 0.000000378 0.000000453 39 1 -0.000000084 0.000000609 0.000000135 40 1 0.000000139 -0.000000789 -0.000000244 41 1 -0.000000078 0.000000610 0.000000077 42 1 -0.000000133 -0.000001003 0.000000909 43 1 0.000000211 -0.000000808 -0.000000541 44 1 -0.000000397 0.000000167 0.000001605 45 1 0.000000133 -0.000000339 -0.000000415 46 1 -0.000000040 0.000000679 -0.000000091 47 1 0.000000030 0.000000146 -0.000000261 48 1 -0.000000137 0.000001161 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001605 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000023 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 18 103 DE= 7.73D-12 DEPred=-1.30D-12 R=-5.94D+00 Trust test=-5.94D+00 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00106 0.00240 0.00308 0.00468 0.00573 Eigenvalues --- 0.00707 0.00960 0.01213 0.01421 0.01455 Eigenvalues --- 0.01748 0.01835 0.01929 0.02001 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02189 0.02196 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02382 Eigenvalues --- 0.02444 0.02653 0.02722 0.02888 0.03817 Eigenvalues --- 0.04745 0.04875 0.05196 0.05530 0.05605 Eigenvalues --- 0.05626 0.05823 0.05941 0.06409 0.07176 Eigenvalues --- 0.07812 0.08086 0.08311 0.09424 0.12276 Eigenvalues --- 0.13919 0.15159 0.15262 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16009 0.16010 0.16014 Eigenvalues --- 0.16019 0.16103 0.16116 0.16449 0.17404 Eigenvalues --- 0.18077 0.18697 0.19917 0.20799 0.21968 Eigenvalues --- 0.22435 0.22745 0.23069 0.23973 0.24101 Eigenvalues --- 0.24149 0.24481 0.24841 0.24916 0.25029 Eigenvalues --- 0.25151 0.25719 0.25764 0.26109 0.26525 Eigenvalues --- 0.27081 0.27356 0.28205 0.29166 0.30786 Eigenvalues --- 0.31770 0.31990 0.33181 0.34205 0.34434 Eigenvalues --- 0.34541 0.34658 0.34715 0.34845 0.35207 Eigenvalues --- 0.35297 0.35438 0.35503 0.35538 0.35571 Eigenvalues --- 0.35648 0.35711 0.35749 0.36010 0.36136 Eigenvalues --- 0.36186 0.40332 0.40979 0.41733 0.41996 Eigenvalues --- 0.42496 0.42970 0.44018 0.44653 0.45484 Eigenvalues --- 0.45723 0.46167 0.46699 0.46987 0.47131 Eigenvalues --- 0.47255 0.48007 0.49317 0.49506 0.51053 Eigenvalues --- 0.51496 0.53011 0.53591 0.54838 0.59475 Eigenvalues --- 0.62500 0.64037 1.25517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.08462649D-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= 1.05664681D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 -0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 0.00001 0.00001 3.13392 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 -0.00000 0.00000 0.00000 0.00000 -0.70597 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 -0.00000 0.00000 0.00000 0.00000 -0.99644 D11 1.09108 0.00000 0.00000 0.00000 0.00000 1.09108 D12 -3.13304 -0.00000 0.00000 0.00000 0.00000 -3.13304 D13 2.11698 0.00000 0.00000 0.00000 0.00000 2.11698 D14 -2.07868 0.00000 0.00000 0.00000 0.00000 -2.07868 D15 -0.01962 0.00000 0.00000 0.00000 0.00000 -0.01961 D16 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D17 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D18 -3.12030 0.00000 0.00000 -0.00000 -0.00000 -3.12030 D19 0.02749 -0.00000 0.00000 -0.00000 -0.00000 0.02749 D20 -0.00675 -0.00000 0.00000 -0.00000 -0.00000 -0.00676 D21 -3.11495 -0.00000 0.00000 -0.00000 -0.00000 -3.11495 D22 0.00372 0.00000 0.00000 0.00000 0.00000 0.00373 D23 -3.13380 0.00000 0.00000 -0.00000 -0.00000 -3.13380 D24 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D25 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D26 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D27 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D28 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D29 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D30 -0.90671 -0.00000 0.00000 0.00000 0.00000 -0.90671 D31 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D32 -2.97089 -0.00000 0.00000 0.00000 0.00000 -2.97088 D33 -2.97440 -0.00000 0.00000 0.00000 0.00000 -2.97440 D34 -0.80319 0.00000 0.00000 0.00000 0.00000 -0.80319 D35 1.24461 -0.00000 0.00000 0.00000 0.00000 1.24461 D36 1.18753 -0.00000 0.00000 0.00000 0.00000 1.18753 D37 -2.92445 0.00000 0.00000 0.00000 0.00000 -2.92445 D38 -0.87665 -0.00000 0.00000 0.00000 0.00000 -0.87665 D39 1.15717 0.00000 0.00000 -0.00000 -0.00000 1.15717 D40 -0.92873 -0.00000 0.00000 -0.00000 -0.00000 -0.92874 D41 -3.02844 -0.00000 0.00000 -0.00000 -0.00000 -3.02844 D42 -3.07933 -0.00000 0.00000 -0.00000 -0.00000 -3.07933 D43 1.11795 -0.00000 0.00000 -0.00000 -0.00000 1.11795 D44 -0.98175 -0.00000 0.00000 -0.00000 -0.00000 -0.98175 D45 -0.97061 0.00000 0.00000 -0.00000 -0.00000 -0.97061 D46 -3.05652 0.00000 0.00000 -0.00000 -0.00000 -3.05652 D47 1.12697 0.00000 0.00000 -0.00000 -0.00000 1.12697 D48 -3.09135 -0.00000 0.00000 -0.00000 -0.00000 -3.09135 D49 0.05740 -0.00000 0.00000 -0.00000 -0.00000 0.05740 D50 1.13564 -0.00000 0.00000 -0.00000 -0.00000 1.13564 D51 -1.99880 -0.00000 0.00000 -0.00000 -0.00000 -1.99880 D52 -0.97974 0.00000 0.00000 -0.00000 -0.00000 -0.97974 D53 2.16900 0.00000 0.00000 -0.00000 -0.00000 2.16900 D54 1.12591 -0.00000 0.00000 0.00000 0.00000 1.12591 D55 -0.97779 -0.00000 0.00000 0.00000 0.00000 -0.97778 D56 -3.06642 -0.00000 0.00000 0.00000 0.00000 -3.06642 D57 -1.07871 0.00000 0.00000 -0.00000 -0.00000 -1.07871 D58 3.10078 0.00000 0.00000 0.00000 0.00000 3.10078 D59 1.01215 0.00000 0.00000 0.00000 0.00000 1.01215 D60 -3.12149 0.00000 0.00000 0.00000 0.00000 -3.12148 D61 1.05801 0.00000 0.00000 0.00000 0.00000 1.05801 D62 -1.03062 0.00000 0.00000 0.00000 0.00000 -1.03062 D63 1.96625 -0.00000 0.00000 0.00000 0.00000 1.96626 D64 -1.21101 -0.00000 0.00000 0.00000 0.00000 -1.21101 D65 -2.13186 -0.00000 0.00000 0.00000 0.00000 -2.13185 D66 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0.00000 0.00000 0.00000 -0.00825 D85 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D86 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13631 D87 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D88 0.00085 -0.00000 0.00000 -0.00001 -0.00001 0.00084 D89 -3.05551 -0.00000 0.00000 -0.00007 -0.00007 -3.05558 D90 0.08706 -0.00000 0.00000 -0.00007 -0.00007 0.08699 D91 0.09070 -0.00000 0.00000 -0.00007 -0.00007 0.09062 D92 -3.04992 -0.00000 0.00000 -0.00007 -0.00007 -3.04999 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 -0.00001 -0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13735 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.216501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801169 2.573656 2 9 0 -3.571806 -1.088438 1.762073 3 9 0 -7.055759 -1.114341 -1.388143 4 8 0 -0.881494 0.248945 -1.298833 5 7 0 -2.097693 2.061155 0.693437 6 7 0 1.545450 -1.031313 0.247027 7 7 0 -1.780919 2.763223 -0.430084 8 7 0 -3.429264 3.811261 0.714044 9 7 0 8.644191 1.043174 -1.642077 10 6 0 -1.567085 -0.226786 -0.158143 11 6 0 -0.895876 -1.588493 0.252265 12 6 0 -1.417771 0.807709 0.993752 13 6 0 -3.056457 -0.467851 -0.479200 14 6 0 -0.813847 -2.555115 -0.943467 15 6 0 0.473756 -1.417746 0.869456 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549061 -0.283552 -1.777165 18 6 0 2.657253 -1.002425 1.071292 19 6 0 -5.327665 -1.107728 0.209040 20 6 0 -4.888882 -0.495658 -2.100923 21 6 0 -3.082331 2.703238 1.354411 22 6 0 2.414600 -1.387457 2.368529 23 6 0 -5.757333 -0.904307 -1.097018 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610166 3.797929 -0.369587 26 6 0 5.138480 -0.616759 1.258721 27 6 0 4.007949 -0.103781 -0.816676 28 6 0 6.344628 -0.202472 0.711616 29 6 0 5.210088 0.312361 -1.373812 30 6 0 6.390328 0.267280 -0.612926 31 6 0 7.633469 0.695270 -1.181392 32 1 0 -1.542249 -2.027673 1.017388 33 1 0 -0.355611 1.018403 1.134292 34 1 0 -1.835893 0.425647 1.924258 35 1 0 -0.157224 -2.147931 -1.712967 36 1 0 -1.803882 -2.721139 -1.375121 37 1 0 -0.415030 -3.519413 -0.617088 38 1 0 -1.049492 1.210162 -1.366279 39 1 0 -2.849506 0.027242 -2.543516 40 1 0 -6.008121 -1.427821 0.988359 41 1 0 -5.258942 -0.349796 -3.109117 42 1 0 -3.501915 2.336893 2.280682 43 1 0 3.102666 -1.446937 3.198611 44 1 0 -2.616096 4.564916 -1.131389 45 1 0 5.127359 -0.983260 2.279644 46 1 0 3.094404 -0.070077 -1.398082 47 1 0 7.254698 -0.241837 1.300163 48 1 0 5.242823 0.673938 -2.395852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782200 4.697069 0.000000 4 O 4.676227 4.289000 6.323612 0.000000 5 N 5.154892 3.637984 6.244932 2.955061 0.000000 6 N 2.575968 5.337128 8.755653 3.149413 4.799492 7 N 6.022563 4.779971 6.616443 2.808075 1.362184 8 N 7.241519 5.012558 6.467783 4.820051 2.199176 9 N 9.388879 12.859339 15.849536 9.564899 11.039881 10 C 3.913958 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742965 2.970784 6.415186 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923026 4.132483 6.421451 2.827298 5.063365 15 C 1.768805 4.155933 7.866537 3.052219 4.329674 16 C 5.260096 1.363208 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624705 2.761931 3.702431 18 C 2.554503 6.267835 10.020177 4.439161 5.669021 19 C 6.559977 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039662 3.844813 6.154969 4.231660 1.348581 22 C 1.725638 6.024471 10.191903 5.195343 5.921118 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643278 11.181130 5.223401 6.599253 25 C 7.163520 5.417131 6.703070 4.055502 2.099770 26 C 4.730119 8.737559 12.488113 6.597774 7.736470 27 C 4.997737 8.066733 11.124453 4.925804 6.651786 28 C 6.107512 10.011197 13.594516 7.514155 8.740544 29 C 6.318624 9.429617 12.348550 6.092374 7.793296 30 C 6.798877 10.330668 13.539095 7.304122 8.773315 31 C 8.227313 11.721936 14.801718 8.527461 10.003806 32 H 2.781432 2.357078 6.084369 3.314283 4.139079 33 H 3.353851 3.895741 7.470158 2.605516 2.077627 34 H 3.475207 2.309146 6.371073 3.366068 2.063575 35 H 4.395666 4.985759 6.983094 2.537930 5.222318 36 H 4.792825 3.953890 5.492193 3.110951 5.218773 37 H 3.807220 4.640612 7.104800 3.857835 5.974242 38 H 5.276001 4.629494 6.440422 0.978115 2.462792 39 H 6.519096 4.506057 4.508953 2.339115 3.896138 40 H 6.953442 2.578651 2.616023 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774690 5.501418 42 H 5.941741 3.465074 6.164504 4.902965 2.137105 43 H 2.458085 6.836720 11.150899 6.243121 6.754727 44 H 8.099244 6.422299 7.213217 4.654513 3.141266 45 H 4.460954 8.715183 12.723923 7.101418 7.999117 46 H 4.925316 7.447281 10.203745 3.989911 5.989530 47 H 6.807331 10.869373 14.586892 8.555306 9.650859 48 H 7.140771 9.904140 12.468702 6.236291 8.084011 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958189 2.263725 0.000000 9 N 7.633108 10.635339 12.608803 0.000000 10 C 3.240262 3.009955 4.531472 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566550 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474082 4.457983 11.854984 1.542537 14 C 3.050497 5.429872 7.079441 10.143482 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733543 12.950510 2.585603 17 C 5.532679 3.771444 4.794576 12.265963 2.559821 18 C 1.384325 6.010957 7.768197 6.884059 4.467456 19 C 6.873644 5.288870 5.296735 14.257131 3.879800 20 C 6.870256 4.803275 5.348278 13.628009 3.857593 21 C 6.048928 2.209455 1.325951 12.216631 3.628888 22 C 2.320136 6.531673 7.994668 7.797483 4.856443 23 C 7.426521 5.450454 5.562053 14.542822 4.347264 24 C 2.461847 6.697403 8.586072 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656263 4.163058 26 C 3.755696 7.883808 9.659724 4.843554 6.864706 27 C 2.838253 6.471489 8.542996 4.846807 5.615140 28 C 4.892334 8.724869 10.565936 3.518450 7.959414 29 C 4.226364 7.468034 9.551954 3.521238 6.906417 30 C 5.089077 8.545902 10.523546 2.596356 7.985696 31 C 6.487330 9.668071 11.648439 1.163970 9.303086 32 H 3.334678 5.010472 6.143777 10.966605 2.150741 33 H 2.933020 2.742840 4.174207 9.418348 2.165306 34 H 4.045901 3.318163 3.932661 11.087482 2.198709 35 H 2.826218 5.329316 7.218628 9.362323 2.845344 36 H 4.087163 5.565236 7.048313 11.108716 2.785481 37 H 3.283416 6.432118 8.037182 10.194964 3.518417 38 H 3.789549 1.955364 4.093503 9.699043 1.947386 39 H 5.312561 3.618572 5.026590 11.573668 2.720136 40 H 7.600212 6.119318 5.845830 15.090237 4.741282 41 H 7.617605 5.381891 5.939585 14.049544 4.727916 42 H 6.399723 3.239110 2.152532 12.829250 4.032851 43 H 3.362963 7.398803 8.745732 7.767974 5.879043 44 H 7.108887 2.106050 2.152872 11.809214 5.000804 45 H 4.118727 8.312825 9.932488 5.643974 7.164540 46 H 2.455528 5.721310 7.879346 5.665598 4.826126 47 H 5.859000 9.678146 11.441947 3.498388 8.941517 48 H 4.854200 7.586983 9.732385 3.503402 7.224506 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098631 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856927 4.507791 17 C 3.586202 3.662134 1.400478 3.651909 4.947126 18 C 3.693103 4.459644 5.944433 4.303329 2.231791 19 C 4.457999 4.424018 2.457947 4.878294 5.847114 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663141 6.170619 5.464746 22 C 3.934239 4.625563 6.236000 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214096 6.554167 24 C 4.957894 5.563960 7.076570 5.360070 3.595842 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194407 6.714444 8.378517 6.636042 4.748975 27 C 5.233976 5.791969 7.081827 5.410622 4.130383 28 C 7.386268 7.832937 9.479919 7.714790 5.997411 29 C 6.598498 7.055441 8.351337 6.685463 5.518910 30 C 7.568435 7.989987 9.476288 7.744373 6.327921 31 C 8.945428 9.309610 10.775920 9.054213 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111438 33 H 2.804597 1.091937 3.479493 4.158977 2.587046 34 H 2.781358 1.089330 2.839846 4.260676 3.137703 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729272 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771563 39 H 3.774078 3.895030 2.132920 3.656861 4.977996 40 H 5.167465 5.105774 3.433306 5.655371 6.482975 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129773 2.887603 3.960047 6.446130 5.647551 43 H 4.968836 5.511732 7.240145 5.807232 3.512404 44 H 6.537438 4.479822 5.093919 7.346990 7.024444 45 H 6.384037 6.906505 8.651688 6.939532 4.881949 46 H 4.577289 5.181805 6.231827 4.653657 3.718298 47 H 8.327270 8.741118 10.465998 8.688299 6.895610 48 H 7.057956 7.474679 8.593909 7.015658 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352645 6.837757 4.569120 5.043401 22 C 6.691860 7.346471 1.374757 8.042655 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844909 1.474388 9.298040 9.216261 25 C 4.952645 4.418290 7.270848 5.637826 5.159938 26 C 9.160847 9.208746 2.518006 10.530103 10.575910 27 C 8.135047 7.619925 2.489249 9.445300 8.997581 28 C 10.354917 10.202239 3.790254 11.718126 11.583958 29 C 9.456148 8.788657 3.771493 10.750177 10.157302 30 C 10.496200 10.022490 4.287725 11.826987 11.402490 31 C 11.842531 11.241086 5.720094 13.159601 12.612420 32 H 2.750736 3.857302 4.323177 3.978580 4.823991 33 H 4.149828 4.513290 3.628370 5.486150 5.771442 34 H 2.902042 4.139859 4.791170 4.181588 5.135331 35 H 4.588930 3.870993 4.121355 5.613341 5.026838 36 H 3.402007 3.024751 5.370349 4.186849 3.872567 37 H 4.571192 4.651744 4.315644 5.534681 5.600019 38 H 4.050796 2.940723 4.957544 5.114392 4.265026 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721618 4.830639 7.109784 4.414802 5.398656 43 H 7.612515 8.387925 2.218439 8.951149 9.636122 44 H 5.844301 4.979467 7.978427 6.428705 5.631604 45 H 9.289279 9.603517 2.749892 10.658818 10.943135 46 H 7.369397 6.657695 2.675478 8.636597 8.025458 47 H 11.288140 11.233560 4.665551 12.659232 12.613419 48 H 9.790300 8.865482 4.638583 11.031546 10.203254 21 22 23 24 25 21 C 0.000000 22 C 6.926649 0.000000 23 C 5.116593 8.889541 0.000000 24 C 7.804301 2.546450 9.844818 0.000000 25 C 2.096058 7.722291 5.704808 7.931753 0.000000 26 C 8.866413 3.040588 11.151275 1.406466 9.065450 27 C 7.928748 3.785778 9.802049 1.406135 7.695628 28 C 9.885540 4.426587 12.256475 2.431518 9.867145 29 C 9.051172 4.970840 11.038171 2.431243 8.620559 30 C 9.976752 5.237714 12.213624 2.813532 9.671276 31 C 11.193329 6.646525 13.486265 4.245917 10.733945 32 H 4.986678 4.229907 4.847638 5.704626 6.082910 33 H 3.212806 3.871120 6.152573 4.633054 3.882066 34 H 2.658148 4.642350 5.125873 6.040108 4.151326 35 H 6.441964 4.883770 5.769507 4.927688 6.570757 36 H 6.205533 5.795620 4.359815 6.424049 6.645257 37 H 7.051432 4.633137 5.967354 5.385289 7.643519 38 H 3.709968 5.718071 5.167905 5.629197 3.182081 39 H 4.733814 7.337600 3.378697 7.476991 4.359052 40 H 5.075420 8.535146 2.164661 10.006481 6.379543 41 H 5.829385 9.484966 2.145790 9.896386 5.632465 42 H 1.080850 6.991684 5.196263 8.194211 3.154959 43 H 7.673280 1.079819 9.861362 2.953571 8.536809 44 H 3.140449 8.543305 6.307214 8.497090 1.081039 45 H 9.046841 2.744146 11.396692 2.166607 9.473515 46 H 7.308868 4.047837 8.896057 2.148702 6.968601 47 H 10.748515 5.087278 13.247576 3.414328 10.789964 48 H 9.353647 5.911643 11.188442 3.414062 8.691059 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832354 6.153849 8.101092 7.535758 8.417275 33 H 5.733609 4.909809 6.823664 6.145412 7.008898 34 H 7.083180 6.476380 8.293730 7.780485 8.610058 35 H 6.262580 4.725521 7.206767 5.914060 7.064968 36 H 7.717638 6.398422 8.780454 7.641852 8.755379 37 H 6.541066 5.591880 7.645948 6.848144 7.787937 38 H 6.965577 5.254162 7.809365 6.323641 7.537074 39 H 8.870156 7.072753 9.756062 8.149022 9.442422 40 H 11.179339 10.263181 12.416459 11.595529 12.615824 41 H 11.280766 9.549402 12.217305 10.632513 11.929679 42 H 9.188302 8.482251 10.289060 9.661939 10.512504 43 H 2.932049 4.329681 4.271318 5.333237 5.317432 44 H 9.627868 8.110102 10.315970 8.910227 9.992705 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324194 3.271140 0.000000 34 H 9.969282 2.631999 1.779506 0.000000 35 H 8.310311 3.063919 4.262852 4.761369 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102765 2.483430 4.864426 4.903141 1.774367 38 H 8.700178 4.050710 2.602132 3.472970 3.491865 39 H 10.592187 4.314121 4.552821 4.598602 3.559434 40 H 13.975275 4.506071 6.160858 4.660336 6.484498 41 H 13.077559 5.801476 6.627302 6.136239 5.586596 42 H 11.776148 4.948297 3.598869 2.560377 6.873852 43 H 6.655949 5.164322 4.722181 5.433223 5.936487 44 H 10.955832 7.016596 4.777118 5.203772 7.172628 45 H 4.590950 6.867879 5.948230 7.113241 6.724895 46 H 4.608234 5.582583 4.415916 5.965863 3.871656 47 H 2.679506 8.980838 7.715732 9.136404 8.224885 48 H 2.681522 8.061396 6.627445 8.296579 6.131050 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830394 0.000000 39 H 3.164186 4.713445 2.454636 0.000000 40 H 4.993429 6.183436 6.090260 4.956631 0.000000 41 H 4.535135 6.302394 4.815644 2.503486 4.302640 42 H 6.467759 7.226497 4.536984 5.388229 4.703641 43 H 6.827652 5.588283 6.718542 8.400809 9.375074 44 H 7.335237 8.394378 3.709960 4.758053 7.205002 45 H 8.026184 6.748422 7.500489 9.376266 11.218911 46 H 5.569728 4.982369 4.337268 6.054054 9.507604 47 H 9.765344 8.558217 8.841819 10.813936 13.319389 48 H 7.888250 7.263573 6.398498 8.119471 11.935409 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531270 7.666842 0.000000 44 H 5.920341 4.170250 9.359248 0.000000 45 H 11.718160 9.245961 2.271317 10.118226 0.000000 46 H 8.531370 7.927057 4.798479 7.359626 4.300288 47 H 13.268179 11.104773 4.721836 11.244994 2.456555 48 H 10.575625 10.055140 6.354243 8.860089 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564623206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3318 2890. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000214 -0.000000749 -0.000000545 2 9 0.000000141 -0.000000858 -0.000000183 3 9 -0.000000004 -0.000000098 -0.000000134 4 8 -0.000000075 0.000000386 0.000000170 5 7 -0.000000102 -0.000000335 0.000000772 6 7 0.000000067 0.000000013 -0.000000307 7 7 -0.000000313 -0.000000061 0.000000991 8 7 -0.000000279 -0.000000487 0.000001319 9 7 -0.000000168 0.000001198 0.000000127 10 6 -0.000000027 -0.000000071 0.000000038 11 6 0.000000178 -0.000000180 -0.000000512 12 6 -0.000000041 -0.000000404 0.000000287 13 6 0.000000012 -0.000000084 -0.000000005 14 6 0.000000130 0.000000291 -0.000000751 15 6 0.000000104 -0.000000239 -0.000000492 16 6 0.000000141 -0.000000438 -0.000000195 17 6 -0.000000038 0.000000309 0.000000046 18 6 0.000000182 -0.000000136 -0.000000338 19 6 -0.000000014 -0.000000485 -0.000000233 20 6 -0.000000033 0.000000307 0.000000007 21 6 -0.000000159 -0.000000741 0.000000992 22 6 0.000000147 -0.000000579 -0.000000552 23 6 0.000000099 -0.000000088 -0.000000022 24 6 0.000000009 0.000000125 -0.000000320 25 6 -0.000000244 -0.000000052 0.000001361 26 6 0.000000036 -0.000000014 -0.000000360 27 6 -0.000000033 0.000000564 -0.000000032 28 6 0.000000018 0.000000245 -0.000000245 29 6 -0.000000120 0.000000857 -0.000000015 30 6 -0.000000069 0.000000675 -0.000000035 31 6 0.000000031 0.000001008 -0.000000032 32 1 0.000000176 -0.000000482 -0.000000573 33 1 -0.000000061 -0.000000390 0.000000370 34 1 0.000000015 -0.000000774 0.000000238 35 1 0.000000113 0.000000543 -0.000000666 36 1 0.000000152 0.000000306 -0.000000816 37 1 0.000000258 0.000000156 -0.000001111 38 1 -0.000000120 0.000000345 0.000000474 39 1 -0.000000095 0.000000604 0.000000124 40 1 0.000000146 -0.000000784 -0.000000247 41 1 -0.000000068 0.000000607 0.000000082 42 1 -0.000000142 -0.000001024 0.000000932 43 1 0.000000207 -0.000000795 -0.000000534 44 1 -0.000000405 0.000000171 0.000001606 45 1 0.000000136 -0.000000391 -0.000000424 46 1 -0.000000047 0.000000709 -0.000000086 47 1 0.000000065 0.000000120 -0.000000264 48 1 -0.000000122 0.000001201 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001606 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000030 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 18 104 DE= -4.68D-11 DEPred=-1.22D-11 R= 3.85D+00 Trust test= 3.85D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00118 0.00241 0.00299 0.00460 0.00575 Eigenvalues --- 0.00707 0.00960 0.01221 0.01422 0.01452 Eigenvalues --- 0.01749 0.01834 0.01931 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02126 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02189 0.02195 Eigenvalues --- 0.02204 0.02228 0.02233 0.02259 0.02386 Eigenvalues --- 0.02444 0.02657 0.02739 0.02887 0.03816 Eigenvalues --- 0.04736 0.04875 0.05195 0.05530 0.05607 Eigenvalues --- 0.05624 0.05826 0.05942 0.06406 0.07195 Eigenvalues --- 0.07810 0.08083 0.08296 0.09426 0.12257 Eigenvalues --- 0.13985 0.15198 0.15252 0.15951 0.15995 Eigenvalues --- 0.16001 0.16006 0.16009 0.16011 0.16014 Eigenvalues --- 0.16019 0.16107 0.16114 0.16440 0.17405 Eigenvalues --- 0.18060 0.18717 0.20104 0.21013 0.21969 Eigenvalues --- 0.22439 0.22751 0.23057 0.23984 0.24090 Eigenvalues --- 0.24167 0.24478 0.24852 0.24928 0.25040 Eigenvalues --- 0.25151 0.25723 0.25763 0.26149 0.26510 Eigenvalues --- 0.27025 0.27363 0.28218 0.29156 0.30778 Eigenvalues --- 0.31757 0.31979 0.33310 0.34226 0.34435 Eigenvalues --- 0.34539 0.34656 0.34717 0.34852 0.35207 Eigenvalues --- 0.35297 0.35437 0.35505 0.35538 0.35575 Eigenvalues --- 0.35650 0.35706 0.35747 0.36017 0.36157 Eigenvalues --- 0.36193 0.40381 0.40972 0.41760 0.41992 Eigenvalues --- 0.42489 0.42966 0.44043 0.44634 0.45464 Eigenvalues --- 0.45721 0.46159 0.46662 0.46994 0.47140 Eigenvalues --- 0.47240 0.47973 0.49190 0.49511 0.51001 Eigenvalues --- 0.51490 0.52961 0.53612 0.54825 0.59486 Eigenvalues --- 0.62416 0.64106 1.25517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.73585739D-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: 0.44810 0.55190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 -0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 -0.00000 0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 -0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 -0.00000 0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 -0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 0.00000 2.64652 R26 2.06065 0.00000 -0.00000 0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 -0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 -0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 -0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 -0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 -0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 0.00000 0.00000 -0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 -0.00000 0.00000 2.70682 A1 1.55581 -0.00000 -0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 -0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 -0.00000 0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 -0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 -0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 -0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 -0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 -0.00000 -0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 -0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 -0.00000 -0.00000 0.00000 0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 -0.00000 0.00000 1.87042 A21 1.95483 -0.00000 -0.00000 0.00000 -0.00000 1.95483 A22 1.89063 0.00000 -0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 0.00000 0.00000 -0.00000 0.00000 1.87405 A24 1.89339 0.00000 -0.00000 0.00000 0.00000 1.89339 A25 1.94172 0.00000 0.00000 -0.00000 0.00000 1.94172 A26 1.90827 -0.00000 -0.00000 0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 -0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 -0.00000 0.00000 -0.00000 2.02741 A30 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 0.00000 1.90027 A34 1.89688 -0.00000 -0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 0.00000 2.10745 A38 2.19657 -0.00000 -0.00000 0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 -0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 -0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 -0.00000 0.00000 2.05591 A44 2.09423 -0.00000 -0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 0.00000 2.07456 A47 2.21070 0.00000 -0.00000 0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 -0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 0.00000 2.06879 A52 2.12176 -0.00000 -0.00000 0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 0.00000 2.09263 A54 1.93071 -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 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.242978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801154 2.573664 2 9 0 -3.571808 -1.088435 1.762075 3 9 0 -7.055757 -1.114350 -1.388146 4 8 0 -0.881493 0.248942 -1.298832 5 7 0 -2.097695 2.061157 0.693431 6 7 0 1.545450 -1.031312 0.247030 7 7 0 -1.780920 2.763222 -0.430091 8 7 0 -3.429268 3.811262 0.714029 9 7 0 8.644191 1.043175 -1.642078 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588491 0.252272 12 6 0 -1.417774 0.807713 0.993751 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813846 -2.555117 -0.943457 15 6 0 0.473756 -1.417741 0.869462 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549059 -0.283558 -1.777165 18 6 0 2.657254 -1.002422 1.071295 19 6 0 -5.327665 -1.107730 0.209040 20 6 0 -4.888880 -0.495667 -2.100924 21 6 0 -3.082336 2.703242 1.354400 22 6 0 2.414601 -1.387446 2.368535 23 6 0 -5.757331 -0.904314 -1.097020 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610168 3.797928 -0.369600 26 6 0 5.138489 -0.616800 1.258707 27 6 0 4.007942 -0.103743 -0.816662 28 6 0 6.344636 -0.202513 0.711601 29 6 0 5.210080 0.312400 -1.373798 30 6 0 6.390328 0.267280 -0.612927 31 6 0 7.633469 0.695270 -1.181393 32 1 0 -1.542248 -2.027670 1.017396 33 1 0 -0.355614 1.018408 1.134292 34 1 0 -1.835897 0.425654 1.924257 35 1 0 -0.157223 -2.147934 -1.712959 36 1 0 -1.803881 -2.721143 -1.375111 37 1 0 -0.415028 -3.519414 -0.617076 38 1 0 -1.049491 1.210159 -1.366279 39 1 0 -2.849504 0.027234 -2.543516 40 1 0 -6.008121 -1.427822 0.988359 41 1 0 -5.258939 -0.349808 -3.109119 42 1 0 -3.501922 2.336900 2.280671 43 1 0 3.102667 -1.446918 3.198617 44 1 0 -2.616096 4.564913 -1.131404 45 1 0 5.127373 -0.983335 2.279618 46 1 0 3.094391 -0.070009 -1.398057 47 1 0 7.254712 -0.241910 1.300137 48 1 0 5.242809 0.674007 -2.395828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676224 4.289000 6.323613 0.000000 5 N 5.154890 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337129 8.755653 3.149412 4.799495 7 N 6.022560 4.779972 6.616445 2.808074 1.362184 8 N 7.241517 5.012559 6.467783 4.820050 2.199176 9 N 9.388879 12.859340 15.849535 9.564898 11.039883 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742963 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267837 10.020178 4.439160 5.669025 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039661 3.844814 6.154968 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195341 5.921119 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643280 11.181130 5.223400 6.599257 25 C 7.163518 5.417133 6.703072 4.055501 2.099770 26 C 4.730119 8.737567 12.488115 6.597780 7.736495 27 C 4.997736 8.066728 11.124448 4.925794 6.651765 28 C 6.107512 10.011204 13.594518 7.514160 8.740566 29 C 6.318623 9.429613 12.348546 6.092365 7.793278 30 C 6.798876 10.330670 13.539094 7.304121 8.773318 31 C 8.227312 11.721938 14.801717 8.527460 10.003808 32 H 2.781433 2.357078 6.084370 3.314283 4.139080 33 H 3.353848 3.895741 7.470158 2.605516 2.077626 34 H 3.475207 2.309146 6.371072 3.366068 2.063576 35 H 4.395667 4.985758 6.983092 2.537929 5.222317 36 H 4.792827 3.953888 5.492190 3.110952 5.218773 37 H 3.807223 4.640611 7.104799 3.857835 5.974242 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941741 3.465075 6.164502 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243118 6.754725 44 H 8.099241 6.422300 7.213219 4.654512 3.141266 45 H 4.460954 8.715196 12.723927 7.101428 7.999159 46 H 4.925315 7.447270 10.203737 3.989891 5.989487 47 H 6.807331 10.869385 14.586896 8.555314 9.650893 48 H 7.140770 9.904132 12.468695 6.236277 8.083979 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635338 12.608804 0.000000 10 C 3.240263 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566553 2.446062 3.625694 10.404142 1.555421 13 C 4.692807 3.474083 4.457983 11.854984 1.542537 14 C 3.050495 5.429871 7.079440 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733543 12.950510 2.585603 17 C 5.532678 3.771444 4.794575 12.265961 2.559821 18 C 1.384325 6.010958 7.768200 6.884059 4.467456 19 C 6.873645 5.288871 5.296736 14.257131 3.879799 20 C 6.870255 4.803275 5.348277 13.628007 3.857593 21 C 6.048931 2.209455 1.325951 12.216634 3.628888 22 C 2.320137 6.531672 7.994670 7.797482 4.856443 23 C 7.426521 5.450455 5.562053 14.542821 4.347263 24 C 2.461847 6.697405 8.586077 5.409885 5.568065 25 C 6.400856 1.327376 1.358438 11.656262 4.163058 26 C 3.755694 7.883832 9.659754 4.843554 6.864713 27 C 2.838255 6.471464 8.542972 4.846807 5.615133 28 C 4.892333 8.724890 10.565964 3.518451 7.959420 29 C 4.226365 7.468012 9.551931 3.521238 6.906411 30 C 5.089077 8.545902 10.523548 2.596356 7.985697 31 C 6.487330 9.668071 11.648440 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933024 2.742839 4.174207 9.418351 2.165306 34 H 4.045905 3.318163 3.932662 11.087485 2.198709 35 H 2.826216 5.329315 7.218626 9.362323 2.845344 36 H 4.087161 5.565236 7.048312 11.108715 2.785481 37 H 3.283413 6.432118 8.037182 10.194964 3.518417 38 H 3.789549 1.955363 4.093502 9.699042 1.947386 39 H 5.312560 3.618572 5.026588 11.573666 2.720136 40 H 7.600212 6.119320 5.845831 15.090237 4.741281 41 H 7.617604 5.381892 5.939584 14.049541 4.727916 42 H 6.399728 3.239110 2.152532 12.829254 4.032850 43 H 3.362963 7.398799 8.745730 7.767972 5.879042 44 H 7.108888 2.106050 2.152872 11.809212 5.000804 45 H 4.118724 8.312865 9.932539 5.643974 7.164552 46 H 2.455532 5.721260 7.879296 5.665598 4.826110 47 H 5.858998 9.678179 11.441990 3.498388 8.941527 48 H 4.854202 7.586943 9.732343 3.503401 7.224495 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947125 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625564 6.236000 4.770284 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554167 24 C 4.957893 5.563964 7.076570 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714463 8.378522 6.636030 4.748973 27 C 5.233978 5.791955 7.081821 5.410633 4.130384 28 C 7.386266 7.832954 9.479924 7.714780 5.997410 29 C 6.598499 7.055429 8.351331 6.685472 5.518910 30 C 7.568435 7.989989 9.476288 7.744372 6.327921 31 C 8.945428 9.309613 10.775919 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960046 6.446129 5.647553 43 H 4.968836 5.511731 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384033 6.906537 8.651697 6.939510 4.881946 46 H 4.577292 5.181773 6.231814 4.653680 3.718300 47 H 8.327267 8.741144 10.466006 8.688283 6.895609 48 H 7.057959 7.474656 8.593900 7.015674 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352644 6.837762 4.569120 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844908 1.474387 9.298040 9.216260 25 C 4.952646 4.418290 7.270850 5.637827 5.159939 26 C 9.160854 9.208749 2.518006 10.530108 10.575912 27 C 8.135042 7.619919 2.489249 9.445295 8.997576 28 C 10.354923 10.202241 3.790253 11.718131 11.583960 29 C 9.456144 8.788651 3.771493 10.750173 10.157297 30 C 10.496200 10.022489 4.287725 11.826987 11.402489 31 C 11.842531 11.241084 5.720094 13.159601 12.612418 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791174 4.181588 5.135331 35 H 4.588928 3.870991 4.121353 5.613339 5.026836 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571191 4.651744 4.315641 5.534680 5.600018 38 H 4.050796 2.940724 4.957543 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830637 7.109790 4.414801 5.398654 43 H 7.612516 8.387924 2.218439 8.951151 9.636121 44 H 5.844302 4.979467 7.978428 6.428707 5.631605 45 H 9.289289 9.603523 2.749890 10.658827 10.943139 46 H 7.369386 6.657684 2.675478 8.636588 8.025449 47 H 11.288148 11.233565 4.665551 12.659239 12.613423 48 H 9.790291 8.865473 4.638582 11.031538 10.203246 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804307 2.546449 9.844818 0.000000 25 C 2.096058 7.722291 5.704810 7.931756 0.000000 26 C 8.866442 3.040589 11.151278 1.406466 9.065477 27 C 7.928727 3.785776 9.802044 1.406135 7.695601 28 C 9.885565 4.426587 12.256478 2.431518 9.867169 29 C 9.051153 4.970839 11.038166 2.431243 8.620534 30 C 9.976755 5.237713 12.213623 2.813532 9.671277 31 C 11.193332 6.646524 13.486264 4.245917 10.733945 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871121 6.152573 4.633059 3.882066 34 H 2.658149 4.642353 5.125873 6.040113 4.151326 35 H 6.441963 4.883770 5.769505 4.927686 6.570755 36 H 6.205532 5.795621 4.359813 6.424047 6.645256 37 H 7.051432 4.633137 5.967353 5.385286 7.643518 38 H 3.709967 5.718069 5.167906 5.629196 3.182080 39 H 4.733812 7.337599 3.378697 7.476989 4.359051 40 H 5.075420 8.535148 2.164661 10.006482 6.379545 41 H 5.829383 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991689 5.196261 8.194218 3.154959 43 H 7.673280 1.079819 9.861363 2.953570 8.536806 44 H 3.140449 8.543304 6.307216 8.497092 1.081039 45 H 9.046889 2.744148 11.396698 2.166607 9.473562 46 H 7.308824 4.047835 8.896049 2.148702 6.968547 47 H 10.748555 5.087279 13.247581 3.414328 10.790003 48 H 9.353612 5.911641 11.188435 3.414062 8.691014 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733633 4.909793 6.823684 6.145398 7.008901 34 H 7.083200 6.476369 8.293748 7.780475 8.610062 35 H 6.262566 4.725533 7.206756 5.914070 7.064966 36 H 7.717626 6.398432 8.780444 7.641861 8.755378 37 H 6.541046 5.591896 7.645932 6.848158 7.787935 38 H 6.965588 5.254145 7.809375 6.323627 7.537072 39 H 8.870158 7.072747 9.756064 8.149016 9.442419 40 H 11.179345 10.263177 12.416464 11.595525 12.615824 41 H 11.280766 9.549397 12.217305 10.632508 11.929676 42 H 9.188332 8.482233 10.289087 9.661922 10.512509 43 H 2.932050 4.329678 4.271318 5.333233 5.317430 44 H 9.627895 8.110073 10.315994 8.910200 9.992704 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969285 2.632000 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102764 2.483430 4.864426 4.903142 1.774367 38 H 8.700177 4.050710 2.602132 3.472969 3.491864 39 H 10.592184 4.314122 4.552821 4.598602 3.559433 40 H 13.975275 4.506071 6.160858 4.660336 6.484496 41 H 13.077557 5.801477 6.627302 6.136239 5.586593 42 H 11.776153 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722179 5.433225 5.936488 44 H 10.955830 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867874 5.948268 7.113274 6.724873 46 H 4.608234 5.582587 4.415878 5.965836 3.871683 47 H 2.679506 8.980835 7.715761 9.136429 8.224868 48 H 2.681522 8.061399 6.627420 8.296559 6.131069 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302392 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703640 43 H 6.827653 5.588285 6.718538 8.400807 9.375077 44 H 7.335236 8.394377 3.709959 4.758053 7.205005 45 H 8.026164 6.748388 7.500509 9.376270 11.218919 46 H 5.569749 4.982404 4.337234 6.054042 9.507595 47 H 9.765329 8.558192 8.841836 10.813939 13.319397 48 H 7.888266 7.263598 6.398473 8.119461 11.935402 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666844 0.000000 44 H 5.920342 4.170250 9.359243 0.000000 45 H 11.718162 9.246010 2.271323 10.118273 0.000000 46 H 8.531362 7.927017 4.798475 7.359570 4.300288 47 H 13.268181 11.104814 4.721838 11.245034 2.456555 48 H 10.575617 10.055107 6.354239 8.860040 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565091678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1644 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2408 727. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000182 -0.000000803 -0.000000539 2 9 0.000000129 -0.000000849 -0.000000222 3 9 0.000000060 -0.000000087 -0.000000114 4 8 -0.000000039 0.000000312 0.000000133 5 7 -0.000000216 -0.000000450 0.000000932 6 7 0.000000052 0.000000015 -0.000000325 7 7 -0.000000117 0.000000067 0.000000780 8 7 -0.000000151 -0.000000676 0.000001386 9 7 -0.000000218 0.000001171 0.000000150 10 6 0.000000021 -0.000000087 -0.000000030 11 6 0.000000136 -0.000000174 -0.000000467 12 6 -0.000000017 -0.000000512 0.000000324 13 6 0.000000033 -0.000000064 -0.000000004 14 6 0.000000167 0.000000257 -0.000000777 15 6 0.000000218 -0.000000204 -0.000000490 16 6 0.000000043 -0.000000480 -0.000000082 17 6 -0.000000066 0.000000310 -0.000000003 18 6 0.000000018 -0.000000136 -0.000000466 19 6 0.000000087 -0.000000476 -0.000000178 20 6 -0.000000043 0.000000306 0.000000021 21 6 -0.000000319 -0.000000477 0.000000990 22 6 0.000000188 -0.000000590 -0.000000461 23 6 0.000000011 -0.000000089 -0.000000098 24 6 0.000000083 0.000000130 -0.000000228 25 6 -0.000000451 0.000000003 0.000001451 26 6 0.000000059 -0.000000016 -0.000000312 27 6 -0.000000075 0.000000557 -0.000000122 28 6 -0.000000005 0.000000220 -0.000000115 29 6 -0.000000146 0.000000847 -0.000000088 30 6 -0.000000098 0.000000669 -0.000000038 31 6 0.000000171 0.000001067 -0.000000095 32 1 0.000000165 -0.000000457 -0.000000576 33 1 -0.000000012 -0.000000384 0.000000375 34 1 0.000000004 -0.000000773 0.000000243 35 1 0.000000104 0.000000544 -0.000000659 36 1 0.000000153 0.000000308 -0.000000804 37 1 0.000000243 0.000000174 -0.000001104 38 1 -0.000000159 0.000000396 0.000000468 39 1 -0.000000072 0.000000615 0.000000116 40 1 0.000000135 -0.000000785 -0.000000257 41 1 -0.000000071 0.000000610 0.000000076 42 1 -0.000000082 -0.000001018 0.000000856 43 1 0.000000211 -0.000000809 -0.000000513 44 1 -0.000000372 0.000000136 0.000001603 45 1 0.000000136 -0.000000335 -0.000000449 46 1 -0.000000046 0.000000681 -0.000000092 47 1 0.000000080 0.000000151 -0.000000255 48 1 -0.000000117 0.000001185 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001603 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000035 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 18 105 DE= 5.96D-11 DEPred=-1.24D-11 R=-4.79D+00 Trust test=-4.79D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00108 0.00240 0.00314 0.00472 0.00565 Eigenvalues --- 0.00712 0.00961 0.01214 0.01420 0.01456 Eigenvalues --- 0.01748 0.01836 0.01928 0.02001 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02659 0.02716 0.02897 0.03815 Eigenvalues --- 0.04738 0.04874 0.05198 0.05530 0.05603 Eigenvalues --- 0.05627 0.05819 0.05930 0.06409 0.07178 Eigenvalues --- 0.07805 0.08087 0.08309 0.09424 0.12271 Eigenvalues --- 0.13877 0.15147 0.15253 0.15943 0.15994 Eigenvalues --- 0.16001 0.16006 0.16009 0.16010 0.16015 Eigenvalues --- 0.16020 0.16106 0.16120 0.16443 0.17417 Eigenvalues --- 0.18101 0.18728 0.19894 0.20756 0.21971 Eigenvalues --- 0.22432 0.22752 0.23080 0.23962 0.24116 Eigenvalues --- 0.24155 0.24482 0.24843 0.24912 0.25027 Eigenvalues --- 0.25154 0.25730 0.25768 0.26099 0.26538 Eigenvalues --- 0.27085 0.27370 0.28222 0.29158 0.30740 Eigenvalues --- 0.31783 0.31991 0.33111 0.34243 0.34435 Eigenvalues --- 0.34539 0.34659 0.34723 0.34850 0.35208 Eigenvalues --- 0.35295 0.35438 0.35508 0.35539 0.35574 Eigenvalues --- 0.35652 0.35719 0.35754 0.36010 0.36115 Eigenvalues --- 0.36198 0.40393 0.41007 0.41852 0.42014 Eigenvalues --- 0.42448 0.42980 0.43936 0.44641 0.45454 Eigenvalues --- 0.45752 0.46167 0.46626 0.46981 0.47135 Eigenvalues --- 0.47201 0.47962 0.49277 0.49509 0.51257 Eigenvalues --- 0.51497 0.52963 0.53592 0.54796 0.59391 Eigenvalues --- 0.62655 0.64064 1.25643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.29837246D-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: 0.61751 0.38249 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 -0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 -0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 -0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 -0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 -0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 0.00000 2.85716 R21 2.06672 0.00000 -0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 -0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 -0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 -0.00000 0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 -0.00000 0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 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 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.117460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801157 2.573662 2 9 0 -3.571807 -1.088437 1.762073 3 9 0 -7.055757 -1.114347 -1.388146 4 8 0 -0.881493 0.248945 -1.298832 5 7 0 -2.097696 2.061156 0.693435 6 7 0 1.545450 -1.031313 0.247029 7 7 0 -1.780921 2.763223 -0.430087 8 7 0 -3.429268 3.811261 0.714036 9 7 0 8.644192 1.043171 -1.642079 10 6 0 -1.567085 -0.226785 -0.158141 11 6 0 -0.895876 -1.588491 0.252269 12 6 0 -1.417774 0.807712 0.993752 13 6 0 -3.056457 -0.467852 -0.479199 14 6 0 -0.813846 -2.555115 -0.943461 15 6 0 0.473756 -1.417742 0.869460 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549059 -0.283555 -1.777165 18 6 0 2.657254 -1.002422 1.071294 19 6 0 -5.327665 -1.107730 0.209039 20 6 0 -4.888880 -0.495663 -2.100924 21 6 0 -3.082336 2.703239 1.354406 22 6 0 2.414600 -1.387447 2.368533 23 6 0 -5.757332 -0.904312 -1.097020 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610169 3.797929 -0.369593 26 6 0 5.138486 -0.616783 1.258713 27 6 0 4.007946 -0.103760 -0.816668 28 6 0 6.344633 -0.202497 0.711607 29 6 0 5.210084 0.312382 -1.373805 30 6 0 6.390329 0.267278 -0.612927 31 6 0 7.633470 0.695268 -1.181393 32 1 0 -1.542248 -2.027671 1.017393 33 1 0 -0.355614 1.018407 1.134293 34 1 0 -1.835896 0.425651 1.924258 35 1 0 -0.157223 -2.147932 -1.712962 36 1 0 -1.803881 -2.721141 -1.375115 37 1 0 -0.415028 -3.519413 -0.617082 38 1 0 -1.049491 1.210161 -1.366278 39 1 0 -2.849505 0.027238 -2.543516 40 1 0 -6.008121 -1.427822 0.988358 41 1 0 -5.258939 -0.349803 -3.109118 42 1 0 -3.501922 2.336896 2.280676 43 1 0 3.102666 -1.446922 3.198616 44 1 0 -2.616098 4.564915 -1.131396 45 1 0 5.127368 -0.983304 2.279628 46 1 0 3.094397 -0.070038 -1.398068 47 1 0 7.254707 -0.241881 1.300147 48 1 0 5.242816 0.673976 -2.395839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676224 4.289000 6.323613 0.000000 5 N 5.154888 3.637985 6.244932 2.955061 0.000000 6 N 2.575969 5.337129 8.755653 3.149412 4.799495 7 N 6.022559 4.779972 6.616444 2.808075 1.362184 8 N 7.241516 5.012558 6.467782 4.820051 2.199176 9 N 9.388879 12.859341 15.849536 9.564900 11.039886 10 C 3.913957 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742962 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267837 10.020178 4.439160 5.669024 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039660 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195342 5.921118 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643280 11.181130 5.223400 6.599257 25 C 7.163517 5.417132 6.703071 4.055501 2.099770 26 C 4.730119 8.737565 12.488114 6.597777 7.736486 27 C 4.997736 8.066731 11.124450 4.925799 6.651776 28 C 6.107512 10.011202 13.594517 7.514158 8.740559 29 C 6.318624 9.429615 12.348548 6.092370 7.793288 30 C 6.798877 10.330670 13.539095 7.304122 8.773319 31 C 8.227313 11.721939 14.801718 8.527462 10.003810 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353847 3.895741 7.470158 2.605516 2.077627 34 H 3.475205 2.309146 6.371073 3.366068 2.063576 35 H 4.395667 4.985759 6.983092 2.537930 5.222318 36 H 4.792827 3.953889 5.492191 3.110952 5.218773 37 H 3.807224 4.640612 7.104799 3.857835 5.974243 38 H 5.275997 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896138 40 H 6.953442 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941739 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836721 11.150899 6.243118 6.754725 44 H 8.099240 6.422300 7.213218 4.654512 3.141266 45 H 4.460954 8.715191 12.723925 7.101424 7.999143 46 H 4.925316 7.447276 10.203741 3.989900 5.989507 47 H 6.807331 10.869381 14.586895 8.555311 9.650881 48 H 7.140770 9.904136 12.468698 6.236284 8.083996 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635342 12.608808 0.000000 10 C 3.240263 3.009955 4.531472 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404144 1.555421 13 C 4.692808 3.474083 4.457982 11.854985 1.542537 14 C 3.050495 5.429872 7.079440 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950511 2.585603 17 C 5.532678 3.771444 4.794576 12.265963 2.559821 18 C 1.384325 6.010959 7.768200 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257132 3.879800 20 C 6.870256 4.803275 5.348277 13.628008 3.857593 21 C 6.048931 2.209455 1.325951 12.216637 3.628888 22 C 2.320137 6.531672 7.994668 7.797483 4.856443 23 C 7.426521 5.450454 5.562052 14.542822 4.347264 24 C 2.461847 6.697406 8.586077 5.409885 5.568065 25 C 6.400856 1.327376 1.358438 11.656267 4.163059 26 C 3.755695 7.883824 9.659744 4.843555 6.864711 27 C 2.838254 6.471477 8.542985 4.846807 5.615137 28 C 4.892333 8.724884 10.565955 3.518451 7.959418 29 C 4.226365 7.468024 9.551945 3.521239 6.906415 30 C 5.089077 8.545905 10.523551 2.596356 7.985697 31 C 6.487330 9.668074 11.648444 1.163970 9.303088 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933024 2.742840 4.174207 9.418352 2.165306 34 H 4.045905 3.318163 3.932661 11.087486 2.198709 35 H 2.826216 5.329316 7.218627 9.362322 2.845344 36 H 4.087161 5.565236 7.048312 11.108715 2.785481 37 H 3.283413 6.432118 8.037182 10.194963 3.518417 38 H 3.789549 1.955363 4.093503 9.699044 1.947386 39 H 5.312560 3.618572 5.026589 11.573667 2.720136 40 H 7.600212 6.119319 5.845830 15.090238 4.741281 41 H 7.617605 5.381891 5.939584 14.049543 4.727916 42 H 6.399727 3.239110 2.152531 12.829256 4.032850 43 H 3.362963 7.398799 8.745729 7.767973 5.879041 44 H 7.108889 2.106050 2.152872 11.809217 5.000804 45 H 4.118725 8.312850 9.932520 5.643974 7.164547 46 H 2.455530 5.721283 7.879319 5.665598 4.826117 47 H 5.858999 9.678168 11.441976 3.498389 8.941524 48 H 4.854201 7.586963 9.732364 3.503402 7.224501 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947125 18 C 3.693103 4.459646 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663141 6.170618 5.464746 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563964 7.076571 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194406 6.714456 8.378520 6.636034 4.748974 27 C 5.233977 5.791962 7.081824 5.410628 4.130384 28 C 7.386267 7.832949 9.479922 7.714784 5.997411 29 C 6.598498 7.055436 8.351334 6.685467 5.518910 30 C 7.568436 7.989990 9.476289 7.744371 6.327922 31 C 8.945428 9.309614 10.775920 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647553 43 H 4.968836 5.511730 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384034 6.906525 8.651693 6.939518 4.881947 46 H 4.577291 5.181788 6.231820 4.653670 3.718299 47 H 8.327268 8.741135 10.466003 8.688289 6.895609 48 H 7.057958 7.474668 8.593905 7.015667 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352644 6.837761 4.569120 5.043400 22 C 6.691861 7.346470 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216260 25 C 4.952646 4.418290 7.270850 5.637826 5.159939 26 C 9.160852 9.208748 2.518006 10.530107 10.575911 27 C 8.135045 7.619921 2.489249 9.445298 8.997578 28 C 10.354921 10.202240 3.790253 11.718130 11.583959 29 C 9.456146 8.788654 3.771493 10.750175 10.157299 30 C 10.496201 10.022490 4.287725 11.826988 11.402490 31 C 11.842532 11.241086 5.720094 13.159602 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628373 5.486150 5.771442 34 H 2.902042 4.139859 4.791173 4.181588 5.135331 35 H 4.588929 3.870991 4.121353 5.613339 5.026837 36 H 3.402006 3.024750 5.370348 4.186847 3.872566 37 H 4.571192 4.651744 4.315642 5.534681 5.600018 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830638 7.109788 4.414801 5.398654 43 H 7.612515 8.387924 2.218439 8.951150 9.636121 44 H 5.844301 4.979468 7.978428 6.428706 5.631605 45 H 9.289285 9.603520 2.749891 10.658824 10.943138 46 H 7.369391 6.657689 2.675478 8.636592 8.025453 47 H 11.288145 11.233563 4.665551 12.659237 12.613421 48 H 9.790296 8.865477 4.638583 11.031542 10.203249 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116592 8.889541 0.000000 24 C 7.804306 2.546449 9.844818 0.000000 25 C 2.096058 7.722290 5.704809 7.931756 0.000000 26 C 8.866432 3.040588 11.151277 1.406466 9.065468 27 C 7.928739 3.785777 9.802047 1.406135 7.695615 28 C 9.885558 4.426587 12.256477 2.431518 9.867162 29 C 9.051164 4.970839 11.038169 2.431243 8.620547 30 C 9.976757 5.237713 12.213624 2.813532 9.671280 31 C 11.193334 6.646524 13.486265 4.245917 10.733949 32 H 4.986678 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871119 6.152573 4.633058 3.882066 34 H 2.658149 4.642351 5.125873 6.040113 4.151326 35 H 6.441963 4.883770 5.769505 4.927686 6.570756 36 H 6.205532 5.795621 4.359814 6.424047 6.645257 37 H 7.051432 4.633138 5.967353 5.385287 7.643519 38 H 3.709968 5.718069 5.167906 5.629197 3.182080 39 H 4.733813 7.337599 3.378697 7.476990 4.359051 40 H 5.075419 8.535147 2.164661 10.006482 6.379544 41 H 5.829384 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991686 5.196261 8.194217 3.154959 43 H 7.673278 1.079819 9.861362 2.953571 8.536806 44 H 3.140449 8.543304 6.307215 8.497093 1.081039 45 H 9.046871 2.744147 11.396696 2.166607 9.473544 46 H 7.308845 4.047836 8.896052 2.148702 6.968572 47 H 10.748541 5.087279 13.247580 3.414328 10.789989 48 H 9.353630 5.911642 11.188439 3.414062 8.691037 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535759 8.417275 33 H 5.733625 4.909802 6.823678 6.145406 7.008902 34 H 7.083193 6.476375 8.293742 7.780481 8.610062 35 H 6.262571 4.725527 7.206760 5.914064 7.064966 36 H 7.717631 6.398427 8.780447 7.641856 8.755378 37 H 6.541053 5.591888 7.645937 6.848151 7.787934 38 H 6.965584 5.254153 7.809372 6.323634 7.537074 39 H 8.870158 7.072750 9.756063 8.149019 9.442421 40 H 11.179343 10.263179 12.416463 11.595527 12.615825 41 H 11.280766 9.549399 12.217305 10.632510 11.929678 42 H 9.188322 8.482243 10.289079 9.661932 10.512510 43 H 2.932050 4.329679 4.271318 5.333235 5.317430 44 H 9.627886 8.110088 10.315987 8.910215 9.992708 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271140 0.000000 34 H 9.969286 2.631999 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730625 4.559516 1.776004 37 H 9.102763 2.483430 4.864426 4.903142 1.774367 38 H 8.700179 4.050710 2.602132 3.472969 3.491865 39 H 10.592186 4.314121 4.552821 4.598602 3.559433 40 H 13.975276 4.506071 6.160858 4.660336 6.484497 41 H 13.077558 5.801477 6.627302 6.136239 5.586594 42 H 11.776155 4.948297 3.598869 2.560377 6.873851 43 H 6.655948 5.164323 4.722179 5.433223 5.936488 44 H 10.955835 7.016597 4.777118 5.203772 7.172628 45 H 4.590950 6.867876 5.948254 7.113261 6.724882 46 H 4.608234 5.582586 4.415896 5.965849 3.871671 47 H 2.679506 8.980836 7.715751 9.136420 8.224874 48 H 2.681522 8.061398 6.627433 8.296569 6.131060 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993427 6.183436 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703639 43 H 6.827653 5.588285 6.718538 8.400807 9.375076 44 H 7.335237 8.394378 3.709959 4.758053 7.205003 45 H 8.026172 6.748401 7.500500 9.376268 11.218916 46 H 5.569740 4.982388 4.337249 6.054047 9.507599 47 H 9.765335 8.558201 8.841830 10.813938 13.319394 48 H 7.888259 7.263586 6.398485 8.119466 11.935406 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666842 0.000000 44 H 5.920342 4.170250 9.359244 0.000000 45 H 11.718161 9.245992 2.271320 10.118255 0.000000 46 H 8.531366 7.927037 4.798477 7.359596 4.300288 47 H 13.268180 11.104800 4.721837 11.245020 2.456555 48 H 10.575621 10.055124 6.354241 8.860064 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564462611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2842 2544. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000231 -0.000000771 -0.000000602 2 9 0.000000130 -0.000000847 -0.000000219 3 9 0.000000014 -0.000000095 -0.000000126 4 8 -0.000000070 0.000000390 0.000000150 5 7 -0.000000111 -0.000000339 0.000000691 6 7 0.000000104 0.000000028 -0.000000372 7 7 -0.000000293 -0.000000044 0.000001095 8 7 -0.000000362 -0.000000397 0.000001383 9 7 -0.000000113 0.000001209 0.000000101 10 6 -0.000000037 -0.000000058 0.000000035 11 6 0.000000127 -0.000000158 -0.000000486 12 6 -0.000000070 -0.000000387 0.000000330 13 6 0.000000005 -0.000000088 -0.000000043 14 6 0.000000156 0.000000254 -0.000000777 15 6 0.000000062 -0.000000265 -0.000000403 16 6 0.000000105 -0.000000456 -0.000000167 17 6 -0.000000014 0.000000305 0.000000082 18 6 0.000000151 -0.000000151 -0.000000328 19 6 0.000000076 -0.000000481 -0.000000171 20 6 -0.000000030 0.000000309 0.000000013 21 6 -0.000000089 -0.000000809 0.000001011 22 6 0.000000168 -0.000000576 -0.000000508 23 6 0.000000054 -0.000000085 -0.000000082 24 6 0.000000049 0.000000144 -0.000000296 25 6 -0.000000220 -0.000000139 0.000001286 26 6 0.000000054 -0.000000019 -0.000000337 27 6 -0.000000006 0.000000571 -0.000000088 28 6 0.000000036 0.000000260 -0.000000239 29 6 -0.000000071 0.000000849 -0.000000014 30 6 -0.000000053 0.000000694 -0.000000082 31 6 -0.000000146 0.000000954 0.000000054 32 1 0.000000187 -0.000000459 -0.000000585 33 1 -0.000000067 -0.000000405 0.000000374 34 1 0.000000027 -0.000000768 0.000000224 35 1 0.000000106 0.000000541 -0.000000664 36 1 0.000000167 0.000000310 -0.000000800 37 1 0.000000248 0.000000167 -0.000001107 38 1 -0.000000130 0.000000346 0.000000444 39 1 -0.000000097 0.000000606 0.000000130 40 1 0.000000130 -0.000000787 -0.000000252 41 1 -0.000000074 0.000000608 0.000000075 42 1 -0.000000139 -0.000001013 0.000000926 43 1 0.000000186 -0.000000799 -0.000000551 44 1 -0.000000405 0.000000193 0.000001590 45 1 0.000000143 -0.000000363 -0.000000449 46 1 -0.000000040 0.000000705 -0.000000084 47 1 0.000000053 0.000000123 -0.000000270 48 1 -0.000000130 0.000001192 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001590 RMS 0.000000465 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 0.000000020 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 18 106 DE= -2.82D-11 DEPred=-4.12D-12 R= 6.85D+00 Trust test= 6.85D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00111 0.00241 0.00303 0.00462 0.00577 Eigenvalues --- 0.00708 0.00960 0.01220 0.01421 0.01453 Eigenvalues --- 0.01748 0.01834 0.01930 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02126 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02189 0.02195 Eigenvalues --- 0.02204 0.02228 0.02233 0.02259 0.02386 Eigenvalues --- 0.02445 0.02661 0.02727 0.02890 0.03815 Eigenvalues --- 0.04734 0.04881 0.05194 0.05530 0.05605 Eigenvalues --- 0.05624 0.05823 0.05959 0.06406 0.07201 Eigenvalues --- 0.07808 0.08083 0.08287 0.09425 0.12268 Eigenvalues --- 0.14061 0.15179 0.15282 0.15951 0.15994 Eigenvalues --- 0.16001 0.16006 0.16009 0.16010 0.16015 Eigenvalues --- 0.16019 0.16106 0.16113 0.16439 0.17401 Eigenvalues --- 0.18074 0.18754 0.20133 0.21023 0.21971 Eigenvalues --- 0.22444 0.22757 0.23076 0.23989 0.24112 Eigenvalues --- 0.24169 0.24478 0.24856 0.24925 0.25037 Eigenvalues --- 0.25146 0.25719 0.25761 0.26145 0.26524 Eigenvalues --- 0.27009 0.27358 0.28218 0.29174 0.30714 Eigenvalues --- 0.31766 0.31991 0.33138 0.34232 0.34435 Eigenvalues --- 0.34535 0.34656 0.34724 0.34853 0.35208 Eigenvalues --- 0.35298 0.35437 0.35506 0.35539 0.35579 Eigenvalues --- 0.35653 0.35705 0.35749 0.36016 0.36124 Eigenvalues --- 0.36201 0.40359 0.41018 0.41821 0.42040 Eigenvalues --- 0.42392 0.42966 0.44064 0.44678 0.45476 Eigenvalues --- 0.45732 0.46158 0.46668 0.46996 0.47136 Eigenvalues --- 0.47245 0.48047 0.49151 0.49553 0.51017 Eigenvalues --- 0.51478 0.53014 0.53626 0.54854 0.59426 Eigenvalues --- 0.62500 0.64075 1.25604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.16195293D-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= 1.11071051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 -0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 -0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 0.00000 0.00000 -0.00001 -0.00001 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78353 D6 -0.70597 0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99645 0.00000 0.00000 0.00000 0.00000 -0.99644 D11 1.09108 -0.00000 0.00000 -0.00000 -0.00000 1.09108 D12 -3.13304 0.00000 0.00000 -0.00000 -0.00000 -3.13304 D13 2.11698 0.00000 0.00000 -0.00000 -0.00000 2.11698 D14 -2.07868 -0.00000 0.00000 -0.00000 -0.00000 -2.07868 D15 -0.01962 -0.00000 0.00000 -0.00000 -0.00000 -0.01962 D16 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D17 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D18 -3.12030 0.00000 0.00000 0.00000 0.00000 -3.12030 D19 0.02749 0.00000 0.00000 0.00000 0.00000 0.02749 D20 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.11495 0.00000 0.00000 0.00000 0.00000 -3.11495 D22 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D23 -3.13380 -0.00000 0.00000 0.00000 0.00000 -3.13380 D24 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D25 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D26 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D27 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D28 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D29 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D30 -0.90671 0.00000 0.00000 -0.00000 -0.00000 -0.90671 D31 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D32 -2.97088 0.00000 0.00000 -0.00000 -0.00000 -2.97089 D33 -2.97440 0.00000 0.00000 -0.00000 -0.00000 -2.97440 D34 -0.80319 -0.00000 0.00000 -0.00000 -0.00000 -0.80319 D35 1.24461 0.00000 0.00000 -0.00000 -0.00000 1.24461 D36 1.18753 -0.00000 0.00000 -0.00000 -0.00000 1.18753 D37 -2.92445 -0.00000 0.00000 -0.00000 -0.00000 -2.92445 D38 -0.87665 0.00000 0.00000 -0.00000 -0.00000 -0.87665 D39 1.15717 -0.00000 0.00000 0.00000 0.00000 1.15717 D40 -0.92874 0.00000 0.00000 0.00000 0.00000 -0.92873 D41 -3.02844 -0.00000 0.00000 0.00000 0.00000 -3.02844 D42 -3.07933 -0.00000 0.00000 0.00000 0.00000 -3.07933 D43 1.11795 0.00000 0.00000 0.00000 0.00000 1.11795 D44 -0.98176 -0.00000 0.00000 0.00000 0.00000 -0.98175 D45 -0.97061 -0.00000 0.00000 0.00000 0.00000 -0.97061 D46 -3.05652 -0.00000 0.00000 0.00000 0.00000 -3.05652 D47 1.12697 -0.00000 0.00000 0.00000 0.00000 1.12697 D48 -3.09135 -0.00000 0.00000 0.00000 0.00000 -3.09135 D49 0.05740 0.00000 0.00000 0.00000 0.00000 0.05740 D50 1.13564 0.00000 0.00000 0.00000 0.00000 1.13564 D51 -1.99880 0.00000 0.00000 0.00000 0.00000 -1.99880 D52 -0.97974 -0.00000 0.00000 0.00000 0.00000 -0.97974 D53 2.16900 -0.00000 0.00000 0.00000 0.00000 2.16900 D54 1.12591 0.00000 0.00000 -0.00000 -0.00000 1.12591 D55 -0.97778 0.00000 0.00000 -0.00000 -0.00000 -0.97779 D56 -3.06642 0.00000 0.00000 -0.00000 -0.00000 -3.06642 D57 -1.07871 -0.00000 0.00000 -0.00000 -0.00000 -1.07871 D58 3.10078 -0.00000 0.00000 -0.00000 -0.00000 3.10078 D59 1.01215 -0.00000 0.00000 -0.00000 -0.00000 1.01215 D60 -3.12148 0.00000 0.00000 -0.00000 -0.00000 -3.12149 D61 1.05801 0.00000 0.00000 -0.00000 -0.00000 1.05801 D62 -1.03062 0.00000 0.00000 -0.00000 -0.00000 -1.03063 D63 1.96625 0.00000 0.00000 -0.00000 -0.00000 1.96625 D64 -1.21101 0.00000 0.00000 -0.00000 -0.00000 -1.21101 D65 -2.13186 0.00000 0.00000 -0.00000 -0.00000 -2.13186 D66 0.97407 -0.00000 0.00000 -0.00000 -0.00000 0.97406 D67 -0.07107 0.00000 0.00000 -0.00000 -0.00000 -0.07107 D68 3.03486 -0.00000 0.00000 -0.00000 -0.00000 3.03486 D69 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D70 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D71 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D74 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D75 0.00426 -0.00000 0.00000 0.00000 0.00000 0.00426 D76 -3.12930 0.00000 0.00000 0.00000 0.00000 -3.12930 D77 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D79 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D80 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D81 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D82 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D83 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00825 -0.00000 0.00000 -0.00000 -0.00000 -0.00825 D85 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D86 -3.13631 0.00000 0.00000 0.00001 0.00001 -3.13630 D87 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05556 0.00000 0.00000 0.00004 0.00004 -3.05552 D90 0.08701 0.00000 0.00000 0.00004 0.00004 0.08705 D91 0.09065 0.00000 0.00000 0.00005 0.00005 0.09069 D92 -3.04997 0.00000 0.00000 0.00004 0.00004 -3.04992 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.743175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801142 2.573671 2 9 0 -3.571809 -1.088430 1.762076 3 9 0 -7.055754 -1.114357 -1.388150 4 8 0 -0.881492 0.248942 -1.298830 5 7 0 -2.097698 2.061159 0.693429 6 7 0 1.545451 -1.031312 0.247033 7 7 0 -1.780923 2.763222 -0.430095 8 7 0 -3.429273 3.811262 0.714022 9 7 0 8.644191 1.043172 -1.642080 10 6 0 -1.567085 -0.226784 -0.158139 11 6 0 -0.895875 -1.588489 0.252277 12 6 0 -1.417775 0.807716 0.993751 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813845 -2.555117 -0.943450 15 6 0 0.473757 -1.417737 0.869467 16 6 0 -3.985249 -0.883652 0.479317 17 6 0 -3.549056 -0.283563 -1.777166 18 6 0 2.657255 -1.002419 1.071297 19 6 0 -5.327664 -1.107731 0.209039 20 6 0 -4.888877 -0.495674 -2.100927 21 6 0 -3.082341 2.703243 1.354396 22 6 0 2.414601 -1.387436 2.368539 23 6 0 -5.757329 -0.904319 -1.097022 24 6 0 3.950185 -0.573005 0.507602 25 6 0 -2.610173 3.797927 -0.369606 26 6 0 5.138495 -0.616828 1.258697 27 6 0 4.007937 -0.103718 -0.816652 28 6 0 6.344642 -0.202542 0.711591 29 6 0 5.210076 0.312425 -1.373790 30 6 0 6.390328 0.267278 -0.612928 31 6 0 7.633469 0.695268 -1.181395 32 1 0 -1.542248 -2.027666 1.017402 33 1 0 -0.355616 1.018412 1.134291 34 1 0 -1.835898 0.425658 1.924258 35 1 0 -0.157222 -2.147936 -1.712953 36 1 0 -1.803880 -2.721145 -1.375104 37 1 0 -0.415026 -3.519413 -0.617067 38 1 0 -1.049492 1.210158 -1.366280 39 1 0 -2.849501 0.027228 -2.543517 40 1 0 -6.008122 -1.427821 0.988357 41 1 0 -5.258934 -0.349818 -3.109122 42 1 0 -3.501927 2.336902 2.280667 43 1 0 3.102667 -1.446902 3.198622 44 1 0 -2.616102 4.564910 -1.131412 45 1 0 5.127384 -0.983388 2.279599 46 1 0 3.094383 -0.069963 -1.398040 47 1 0 7.254723 -0.241961 1.300118 48 1 0 5.242800 0.674053 -2.395812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676222 4.288999 6.323613 0.000000 5 N 5.154887 3.637983 6.244933 2.955060 0.000000 6 N 2.575969 5.337131 8.755652 3.149411 4.799498 7 N 6.022557 4.779969 6.616444 2.808074 1.362184 8 N 7.241514 5.012555 6.467782 4.820050 2.199176 9 N 9.388878 12.859342 15.849533 9.564897 11.039886 10 C 3.913956 2.906644 5.694401 1.413339 2.498280 11 C 2.854686 3.112905 6.392175 2.404640 3.867677 12 C 3.742960 2.970784 6.415187 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421446 2.827299 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267840 10.020177 4.439159 5.669027 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704944 21 C 6.039658 3.844810 6.154969 4.231659 1.348581 22 C 1.725638 6.024476 10.191904 5.195339 5.921118 23 C 7.526504 3.603448 1.347137 5.014432 5.039114 24 C 4.000753 7.643283 11.181128 5.223398 6.599260 25 C 7.163515 5.417129 6.703071 4.055501 2.099770 26 C 4.730119 8.737574 12.488116 6.597783 7.736513 27 C 4.997735 8.066725 11.124444 4.925787 6.651753 28 C 6.107512 10.011210 13.594519 7.514162 8.740582 29 C 6.318623 9.429610 12.348542 6.092359 7.793267 30 C 6.798876 10.330671 13.539092 7.304119 8.773321 31 C 8.227312 11.721939 14.801715 8.527459 10.003811 32 H 2.781434 2.357079 6.084370 3.314283 4.139079 33 H 3.353845 3.895741 7.470159 2.605515 2.077627 34 H 3.475204 2.309146 6.371075 3.366068 2.063576 35 H 4.395668 4.985758 6.983088 2.537930 5.222318 36 H 4.792828 3.953888 5.492187 3.110954 5.218773 37 H 3.807225 4.640612 7.104796 3.857835 5.974242 38 H 5.275996 4.629493 6.440422 0.978115 2.462791 39 H 6.519094 4.506057 4.508953 2.339116 3.896139 40 H 6.953445 2.578651 2.616023 5.858762 5.248941 41 H 8.398245 5.207735 2.602850 4.774691 5.501420 42 H 5.941738 3.465071 6.164502 4.902964 2.137105 43 H 2.458085 6.836724 11.150900 6.243114 6.754722 44 H 8.099238 6.422297 7.213217 4.654512 3.141266 45 H 4.460954 8.715206 12.723929 7.101434 7.999188 46 H 4.925314 7.447263 10.203731 3.989877 5.989459 47 H 6.807331 10.869393 14.586898 8.555320 9.650917 48 H 7.140769 9.904126 12.468690 6.236268 8.083958 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958195 2.263724 0.000000 9 N 7.633109 10.635342 12.608810 0.000000 10 C 3.240263 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566556 2.446062 3.625694 10.404144 1.555421 13 C 4.692807 3.474082 4.457981 11.854983 1.542536 14 C 3.050493 5.429872 7.079439 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357266 4.733540 12.950511 2.585603 17 C 5.532676 3.771445 4.794575 12.265959 2.559821 18 C 1.384324 6.010961 7.768204 6.884059 4.467456 19 C 6.873645 5.288870 5.296733 14.257130 3.879799 20 C 6.870254 4.803275 5.348277 13.628005 3.857593 21 C 6.048934 2.209455 1.325951 12.216638 3.628887 22 C 2.320137 6.531672 7.994670 7.797481 4.856443 23 C 7.426520 5.450454 5.562052 14.542819 4.347264 24 C 2.461847 6.697409 8.586082 5.409885 5.568065 25 C 6.400859 1.327376 1.358438 11.656267 4.163058 26 C 3.755693 7.883851 9.659778 4.843554 6.864718 27 C 2.838256 6.471451 8.542958 4.846807 5.615127 28 C 4.892332 8.724908 10.565985 3.518451 7.959425 29 C 4.226366 7.468000 9.551920 3.521239 6.906407 30 C 5.089077 8.545906 10.523554 2.596356 7.985697 31 C 6.487330 9.668075 11.648446 1.163970 9.303087 32 H 3.334678 5.010471 6.143775 10.966606 2.150741 33 H 2.933028 2.742840 4.174207 9.418353 2.165306 34 H 4.045907 3.318163 3.932662 11.087487 2.198709 35 H 2.826214 5.329316 7.218626 9.362322 2.845344 36 H 4.087160 5.565236 7.048311 11.108715 2.785482 37 H 3.283410 6.432118 8.037181 10.194962 3.518417 38 H 3.789550 1.955363 4.093502 9.699043 1.947386 39 H 5.312558 3.618574 5.026590 11.573663 2.720136 40 H 7.600213 6.119318 5.845828 15.090238 4.741281 41 H 7.617602 5.381892 5.939585 14.049538 4.727916 42 H 6.399730 3.239110 2.152532 12.829258 4.032849 43 H 3.362963 7.398796 8.745728 7.767970 5.879040 44 H 7.108891 2.106050 2.152872 11.809218 5.000803 45 H 4.118722 8.312896 9.932576 5.643975 7.164560 46 H 2.455534 5.721229 7.879264 5.665598 4.826098 47 H 5.858997 9.678205 11.442023 3.498388 8.941534 48 H 4.854203 7.586920 9.732318 3.503402 7.224488 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856924 4.507792 17 C 3.586201 3.662135 1.400478 3.651906 4.947124 18 C 3.693102 4.459649 5.944433 4.303325 2.231790 19 C 4.457998 4.424019 2.457947 4.878291 5.847115 20 C 4.761919 4.829534 2.447150 4.710301 6.199296 21 C 4.941079 2.548306 3.663139 6.170617 5.464747 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091407 5.112154 2.804804 5.214092 6.554167 24 C 4.957893 5.563967 7.076570 5.360066 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194403 6.714477 8.378526 6.636021 4.748972 27 C 5.233979 5.791945 7.081816 5.410640 4.130385 28 C 7.386265 7.832966 9.479927 7.714772 5.997410 29 C 6.598500 7.055421 8.351327 6.685477 5.518911 30 C 7.568435 7.989992 9.476288 7.744370 6.327921 31 C 8.945428 9.309615 10.775919 9.054211 7.741596 32 H 1.093659 2.838211 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839847 4.260677 3.137705 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796263 3.771562 39 H 3.774077 3.895031 2.132920 3.656858 4.977994 40 H 5.167465 5.105775 3.433306 5.655368 6.482976 41 H 5.645315 5.738288 3.432396 5.414083 7.059275 42 H 5.129772 2.887603 3.960045 6.446128 5.647553 43 H 4.968837 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093918 7.346989 7.024443 45 H 6.384029 6.906559 8.651703 6.939494 4.881944 46 H 4.577294 5.181752 6.231805 4.653696 3.718301 47 H 8.327266 8.741161 10.466011 8.688272 6.895608 48 H 7.057960 7.474641 8.593893 7.015686 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800897 4.352644 6.837765 4.569118 5.043401 22 C 6.691863 7.346469 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844907 1.474387 9.298041 9.216258 25 C 4.952644 4.418290 7.270853 5.637825 5.159939 26 C 9.160858 9.208750 2.518006 10.530112 10.575913 27 C 8.135039 7.619913 2.489249 9.445292 8.997571 28 C 10.354927 10.202242 3.790253 11.718134 11.583960 29 C 9.456140 8.788646 3.771493 10.750170 10.157292 30 C 10.496201 10.022487 4.287724 11.826987 11.402486 31 C 11.842532 11.241082 5.720094 13.159601 12.612416 32 H 2.750737 3.857302 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628376 5.486150 5.771442 34 H 2.902043 4.139861 4.791176 4.181590 5.135333 35 H 4.588927 3.870988 4.121351 5.613336 5.026833 36 H 3.402004 3.024748 5.370346 4.186844 3.872563 37 H 4.571191 4.651742 4.315639 5.534679 5.600016 38 H 4.050795 2.940723 4.957544 5.114391 4.265026 39 H 3.355168 1.083172 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721616 4.830638 7.109793 4.414800 5.398655 43 H 7.612517 8.387922 2.218439 8.951152 9.636120 44 H 5.844299 4.979467 7.978431 6.428704 5.631605 45 H 9.289296 9.603526 2.749890 10.658832 10.943141 46 H 7.369378 6.657675 2.675478 8.636581 8.025441 47 H 11.288154 11.233568 4.665551 12.659244 12.613424 48 H 9.790286 8.865466 4.638582 11.031533 10.203239 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804311 2.546449 9.844817 0.000000 25 C 2.096058 7.722290 5.704808 7.931761 0.000000 26 C 8.866463 3.040589 11.151280 1.406465 9.065500 27 C 7.928715 3.785775 9.802040 1.406135 7.695587 28 C 9.885585 4.426587 12.256479 2.431518 9.867190 29 C 9.051142 4.970837 11.038162 2.431243 8.620521 30 C 9.976760 5.237712 12.213622 2.813531 9.671282 31 C 11.193336 6.646523 13.486263 4.245916 10.733950 32 H 4.986677 4.229908 4.847639 5.704626 6.082909 33 H 3.212807 3.871120 6.152574 4.633062 3.882066 34 H 2.658149 4.642352 5.125875 6.040116 4.151326 35 H 6.441963 4.883770 5.769502 4.927684 6.570756 36 H 6.205531 5.795621 4.359810 6.424045 6.645256 37 H 7.051431 4.633137 5.967351 5.385283 7.643518 38 H 3.709967 5.718068 5.167905 5.629198 3.182080 39 H 4.733814 7.337597 3.378697 7.476987 4.359052 40 H 5.075418 8.535150 2.164661 10.006483 6.379542 41 H 5.829385 9.484965 2.145790 9.896382 5.632466 42 H 1.080850 6.991688 5.196261 8.194223 3.154959 43 H 7.673277 1.079819 9.861363 2.953570 8.536803 44 H 3.140449 8.543304 6.307214 8.497097 1.081039 45 H 9.046923 2.744149 11.396701 2.166607 9.473597 46 H 7.308795 4.047833 8.896042 2.148702 6.968515 47 H 10.748583 5.087279 13.247584 3.414328 10.790034 48 H 9.353590 5.911640 11.188429 3.414062 8.690988 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733650 4.909781 6.823698 6.145389 7.008904 34 H 7.083213 6.476360 8.293759 7.780468 8.610063 35 H 6.262557 4.725541 7.206748 5.914076 7.064965 36 H 7.717618 6.398438 8.780437 7.641866 8.755377 37 H 6.541031 5.591906 7.645919 6.848166 7.787933 38 H 6.965599 5.254136 7.809384 6.323619 7.537074 39 H 8.870159 7.072741 9.756064 8.149010 9.442417 40 H 11.179349 10.263174 12.416468 11.595522 12.615825 41 H 11.280765 9.549392 12.217304 10.632502 11.929673 42 H 9.188353 8.482221 10.289105 9.661912 10.512513 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627918 8.110059 10.316016 8.910187 9.992710 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271139 0.000000 34 H 9.969287 2.631999 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102762 2.483431 4.864426 4.903142 1.774367 38 H 8.700178 4.050710 2.602132 3.472970 3.491865 39 H 10.592182 4.314121 4.552822 4.598603 3.559430 40 H 13.975276 4.506072 6.160858 4.660337 6.484494 41 H 13.077553 5.801476 6.627303 6.136241 5.586589 42 H 11.776157 4.948295 3.598870 2.560377 6.873850 43 H 6.655946 5.164324 4.722176 5.433222 5.936488 44 H 10.955836 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948295 7.113295 6.724857 46 H 4.608234 5.582590 4.415852 5.965817 3.871702 47 H 2.679506 8.980833 7.715781 9.136446 8.224856 48 H 2.681522 8.061402 6.627403 8.296546 6.131081 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164185 4.713442 2.454637 0.000000 40 H 4.993424 6.183434 6.090259 4.956631 0.000000 41 H 4.535130 6.302389 4.815644 2.503486 4.302640 42 H 6.467755 7.226496 4.536983 5.388228 4.703638 43 H 6.827654 5.588287 6.718536 8.400805 9.375078 44 H 7.335236 8.394377 3.709958 4.758053 7.205001 45 H 8.026149 6.748363 7.500525 9.376272 11.218926 46 H 5.569764 4.982427 4.337212 6.054032 9.507589 47 H 9.765318 8.558174 8.841849 10.813941 13.319403 48 H 7.888277 7.263614 6.398459 8.119454 11.935397 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531267 7.666842 0.000000 44 H 5.920342 4.170250 9.359241 0.000000 45 H 11.718162 9.246043 2.271327 10.118309 0.000000 46 H 8.531355 7.926991 4.798472 7.359536 4.300287 47 H 13.268181 11.104842 4.721840 11.245066 2.456556 48 H 10.575610 10.055087 6.354236 8.860012 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566140433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3160. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2137 1091. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3160. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3163 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000160 -0.000000813 -0.000000543 2 9 0.000000119 -0.000000853 -0.000000191 3 9 0.000000014 -0.000000091 -0.000000133 4 8 -0.000000070 0.000000275 0.000000084 5 7 -0.000000307 -0.000000442 0.000000928 6 7 -0.000000019 -0.000000045 -0.000000233 7 7 -0.000000063 0.000000120 0.000000752 8 7 -0.000000147 -0.000000686 0.000001337 9 7 -0.000000163 0.000001194 0.000000120 10 6 0.000000051 -0.000000129 0.000000050 11 6 0.000000128 -0.000000137 -0.000000439 12 6 0.000000026 -0.000000550 0.000000259 13 6 0.000000037 -0.000000057 -0.000000065 14 6 0.000000172 0.000000227 -0.000000799 15 6 0.000000251 -0.000000153 -0.000000580 16 6 0.000000063 -0.000000478 -0.000000062 17 6 -0.000000088 0.000000325 -0.000000018 18 6 0.000000063 -0.000000081 -0.000000436 19 6 -0.000000008 -0.000000478 -0.000000239 20 6 -0.000000083 0.000000296 0.000000030 21 6 -0.000000244 -0.000000437 0.000000976 22 6 0.000000167 -0.000000628 -0.000000467 23 6 0.000000135 -0.000000074 -0.000000043 24 6 0.000000062 0.000000132 -0.000000267 25 6 -0.000000484 -0.000000048 0.000001531 26 6 0.000000188 0.000000025 -0.000000356 27 6 -0.000000008 0.000000594 -0.000000207 28 6 -0.000000026 0.000000302 -0.000000363 29 6 0.000000093 0.000000825 0.000000087 30 6 0.000000005 0.000000713 -0.000000102 31 6 -0.000000258 0.000000911 0.000000106 32 1 0.000000201 -0.000000463 -0.000000566 33 1 -0.000000026 -0.000000365 0.000000385 34 1 -0.000000026 -0.000000777 0.000000245 35 1 0.000000099 0.000000552 -0.000000653 36 1 0.000000153 0.000000303 -0.000000812 37 1 0.000000237 0.000000163 -0.000001109 38 1 -0.000000138 0.000000434 0.000000471 39 1 -0.000000050 0.000000618 0.000000125 40 1 0.000000161 -0.000000786 -0.000000247 41 1 -0.000000070 0.000000610 0.000000084 42 1 -0.000000110 -0.000000998 0.000000879 43 1 0.000000247 -0.000000814 -0.000000505 44 1 -0.000000379 0.000000123 0.000001620 45 1 0.000000122 -0.000000337 -0.000000396 46 1 -0.000000049 0.000000672 -0.000000088 47 1 0.000000013 0.000000147 -0.000000255 48 1 -0.000000152 0.000001156 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001620 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000046 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 18 107 DE= -5.46D-12 DEPred=-4.74D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00111 0.00240 0.00307 0.00471 0.00562 Eigenvalues --- 0.00715 0.00960 0.01213 0.01420 0.01454 Eigenvalues --- 0.01748 0.01827 0.01927 0.02001 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02127 0.02131 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02383 Eigenvalues --- 0.02445 0.02662 0.02712 0.02896 0.03814 Eigenvalues --- 0.04739 0.04872 0.05199 0.05530 0.05602 Eigenvalues --- 0.05629 0.05818 0.05949 0.06423 0.07159 Eigenvalues --- 0.07795 0.08091 0.08319 0.09426 0.12267 Eigenvalues --- 0.13824 0.15159 0.15227 0.15944 0.15993 Eigenvalues --- 0.16001 0.16006 0.16009 0.16010 0.16016 Eigenvalues --- 0.16021 0.16103 0.16114 0.16435 0.17413 Eigenvalues --- 0.18116 0.18743 0.19880 0.20799 0.21970 Eigenvalues --- 0.22427 0.22760 0.23071 0.23961 0.24103 Eigenvalues --- 0.24164 0.24489 0.24852 0.24908 0.25031 Eigenvalues --- 0.25153 0.25711 0.25768 0.26154 0.26538 Eigenvalues --- 0.27037 0.27342 0.28220 0.29149 0.30754 Eigenvalues --- 0.31754 0.31993 0.33386 0.34241 0.34434 Eigenvalues --- 0.34540 0.34658 0.34723 0.34857 0.35200 Eigenvalues --- 0.35290 0.35437 0.35501 0.35536 0.35571 Eigenvalues --- 0.35652 0.35711 0.35753 0.36016 0.36157 Eigenvalues --- 0.36209 0.40302 0.40965 0.41739 0.41988 Eigenvalues --- 0.42559 0.42977 0.44005 0.44648 0.45456 Eigenvalues --- 0.45705 0.46173 0.46731 0.46992 0.47126 Eigenvalues --- 0.47244 0.48001 0.49143 0.49451 0.51188 Eigenvalues --- 0.51503 0.53040 0.53618 0.54871 0.59466 Eigenvalues --- 0.62590 0.64115 1.25522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.67987099D-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= 1.10601247D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 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2.10526 A59 2.25020 -0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 0.00000 0.00000 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D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.194353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801172 2.573652 2 9 0 -3.571806 -1.088439 1.762071 3 9 0 -7.055759 -1.114336 -1.388145 4 8 0 -0.881494 0.248949 -1.298833 5 7 0 -2.097692 2.061153 0.693444 6 7 0 1.545450 -1.031314 0.247024 7 7 0 -1.780921 2.763225 -0.430075 8 7 0 -3.429267 3.811256 0.714056 9 7 0 8.644194 1.043167 -1.642078 10 6 0 -1.567084 -0.226785 -0.158144 11 6 0 -0.895876 -1.588493 0.252261 12 6 0 -1.417769 0.807707 0.993754 13 6 0 -3.056457 -0.467849 -0.479201 14 6 0 -0.813847 -2.555112 -0.943473 15 6 0 0.473756 -1.417747 0.869453 16 6 0 -3.985248 -0.883651 0.479315 17 6 0 -3.549060 -0.283548 -1.777166 18 6 0 2.657253 -1.002425 1.071290 19 6 0 -5.327665 -1.107726 0.209038 20 6 0 -4.888882 -0.495653 -2.100924 21 6 0 -3.082332 2.703232 1.354420 22 6 0 2.414599 -1.387459 2.368527 23 6 0 -5.757333 -0.904303 -1.097020 24 6 0 3.950184 -0.573004 0.507600 25 6 0 -2.610171 3.797929 -0.369575 26 6 0 5.138475 -0.616732 1.258730 27 6 0 4.007955 -0.103809 -0.816686 28 6 0 6.344623 -0.202446 0.711625 29 6 0 5.210094 0.312332 -1.373823 30 6 0 6.390329 0.267277 -0.612927 31 6 0 7.633471 0.695266 -1.181393 32 1 0 -1.542249 -2.027675 1.017383 33 1 0 -0.355609 1.018401 1.134292 34 1 0 -1.835889 0.425642 1.924259 35 1 0 -0.157224 -2.147927 -1.712972 36 1 0 -1.803882 -2.721136 -1.375127 37 1 0 -0.415030 -3.519411 -0.617096 38 1 0 -1.049493 1.210165 -1.366277 39 1 0 -2.849506 0.027247 -2.543516 40 1 0 -6.008121 -1.427819 0.988356 41 1 0 -5.258942 -0.349789 -3.109117 42 1 0 -3.501915 2.336884 2.280690 43 1 0 3.102665 -1.446942 3.198609 44 1 0 -2.616102 4.564919 -1.131375 45 1 0 5.127349 -0.983208 2.279662 46 1 0 3.094414 -0.070124 -1.398100 47 1 0 7.254689 -0.241790 1.300180 48 1 0 5.242833 0.673886 -2.395871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782198 4.697069 0.000000 4 O 4.676226 4.289000 6.323612 0.000000 5 N 5.154888 3.637981 6.244932 2.955062 0.000000 6 N 2.575969 5.337128 8.755653 3.149413 4.799492 7 N 6.022561 4.779968 6.616441 2.808077 1.362184 8 N 7.241515 5.012551 6.467778 4.820052 2.199176 9 N 9.388879 12.859340 15.849537 9.564900 11.039885 10 C 3.913957 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112905 6.392176 2.404640 3.867676 12 C 3.742962 2.970784 6.415187 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947910 14 C 3.923026 4.132485 6.421451 2.827298 5.063365 15 C 1.768805 4.155933 7.866537 3.052219 4.329674 16 C 5.260095 1.363207 3.601203 3.752051 3.504368 17 C 6.303253 3.629678 3.624704 2.761931 3.702432 18 C 2.554503 6.267835 10.020177 4.439161 5.669020 19 C 6.559976 2.344210 2.353157 4.886991 4.550732 20 C 7.441397 4.124174 2.363510 4.154148 4.704943 21 C 6.039658 3.844806 6.154966 4.231660 1.348581 22 C 1.725638 6.024470 10.191902 5.195343 5.921115 23 C 7.526502 3.603448 1.347137 5.014432 5.039113 24 C 4.000754 7.643278 11.181130 5.223401 6.599252 25 C 7.163518 5.417126 6.703066 4.055503 2.099770 26 C 4.730119 8.737554 12.488111 6.597769 7.736455 27 C 4.997737 8.066738 11.124455 4.925811 6.651803 28 C 6.107512 10.011193 13.594514 7.514151 8.740532 29 C 6.318625 9.429621 12.348552 6.092380 7.793312 30 C 6.798877 10.330668 13.539095 7.304123 8.773317 31 C 8.227313 11.721937 14.801719 8.527462 10.003809 32 H 2.781432 2.357079 6.084369 3.314283 4.139078 33 H 3.353850 3.895742 7.470158 2.605515 2.077627 34 H 3.475202 2.309146 6.371075 3.366068 2.063575 35 H 4.395666 4.985761 6.983094 2.537931 5.222319 36 H 4.792826 3.953892 5.492193 3.110952 5.218773 37 H 3.807221 4.640614 7.104800 3.857835 5.974242 38 H 5.276001 4.629493 6.440420 0.978115 2.462793 39 H 6.519095 4.506057 4.508953 2.339115 3.896140 40 H 6.953441 2.578652 2.616023 5.858762 5.248939 41 H 8.398245 5.207735 2.602850 4.774690 5.501419 42 H 5.941734 3.465067 6.164502 4.902965 2.137105 43 H 2.458084 6.836719 11.150897 6.243120 6.754724 44 H 8.099242 6.422293 7.213211 4.654514 3.141266 45 H 4.460954 8.715175 12.723919 7.101410 7.999090 46 H 4.925317 7.447290 10.203749 3.989926 5.989563 47 H 6.807331 10.869367 14.586889 8.555300 9.650840 48 H 7.140772 9.904147 12.468706 6.236301 8.084039 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958190 2.263725 0.000000 9 N 7.633108 10.635345 12.608812 0.000000 10 C 3.240262 3.009956 4.531471 10.396395 0.000000 11 C 2.504106 4.492921 5.982359 10.076065 1.572642 12 C 3.566549 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474082 4.457980 11.854985 1.542537 14 C 3.050496 5.429874 7.079440 10.143481 2.570062 15 C 1.298182 4.924721 6.526884 8.894939 2.576699 16 C 5.537543 4.357265 4.733537 12.950511 2.585603 17 C 5.532678 3.771445 4.794576 12.265964 2.559821 18 C 1.384325 6.010958 7.768196 6.884059 4.467455 19 C 6.873644 5.288867 5.296729 14.257131 3.879800 20 C 6.870256 4.803274 5.348276 13.628010 3.857593 21 C 6.048928 2.209455 1.325951 12.216637 3.628887 22 C 2.320137 6.531672 7.994666 7.797483 4.856442 23 C 7.426521 5.450452 5.562048 14.542823 4.347264 24 C 2.461847 6.697404 8.586074 5.409885 5.568063 25 C 6.400857 1.327376 1.358438 11.656273 4.163058 26 C 3.755697 7.883795 9.659708 4.843554 6.864701 27 C 2.838252 6.471510 8.543020 4.846807 5.615146 28 C 4.892335 8.724859 10.565924 3.518450 7.959410 29 C 4.226363 7.468055 9.551978 3.521238 6.906423 30 C 5.089077 8.545907 10.523552 2.596356 7.985696 31 C 6.487330 9.668077 11.648446 1.163971 9.303087 32 H 3.334678 5.010471 6.143774 10.966605 2.150741 33 H 2.933019 2.742840 4.174208 9.418349 2.165306 34 H 4.045898 3.318163 3.932661 11.087481 2.198709 35 H 2.826218 5.329319 7.218628 9.362321 2.845345 36 H 4.087163 5.565237 7.048312 11.108714 2.785482 37 H 3.283415 6.432120 8.037181 10.194962 3.518417 38 H 3.789551 1.955366 4.093505 9.699047 1.947385 39 H 5.312561 3.618575 5.026592 11.573669 2.720136 40 H 7.600212 6.119315 5.845822 15.090238 4.741282 41 H 7.617605 5.381891 5.939584 14.049545 4.727916 42 H 6.399722 3.239110 2.152532 12.829254 4.032849 43 H 3.362963 7.398802 8.745730 7.767975 5.879042 44 H 7.108890 2.106050 2.152872 11.809226 5.000803 45 H 4.118729 8.312799 9.932456 5.643973 7.164531 46 H 2.455526 5.721349 7.879387 5.665598 4.826137 47 H 5.859001 9.678127 11.441924 3.498388 8.941511 48 H 4.854199 7.587017 9.732423 3.503402 7.224515 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927610 3.098631 0.000000 15 C 1.511943 2.923349 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856928 4.507791 17 C 3.586202 3.662135 1.400478 3.651909 4.947125 18 C 3.693103 4.459641 5.944432 4.303329 2.231790 19 C 4.457999 4.424019 2.457947 4.878295 5.847114 20 C 4.761920 4.829534 2.447150 4.710305 6.199297 21 C 4.941078 2.548306 3.663139 6.170618 5.464744 22 C 3.934239 4.625560 6.235999 4.770285 2.452552 23 C 5.091408 5.112154 2.804804 5.214096 6.554167 24 C 4.957894 5.563958 7.076570 5.360070 3.595842 25 C 5.686742 3.495985 4.290460 6.627011 6.184584 26 C 6.194408 6.714431 8.378513 6.636050 4.748975 27 C 5.233975 5.791981 7.081831 5.410614 4.130383 28 C 7.386269 7.832927 9.479916 7.714796 5.997412 29 C 6.598497 7.055451 8.351341 6.685455 5.518909 30 C 7.568435 7.989987 9.476289 7.744372 6.327922 31 C 8.945427 9.309611 10.775920 9.054211 7.741596 32 H 1.093659 2.838211 2.639251 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158977 2.587046 34 H 2.781356 1.089329 2.839847 4.260676 3.137700 35 H 2.172721 4.201323 3.570771 1.090451 2.756849 36 H 2.180768 4.267717 2.729272 1.092730 3.453201 37 H 2.171507 4.724858 4.038340 1.093366 2.723373 38 H 3.236626 2.422260 2.762342 3.796262 3.771565 39 H 3.774077 3.895031 2.132920 3.656860 4.977995 40 H 5.167466 5.105775 3.433306 5.655372 6.482975 41 H 5.645316 5.738288 3.432396 5.414087 7.059276 42 H 5.129770 2.887602 3.960045 6.446127 5.647548 43 H 4.968836 5.511729 7.240144 5.807232 3.512404 44 H 6.537438 4.479822 5.093917 7.346991 7.024445 45 H 6.384040 6.906483 8.651681 6.939545 4.881950 46 H 4.577286 5.181829 6.231835 4.653639 3.718297 47 H 8.327271 8.741102 10.465993 8.688309 6.895611 48 H 7.057954 7.474697 8.593916 7.015645 6.146655 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866499 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800894 4.352645 6.837756 4.569115 5.043401 22 C 6.691859 7.346470 1.374757 8.042654 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844909 1.474388 9.298039 9.216261 25 C 4.952641 4.418289 7.270849 5.637820 5.159936 26 C 9.160844 9.208743 2.518007 10.530100 10.575908 27 C 8.135052 7.619928 2.489249 9.445303 8.997584 28 C 10.354914 10.202236 3.790254 11.718124 11.583956 29 C 9.456152 8.788660 3.771493 10.750180 10.157305 30 C 10.496200 10.022490 4.287725 11.826987 11.402491 31 C 11.842531 11.241086 5.720094 13.159601 12.612420 32 H 2.750736 3.857301 4.323177 3.978580 4.823990 33 H 4.149828 4.513290 3.628367 5.486150 5.771442 34 H 2.902044 4.139862 4.791165 4.181590 5.135334 35 H 4.588931 3.870993 4.121355 5.613341 5.026838 36 H 3.402008 3.024751 5.370349 4.186850 3.872567 37 H 4.571193 4.651744 4.315644 5.534682 5.600019 38 H 4.050794 2.940721 4.957545 5.114390 4.265024 39 H 3.355168 1.083173 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415447 41 H 3.845017 2.168451 8.975961 3.404313 1.083824 42 H 3.721614 4.830639 7.109781 4.414798 5.398656 43 H 7.612514 8.387924 2.218440 8.951148 9.636121 44 H 5.844296 4.979466 7.978429 6.428699 5.631602 45 H 9.289272 9.603512 2.749892 10.658813 10.943131 46 H 7.369405 6.657702 2.675478 8.636604 8.025463 47 H 11.288135 11.233556 4.665552 12.659228 12.613416 48 H 9.790307 8.865488 4.638583 11.031551 10.203258 21 22 23 24 25 21 C 0.000000 22 C 6.926646 0.000000 23 C 5.116590 8.889540 0.000000 24 C 7.804301 2.546450 9.844818 0.000000 25 C 2.096057 7.722290 5.704804 7.931756 0.000000 26 C 8.866397 3.040587 11.151273 1.406466 9.065436 27 C 7.928768 3.785779 9.802052 1.406135 7.695652 28 C 9.885527 4.426587 12.256473 2.431518 9.867134 29 C 9.051191 4.970841 11.038174 2.431243 8.620583 30 C 9.976755 5.237714 12.213625 2.813532 9.671283 31 C 11.193333 6.646525 13.486265 4.245916 10.733954 32 H 4.986675 4.229907 4.847638 5.704627 6.082908 33 H 3.212807 3.871117 6.152574 4.633051 3.882067 34 H 2.658148 4.642344 5.125876 6.040104 4.151326 35 H 6.441964 4.883771 5.769508 4.927689 6.570759 36 H 6.205532 5.795621 4.359816 6.424049 6.645257 37 H 7.051431 4.633138 5.967355 5.385290 7.643519 38 H 3.709969 5.718072 5.167903 5.629199 3.182083 39 H 4.733815 7.337599 3.378697 7.476991 4.359053 40 H 5.075414 8.535146 2.164661 10.006481 6.379537 41 H 5.829385 9.484965 2.145790 9.896386 5.632464 42 H 1.080850 6.991679 5.196261 8.194209 3.154959 43 H 7.673276 1.079819 9.861361 2.953572 8.536809 44 H 3.140449 8.543305 6.307209 8.497094 1.081039 45 H 9.046811 2.744145 11.396688 2.166608 9.473486 46 H 7.308904 4.047838 8.896062 2.148702 6.968644 47 H 10.748493 5.087277 13.247573 3.414329 10.789943 48 H 9.353679 5.911644 11.188447 3.414062 8.691099 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730401 2.459782 2.460979 1.432386 32 H 6.832356 6.153848 8.101093 7.535758 8.417275 33 H 5.733594 4.909823 6.823652 6.145423 7.008897 34 H 7.083165 6.476389 8.293718 7.780493 8.610056 35 H 6.262588 4.725512 7.206773 5.914051 7.064967 36 H 7.717645 6.398414 8.780460 7.641845 8.755379 37 H 6.541077 5.591867 7.645957 6.848132 7.787935 38 H 6.965570 5.254176 7.809360 6.323654 7.537077 39 H 8.870154 7.072757 9.756060 8.149025 9.442422 40 H 11.179337 10.263185 12.416457 11.595532 12.615824 41 H 11.280764 9.549404 12.217303 10.632515 11.929679 42 H 9.188285 8.482268 10.289046 9.661955 10.512505 43 H 2.932047 4.329683 4.271318 5.333239 5.317433 44 H 9.627854 8.110129 10.315959 8.910255 9.992713 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878329 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820532 0.000000 33 H 8.324194 3.271140 0.000000 34 H 9.969280 2.631998 1.779506 0.000000 35 H 8.310309 3.063919 4.262852 4.761369 0.000000 36 H 10.038574 2.504685 4.730625 4.559516 1.776004 37 H 9.102763 2.483430 4.864425 4.903140 1.774367 38 H 8.700182 4.050710 2.602132 3.472970 3.491866 39 H 10.592187 4.314119 4.552821 4.598604 3.559434 40 H 13.975275 4.506071 6.160859 4.660338 6.484499 41 H 13.077560 5.801475 6.627303 6.136242 5.586595 42 H 11.776151 4.948293 3.598870 2.560376 6.873851 43 H 6.655950 5.164322 4.722180 5.433218 5.936488 44 H 10.955842 7.016595 4.777118 5.203772 7.172631 45 H 4.590949 6.867882 5.948205 7.113217 6.724910 46 H 4.608234 5.582581 4.415944 5.965882 3.871635 47 H 2.679505 8.980840 7.715713 9.136386 8.224895 48 H 2.681522 8.061395 6.627465 8.296594 6.131036 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830394 0.000000 39 H 3.164186 4.713444 2.454635 0.000000 40 H 4.993430 6.183438 6.090258 4.956631 0.000000 41 H 4.535134 6.302393 4.815642 2.503486 4.302640 42 H 6.467756 7.226494 4.536985 5.388230 4.703635 43 H 6.827652 5.588283 6.718543 8.400808 9.375073 44 H 7.335237 8.394379 3.709961 4.758054 7.204995 45 H 8.026197 6.748444 7.500476 9.376261 11.218906 46 H 5.569712 4.982343 4.337295 6.054060 9.507610 47 H 9.765354 8.558232 8.841810 10.813932 13.319385 48 H 7.888238 7.263553 6.398518 8.119477 11.935415 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531269 7.666837 0.000000 44 H 5.920339 4.170250 9.359248 0.000000 45 H 11.718157 9.245929 2.271312 10.118197 0.000000 46 H 8.531375 7.927089 4.798482 7.359672 4.300288 47 H 13.268177 11.104750 4.721835 11.244973 2.456554 48 H 10.575629 10.055168 6.354246 8.860133 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565373657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2272. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2272 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2272. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1630 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000294 -0.000000724 -0.000000540 2 9 0.000000142 -0.000000856 -0.000000162 3 9 -0.000000115 -0.000000111 -0.000000174 4 8 -0.000000150 0.000000471 0.000000199 5 7 -0.000000167 -0.000000142 0.000000604 6 7 -0.000000041 -0.000000053 -0.000000240 7 7 -0.000000470 -0.000000159 0.000001189 8 7 -0.000000463 -0.000000352 0.000001352 9 7 -0.000000205 0.000001200 0.000000151 10 6 -0.000000075 -0.000000067 0.000000123 11 6 0.000000202 -0.000000186 -0.000000561 12 6 -0.000000057 -0.000000315 0.000000230 13 6 -0.000000039 -0.000000124 -0.000000005 14 6 0.000000096 0.000000311 -0.000000734 15 6 0.000000041 -0.000000201 -0.000000607 16 6 0.000000312 -0.000000392 -0.000000297 17 6 -0.000000002 0.000000324 0.000000103 18 6 0.000000383 -0.000000112 -0.000000135 19 6 -0.000000173 -0.000000492 -0.000000331 20 6 -0.000000022 0.000000313 -0.000000019 21 6 0.000000097 -0.000001024 0.000001056 22 6 0.000000086 -0.000000594 -0.000000602 23 6 0.000000245 -0.000000093 0.000000121 24 6 0.000000006 0.000000108 -0.000000347 25 6 0.000000073 -0.000000191 0.000001178 26 6 0.000000021 0.000000005 -0.000000415 27 6 -0.000000031 0.000000554 0.000000021 28 6 -0.000000065 0.000000245 -0.000000311 29 6 -0.000000082 0.000000854 0.000000036 30 6 -0.000000045 0.000000687 -0.000000017 31 6 0.000000079 0.000001002 -0.000000077 32 1 0.000000208 -0.000000511 -0.000000557 33 1 -0.000000114 -0.000000377 0.000000371 34 1 0.000000006 -0.000000782 0.000000233 35 1 0.000000114 0.000000543 -0.000000662 36 1 0.000000152 0.000000303 -0.000000830 37 1 0.000000268 0.000000131 -0.000001125 38 1 -0.000000054 0.000000320 0.000000455 39 1 -0.000000107 0.000000593 0.000000140 40 1 0.000000172 -0.000000785 -0.000000226 41 1 -0.000000069 0.000000604 0.000000085 42 1 -0.000000213 -0.000001011 0.000000988 43 1 0.000000200 -0.000000783 -0.000000587 44 1 -0.000000453 0.000000243 0.000001589 45 1 0.000000133 -0.000000414 -0.000000403 46 1 -0.000000065 0.000000721 -0.000000100 47 1 0.000000071 0.000000110 -0.000000257 48 1 -0.000000125 0.000001210 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001589 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000070 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 18 108 DE= 1.91D-11 DEPred=-2.19D-11 R=-8.70D-01 Trust test=-8.70D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00126 0.00241 0.00302 0.00459 0.00573 Eigenvalues --- 0.00713 0.00962 0.01211 0.01421 0.01451 Eigenvalues --- 0.01749 0.01827 0.01929 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02126 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02383 Eigenvalues --- 0.02445 0.02668 0.02739 0.02885 0.03815 Eigenvalues --- 0.04727 0.04874 0.05194 0.05530 0.05607 Eigenvalues --- 0.05624 0.05823 0.05946 0.06417 0.07202 Eigenvalues --- 0.07785 0.08083 0.08295 0.09425 0.12231 Eigenvalues --- 0.14135 0.15153 0.15197 0.15952 0.15996 Eigenvalues --- 0.16001 0.16006 0.16009 0.16013 0.16016 Eigenvalues --- 0.16020 0.16106 0.16113 0.16449 0.17400 Eigenvalues --- 0.18060 0.18728 0.20159 0.20960 0.21975 Eigenvalues --- 0.22441 0.22782 0.23039 0.23995 0.24083 Eigenvalues --- 0.24186 0.24474 0.24864 0.24935 0.25051 Eigenvalues --- 0.25151 0.25709 0.25770 0.26152 0.26513 Eigenvalues --- 0.27015 0.27351 0.28231 0.29157 0.30763 Eigenvalues --- 0.31875 0.32001 0.33304 0.34196 0.34433 Eigenvalues --- 0.34537 0.34661 0.34728 0.34859 0.35208 Eigenvalues --- 0.35316 0.35437 0.35504 0.35538 0.35576 Eigenvalues --- 0.35654 0.35707 0.35750 0.36020 0.36161 Eigenvalues --- 0.36217 0.40412 0.40965 0.41757 0.42016 Eigenvalues --- 0.42492 0.42949 0.44020 0.44791 0.45476 Eigenvalues --- 0.45717 0.46162 0.46679 0.47013 0.47133 Eigenvalues --- 0.47267 0.48035 0.49214 0.49569 0.51032 Eigenvalues --- 0.51479 0.53012 0.53614 0.54862 0.59490 Eigenvalues --- 0.62322 0.64152 1.25507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.88027820D-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: 0.44282 0.55718 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 -0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 -0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 -0.00000 0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 -0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.489914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801153 2.573663 2 9 0 -3.571808 -1.088439 1.762073 3 9 0 -7.055757 -1.114349 -1.388148 4 8 0 -0.881493 0.248945 -1.298831 5 7 0 -2.097697 2.061156 0.693435 6 7 0 1.545451 -1.031313 0.247029 7 7 0 -1.780921 2.763223 -0.430086 8 7 0 -3.429269 3.811261 0.714036 9 7 0 8.644193 1.043169 -1.642080 10 6 0 -1.567085 -0.226785 -0.158141 11 6 0 -0.895875 -1.588491 0.252270 12 6 0 -1.417775 0.807712 0.993753 13 6 0 -3.056457 -0.467852 -0.479199 14 6 0 -0.813845 -2.555114 -0.943461 15 6 0 0.473757 -1.417741 0.869461 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549059 -0.283555 -1.777165 18 6 0 2.657254 -1.002421 1.071294 19 6 0 -5.327665 -1.107732 0.209038 20 6 0 -4.888880 -0.495663 -2.100925 21 6 0 -3.082338 2.703239 1.354405 22 6 0 2.414600 -1.387444 2.368534 23 6 0 -5.757331 -0.904313 -1.097021 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610169 3.797929 -0.369593 26 6 0 5.138486 -0.616785 1.258712 27 6 0 4.007946 -0.103758 -0.816668 28 6 0 6.344634 -0.202500 0.711605 29 6 0 5.210084 0.312383 -1.373805 30 6 0 6.390329 0.267277 -0.612928 31 6 0 7.633470 0.695266 -1.181394 32 1 0 -1.542248 -2.027671 1.017394 33 1 0 -0.355615 1.018407 1.134294 34 1 0 -1.835898 0.425651 1.924259 35 1 0 -0.157222 -2.147931 -1.712962 36 1 0 -1.803880 -2.721140 -1.375115 37 1 0 -0.415027 -3.519412 -0.617081 38 1 0 -1.049491 1.210162 -1.366277 39 1 0 -2.849504 0.027239 -2.543515 40 1 0 -6.008121 -1.427825 0.988356 41 1 0 -5.258939 -0.349803 -3.109119 42 1 0 -3.501924 2.336896 2.280675 43 1 0 3.102666 -1.446918 3.198617 44 1 0 -2.616098 4.564915 -1.131396 45 1 0 5.127369 -0.983308 2.279627 46 1 0 3.094397 -0.070035 -1.398067 47 1 0 7.254708 -0.241886 1.300145 48 1 0 5.242815 0.673978 -2.395838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.289000 6.323613 0.000000 5 N 5.154887 3.637986 6.244932 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149413 4.799496 7 N 6.022557 4.779973 6.616444 2.808074 1.362184 8 N 7.241514 5.012560 6.467783 4.820050 2.199176 9 N 9.388879 12.859342 15.849535 9.564900 11.039887 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392177 2.404639 3.867677 12 C 3.742961 2.970785 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052217 4.329675 16 C 5.260096 1.363208 3.601203 3.752051 3.504370 17 C 6.303253 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267837 10.020178 4.439160 5.669025 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039658 3.844814 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195341 5.921117 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643281 11.181130 5.223400 6.599258 25 C 7.163515 5.417133 6.703072 4.055501 2.099770 26 C 4.730119 8.737566 12.488115 6.597778 7.736489 27 C 4.997736 8.066731 11.124450 4.925799 6.651777 28 C 6.107512 10.011203 13.594518 7.514158 8.740562 29 C 6.318623 9.429616 12.348548 6.092369 7.793289 30 C 6.798876 10.330671 13.539094 7.304122 8.773321 31 C 8.227312 11.721939 14.801718 8.527462 10.003812 32 H 2.781433 2.357078 6.084371 3.314283 4.139080 33 H 3.353845 3.895741 7.470158 2.605516 2.077626 34 H 3.475205 2.309146 6.371072 3.366068 2.063576 35 H 4.395668 4.985758 6.983092 2.537930 5.222317 36 H 4.792828 3.953888 5.492191 3.110952 5.218773 37 H 3.807225 4.640611 7.104799 3.857835 5.974243 38 H 5.275996 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941738 3.465075 6.164501 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243117 6.754724 44 H 8.099238 6.422301 7.213219 4.654512 3.141266 45 H 4.460954 8.715193 12.723926 7.101424 7.999146 46 H 4.925316 7.447276 10.203740 3.989900 5.989507 47 H 6.807331 10.869382 14.586895 8.555312 9.650884 48 H 7.140770 9.904136 12.468698 6.236284 8.083996 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633108 10.635343 12.608810 0.000000 10 C 3.240263 3.009955 4.531472 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566555 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474083 4.457983 11.854985 1.542537 14 C 3.050494 5.429872 7.079440 10.143480 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733544 12.950512 2.585603 17 C 5.532679 3.771444 4.794575 12.265962 2.559821 18 C 1.384325 6.010958 7.768200 6.884059 4.467456 19 C 6.873645 5.288872 5.296736 14.257132 3.879800 20 C 6.870256 4.803275 5.348276 13.628008 3.857593 21 C 6.048933 2.209455 1.325951 12.216639 3.628888 22 C 2.320136 6.531670 7.994668 7.797482 4.856442 23 C 7.426521 5.450455 5.562053 14.542822 4.347264 24 C 2.461847 6.697406 8.586078 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656268 4.163058 26 C 3.755695 7.883825 9.659747 4.843554 6.864712 27 C 2.838254 6.471477 8.542985 4.846807 5.615137 28 C 4.892333 8.724885 10.565958 3.518450 7.959419 29 C 4.226365 7.468024 9.551945 3.521238 6.906415 30 C 5.089077 8.545906 10.523553 2.596356 7.985698 31 C 6.487330 9.668075 11.648446 1.163970 9.303088 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933026 2.742839 4.174207 9.418355 2.165306 34 H 4.045907 3.318163 3.932662 11.087488 2.198709 35 H 2.826216 5.329315 7.218627 9.362320 2.845344 36 H 4.087161 5.565236 7.048312 11.108714 2.785481 37 H 3.283412 6.432118 8.037182 10.194960 3.518417 38 H 3.789549 1.955363 4.093502 9.699044 1.947386 39 H 5.312560 3.618572 5.026588 11.573667 2.720136 40 H 7.600213 6.119320 5.845831 15.090238 4.741281 41 H 7.617605 5.381891 5.939583 14.049542 4.727916 42 H 6.399729 3.239110 2.152532 12.829259 4.032850 43 H 3.362963 7.398797 8.745728 7.767972 5.879041 44 H 7.108889 2.106050 2.152872 11.809218 5.000804 45 H 4.118725 8.312852 9.932523 5.643974 7.164548 46 H 2.455531 5.721282 7.879318 5.665598 4.826117 47 H 5.858999 9.678170 11.441979 3.498388 8.941524 48 H 4.854201 7.586963 9.732364 3.503401 7.224501 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459647 5.944433 4.303327 2.231791 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663141 6.170618 5.464747 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554168 24 C 4.957893 5.563965 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714459 8.378521 6.636033 4.748974 27 C 5.233977 5.791963 7.081824 5.410627 4.130384 28 C 7.386267 7.832951 9.479923 7.714782 5.997410 29 C 6.598499 7.055437 8.351334 6.685467 5.518910 30 C 7.568435 7.989992 9.476289 7.744370 6.327921 31 C 8.945428 9.309616 10.775920 9.054210 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960046 6.446129 5.647553 43 H 4.968836 5.511730 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384034 6.906528 8.651694 6.939517 4.881947 46 H 4.577291 5.181789 6.231820 4.653670 3.718299 47 H 8.327268 8.741137 10.466004 8.688288 6.895609 48 H 7.057958 7.474669 8.593905 7.015666 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352643 6.837762 4.569120 5.043399 22 C 6.691861 7.346470 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474387 9.298041 9.216260 25 C 4.952647 4.418290 7.270850 5.637828 5.159939 26 C 9.160852 9.208748 2.518006 10.530107 10.575912 27 C 8.135045 7.619921 2.489249 9.445298 8.997578 28 C 10.354922 10.202240 3.790253 11.718130 11.583959 29 C 9.456147 8.788654 3.771493 10.750175 10.157299 30 C 10.496201 10.022489 4.287725 11.826988 11.402489 31 C 11.842532 11.241085 5.720094 13.159602 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791175 4.181588 5.135330 35 H 4.588928 3.870991 4.121353 5.613339 5.026837 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571191 4.651744 4.315642 5.534680 5.600019 38 H 4.050796 2.940724 4.957543 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830637 7.109790 4.414801 5.398653 43 H 7.612515 8.387924 2.218439 8.951151 9.636121 44 H 5.844303 4.979467 7.978428 6.428707 5.631605 45 H 9.289286 9.603521 2.749891 10.658824 10.943138 46 H 7.369391 6.657688 2.675478 8.636592 8.025452 47 H 11.288146 11.233564 4.665551 12.659238 12.613422 48 H 9.790296 8.865477 4.638582 11.031542 10.203249 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116592 8.889541 0.000000 24 C 7.804308 2.546449 9.844818 0.000000 25 C 2.096058 7.722288 5.704810 7.931757 0.000000 26 C 8.866435 3.040588 11.151278 1.406466 9.065470 27 C 7.928740 3.785777 9.802046 1.406135 7.695614 28 C 9.885561 4.426587 12.256477 2.431518 9.867164 29 C 9.051165 4.970839 11.038168 2.431243 8.620548 30 C 9.976760 5.237713 12.213624 2.813532 9.671281 31 C 11.193337 6.646524 13.486265 4.245916 10.733950 32 H 4.986679 4.229907 4.847640 5.704626 6.082910 33 H 3.212807 3.871119 6.152573 4.633060 3.882066 34 H 2.658149 4.642352 5.125873 6.040115 4.151326 35 H 6.441963 4.883771 5.769505 4.927686 6.570756 36 H 6.205532 5.795621 4.359814 6.424046 6.645257 37 H 7.051432 4.633138 5.967353 5.385285 7.643518 38 H 3.709967 5.718067 5.167907 5.629197 3.182080 39 H 4.733812 7.337598 3.378697 7.476990 4.359050 40 H 5.075420 8.535148 2.164661 10.006483 6.379545 41 H 5.829383 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991687 5.196260 8.194220 3.154959 43 H 7.673278 1.079819 9.861363 2.953571 8.536804 44 H 3.140449 8.543302 6.307216 8.497093 1.081039 45 H 9.046875 2.744147 11.396696 2.166607 9.473546 46 H 7.308844 4.047836 8.896052 2.148702 6.968571 47 H 10.748545 5.087279 13.247580 3.414328 10.789992 48 H 9.353631 5.911642 11.188438 3.414062 8.691036 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535759 8.417274 33 H 5.733628 4.909803 6.823681 6.145408 7.008905 34 H 7.083196 6.476377 8.293745 7.780483 8.610064 35 H 6.262570 4.725527 7.206758 5.914064 7.064965 36 H 7.717630 6.398427 8.780446 7.641856 8.755377 37 H 6.541051 5.591888 7.645935 6.848150 7.787933 38 H 6.965584 5.254153 7.809372 6.323634 7.537074 39 H 8.870158 7.072749 9.756063 8.149018 9.442420 40 H 11.179344 10.263179 12.416464 11.595527 12.615825 41 H 11.280766 9.549399 12.217305 10.632509 11.929677 42 H 9.188326 8.482244 10.289083 9.661934 10.512513 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627887 8.110087 10.315988 8.910215 9.992709 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820532 0.000000 33 H 8.324201 3.271139 0.000000 34 H 9.969288 2.632000 1.779506 0.000000 35 H 8.310308 3.063919 4.262853 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102761 2.483430 4.864426 4.903142 1.774367 38 H 8.700179 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314122 4.552821 4.598601 3.559433 40 H 13.975276 4.506072 6.160858 4.660336 6.484496 41 H 13.077557 5.801477 6.627302 6.136239 5.586594 42 H 11.776157 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722177 5.433223 5.936488 44 H 10.955836 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867875 5.948257 7.113265 6.724880 46 H 4.608234 5.582586 4.415896 5.965849 3.871671 47 H 2.679506 8.980836 7.715754 9.136424 8.224873 48 H 2.681522 8.061398 6.627435 8.296571 6.131060 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388226 4.703640 43 H 6.827654 5.588286 6.718536 8.400807 9.375076 44 H 7.335237 8.394377 3.709959 4.758052 7.205005 45 H 8.026170 6.748399 7.500501 9.376268 11.218917 46 H 5.569740 4.982389 4.337248 6.054046 9.507599 47 H 9.765333 8.558199 8.841830 10.813938 13.319395 48 H 7.888258 7.263585 6.398485 8.119465 11.935406 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666842 0.000000 44 H 5.920342 4.170250 9.359241 0.000000 45 H 11.718161 9.245996 2.271321 10.118257 0.000000 46 H 8.531365 7.927037 4.798476 7.359594 4.300288 47 H 13.268180 11.104804 4.721837 11.245022 2.456555 48 H 10.575620 10.055125 6.354240 8.860063 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564533124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1630 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000177 -0.000000794 -0.000000570 2 9 0.000000119 -0.000000843 -0.000000251 3 9 0.000000020 -0.000000095 -0.000000123 4 8 -0.000000053 0.000000343 0.000000153 5 7 -0.000000237 -0.000000357 0.000000876 6 7 -0.000000003 0.000000003 -0.000000333 7 7 -0.000000163 0.000000014 0.000000886 8 7 -0.000000259 -0.000000611 0.000001467 9 7 -0.000000185 0.000001180 0.000000136 10 6 -0.000000015 -0.000000082 -0.000000034 11 6 0.000000137 -0.000000177 -0.000000456 12 6 -0.000000036 -0.000000473 0.000000333 13 6 -0.000000006 -0.000000073 -0.000000035 14 6 0.000000168 0.000000255 -0.000000783 15 6 0.000000230 -0.000000209 -0.000000483 16 6 0.000000103 -0.000000466 -0.000000100 17 6 -0.000000019 0.000000305 0.000000063 18 6 0.000000015 -0.000000137 -0.000000473 19 6 0.000000109 -0.000000481 -0.000000137 20 6 -0.000000014 0.000000315 0.000000000 21 6 -0.000000221 -0.000000620 0.000000998 22 6 0.000000187 -0.000000601 -0.000000421 23 6 0.000000012 -0.000000086 -0.000000111 24 6 0.000000102 0.000000136 -0.000000230 25 6 -0.000000327 -0.000000050 0.000001336 26 6 0.000000112 -0.000000014 -0.000000293 27 6 -0.000000054 0.000000579 -0.000000174 28 6 0.000000007 0.000000259 -0.000000223 29 6 -0.000000038 0.000000851 -0.000000034 30 6 -0.000000045 0.000000692 -0.000000071 31 6 -0.000000032 0.000000997 -0.000000002 32 1 0.000000175 -0.000000452 -0.000000585 33 1 -0.000000026 -0.000000391 0.000000376 34 1 0.000000015 -0.000000768 0.000000231 35 1 0.000000096 0.000000538 -0.000000652 36 1 0.000000167 0.000000311 -0.000000797 37 1 0.000000241 0.000000181 -0.000001107 38 1 -0.000000149 0.000000367 0.000000458 39 1 -0.000000091 0.000000608 0.000000127 40 1 0.000000124 -0.000000787 -0.000000253 41 1 -0.000000076 0.000000608 0.000000073 42 1 -0.000000088 -0.000001001 0.000000848 43 1 0.000000217 -0.000000806 -0.000000509 44 1 -0.000000387 0.000000172 0.000001587 45 1 0.000000129 -0.000000346 -0.000000453 46 1 -0.000000055 0.000000687 -0.000000082 47 1 0.000000054 0.000000136 -0.000000258 48 1 -0.000000137 0.000001182 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001587 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000019 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 18 109 DE= 1.36D-11 DEPred=-2.49D-11 R=-5.48D-01 Trust test=-5.48D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00108 0.00240 0.00321 0.00468 0.00565 Eigenvalues --- 0.00714 0.00960 0.01215 0.01421 0.01450 Eigenvalues --- 0.01748 0.01836 0.01930 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02152 0.02162 0.02190 0.02196 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02383 Eigenvalues --- 0.02445 0.02666 0.02722 0.02891 0.03814 Eigenvalues --- 0.04734 0.04871 0.05197 0.05530 0.05603 Eigenvalues --- 0.05625 0.05820 0.05939 0.06442 0.07256 Eigenvalues --- 0.07794 0.08078 0.08307 0.09426 0.12265 Eigenvalues --- 0.13853 0.15179 0.15254 0.15945 0.15995 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16021 0.16105 0.16112 0.16440 0.17415 Eigenvalues --- 0.18085 0.18762 0.19994 0.20783 0.21969 Eigenvalues --- 0.22426 0.22765 0.23082 0.23959 0.24113 Eigenvalues --- 0.24155 0.24475 0.24849 0.24911 0.25029 Eigenvalues --- 0.25148 0.25710 0.25769 0.26129 0.26548 Eigenvalues --- 0.27012 0.27352 0.28230 0.29163 0.30752 Eigenvalues --- 0.31793 0.32000 0.33213 0.34220 0.34433 Eigenvalues --- 0.34537 0.34658 0.34728 0.34858 0.35200 Eigenvalues --- 0.35294 0.35437 0.35504 0.35537 0.35569 Eigenvalues --- 0.35654 0.35707 0.35757 0.36007 0.36143 Eigenvalues --- 0.36209 0.40399 0.40967 0.41772 0.42001 Eigenvalues --- 0.42418 0.42949 0.43880 0.44666 0.45473 Eigenvalues --- 0.45723 0.46172 0.46714 0.46965 0.47122 Eigenvalues --- 0.47254 0.47928 0.49107 0.49437 0.51219 Eigenvalues --- 0.51490 0.52933 0.53615 0.54842 0.59466 Eigenvalues --- 0.62847 0.64157 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.14720861D-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: 0.87065 0.12935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 -0.00000 0.00000 -0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 -0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 -0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 -0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 -0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 -0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 -0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 -0.00000 0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 -0.00000 0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 -0.00000 0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 -0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 -0.00000 0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 -0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 -0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 -0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 -0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 -0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 -0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 -0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 -0.00000 0.00000 0.00000 2.65501 R50 2.04961 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-0.00000 0.00000 0.00000 0.00192 D80 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D81 -0.00089 0.00000 -0.00000 0.00000 0.00000 -0.00089 D82 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 D83 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00825 0.00000 0.00000 -0.00000 -0.00000 -0.00825 D85 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D86 -3.13631 0.00000 -0.00000 0.00000 -0.00000 -3.13631 D87 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D88 0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00084 D89 -3.05556 -0.00000 -0.00001 -0.00000 -0.00001 -3.05556 D90 0.08702 -0.00000 -0.00001 -0.00000 -0.00001 0.08701 D91 0.09065 -0.00000 -0.00001 -0.00000 -0.00001 0.09064 D92 -3.04996 -0.00000 -0.00001 -0.00000 -0.00001 -3.04997 D93 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 -0.00000 0.00000 -0.00000 0.00000 0.00182 D95 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 -0.00000 -0.00000 0.00000 0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 0.00000 3.14112 D98 -0.00231 0.00000 -0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 0.00000 -0.00000 -0.00000 -0.00000 -3.13662 D102 0.01176 -0.00000 -0.00000 0.00000 -0.00000 0.01176 D103 0.00400 0.00000 -0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 -0.00000 0.00000 -0.00000 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 0.00000 3.13289 D112 -0.00549 0.00000 0.00000 -0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 -0.00000 0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 -0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D120 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.682019D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801153 2.573662 2 9 0 -3.571808 -1.088439 1.762072 3 9 0 -7.055757 -1.114348 -1.388148 4 8 0 -0.881493 0.248947 -1.298830 5 7 0 -2.097698 2.061156 0.693437 6 7 0 1.545451 -1.031312 0.247028 7 7 0 -1.780923 2.763224 -0.430084 8 7 0 -3.429271 3.811260 0.714040 9 7 0 8.644194 1.043165 -1.642081 10 6 0 -1.567085 -0.226784 -0.158141 11 6 0 -0.895875 -1.588490 0.252269 12 6 0 -1.417775 0.807711 0.993753 13 6 0 -3.056457 -0.467852 -0.479200 14 6 0 -0.813845 -2.555113 -0.943463 15 6 0 0.473757 -1.417741 0.869460 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549059 -0.283554 -1.777166 18 6 0 2.657254 -1.002421 1.071293 19 6 0 -5.327664 -1.107732 0.209038 20 6 0 -4.888880 -0.495662 -2.100925 21 6 0 -3.082339 2.703238 1.354408 22 6 0 2.414600 -1.387444 2.368533 23 6 0 -5.757331 -0.904312 -1.097022 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610172 3.797929 -0.369589 26 6 0 5.138485 -0.616778 1.258714 27 6 0 4.007948 -0.103766 -0.816671 28 6 0 6.344633 -0.202493 0.711608 29 6 0 5.210087 0.312374 -1.373808 30 6 0 6.390330 0.267275 -0.612928 31 6 0 7.633472 0.695263 -1.181395 32 1 0 -1.542248 -2.027671 1.017392 33 1 0 -0.355615 1.018407 1.134295 34 1 0 -1.835897 0.425650 1.924259 35 1 0 -0.157222 -2.147929 -1.712963 36 1 0 -1.803880 -2.721139 -1.375117 37 1 0 -0.415026 -3.519411 -0.617084 38 1 0 -1.049492 1.210163 -1.366276 39 1 0 -2.849504 0.027241 -2.543516 40 1 0 -6.008121 -1.427825 0.988355 41 1 0 -5.258938 -0.349801 -3.109119 42 1 0 -3.501924 2.336893 2.280679 43 1 0 3.102666 -1.446918 3.198616 44 1 0 -2.616101 4.564916 -1.131391 45 1 0 5.127366 -0.983293 2.279632 46 1 0 3.094400 -0.070048 -1.398072 47 1 0 7.254706 -0.241873 1.300150 48 1 0 5.242819 0.673963 -2.395844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154886 3.637984 6.244932 2.955061 0.000000 6 N 2.575969 5.337130 8.755653 3.149413 4.799497 7 N 6.022557 4.779971 6.616443 2.808075 1.362184 8 N 7.241513 5.012558 6.467782 4.820051 2.199176 9 N 9.388879 12.859343 15.849536 9.564901 11.039891 10 C 3.913955 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742959 2.970784 6.415186 2.419867 1.457261 13 C 5.059761 2.382019 4.151933 2.432295 2.947910 14 C 3.923029 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052217 4.329675 16 C 5.260095 1.363208 3.601203 3.752050 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267837 10.020178 4.439160 5.669025 19 C 6.559977 2.344210 2.353157 4.886991 4.550734 20 C 7.441397 4.124174 2.363510 4.154148 4.704942 21 C 6.039657 3.844812 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195340 5.921116 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643281 11.181130 5.223401 6.599259 25 C 7.163514 5.417132 6.703070 4.055501 2.099770 26 C 4.730119 8.737565 12.488114 6.597777 7.736486 27 C 4.997736 8.066733 11.124451 4.925801 6.651783 28 C 6.107512 10.011202 13.594517 7.514158 8.740560 29 C 6.318624 9.429618 12.348549 6.092372 7.793296 30 C 6.798877 10.330671 13.539095 7.304123 8.773324 31 C 8.227312 11.721940 14.801718 8.527463 10.003815 32 H 2.781433 2.357078 6.084371 3.314283 4.139079 33 H 3.353845 3.895741 7.470158 2.605516 2.077627 34 H 3.475203 2.309146 6.371073 3.366068 2.063576 35 H 4.395668 4.985758 6.983092 2.537930 5.222318 36 H 4.792828 3.953888 5.492190 3.110952 5.218773 37 H 3.807226 4.640611 7.104799 3.857835 5.974242 38 H 5.275995 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896138 40 H 6.953442 2.578651 2.616024 5.858762 5.248940 41 H 8.398245 5.207735 2.602850 4.774691 5.501418 42 H 5.941736 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836721 11.150899 6.243117 6.754723 44 H 8.099237 6.422299 7.213217 4.654513 3.141266 45 H 4.460954 8.715191 12.723925 7.101422 7.999139 46 H 4.925316 7.447279 10.203742 3.989904 5.989518 47 H 6.807331 10.869381 14.586894 8.555310 9.650880 48 H 7.140771 9.904139 12.468700 6.236287 8.084006 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635347 12.608815 0.000000 10 C 3.240264 3.009955 4.531472 10.396397 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566555 2.446062 3.625694 10.404147 1.555421 13 C 4.692808 3.474082 4.457982 11.854986 1.542537 14 C 3.050494 5.429872 7.079440 10.143480 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357267 4.733542 12.950512 2.585603 17 C 5.532678 3.771444 4.794575 12.265963 2.559821 18 C 1.384325 6.010959 7.768201 6.884059 4.467456 19 C 6.873645 5.288870 5.296735 14.257133 3.879799 20 C 6.870256 4.803275 5.348277 13.628009 3.857593 21 C 6.048933 2.209455 1.325951 12.216643 3.628888 22 C 2.320137 6.531670 7.994667 7.797482 4.856442 23 C 7.426522 5.450454 5.562052 14.542822 4.347263 24 C 2.461847 6.697408 8.586080 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656274 4.163058 26 C 3.755695 7.883823 9.659743 4.843554 6.864711 27 C 2.838254 6.471484 8.542993 4.846807 5.615139 28 C 4.892333 8.724884 10.565956 3.518450 7.959418 29 C 4.226365 7.468032 9.551954 3.521238 6.906417 30 C 5.089077 8.545910 10.523556 2.596356 7.985699 31 C 6.487330 9.668080 11.648450 1.163970 9.303089 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933026 2.742840 4.174207 9.418357 2.165306 34 H 4.045906 3.318163 3.932661 11.087490 2.198709 35 H 2.826215 5.329316 7.218627 9.362320 2.845344 36 H 4.087161 5.565236 7.048312 11.108713 2.785481 37 H 3.283412 6.432118 8.037182 10.194959 3.518417 38 H 3.789550 1.955363 4.093503 9.699047 1.947386 39 H 5.312560 3.618572 5.026589 11.573668 2.720136 40 H 7.600213 6.119319 5.845829 15.090239 4.741281 41 H 7.617604 5.381891 5.939584 14.049543 4.727916 42 H 6.399729 3.239110 2.152531 12.829262 4.032850 43 H 3.362963 7.398797 8.745727 7.767973 5.879041 44 H 7.108891 2.106050 2.152872 11.809225 5.000804 45 H 4.118726 8.312846 9.932515 5.643974 7.164546 46 H 2.455530 5.721295 7.879331 5.665598 4.826121 47 H 5.858999 9.678166 11.441974 3.498388 8.941523 48 H 4.854201 7.586975 9.732377 3.503402 7.224504 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947125 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464746 22 C 3.934239 4.625562 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554168 24 C 4.957893 5.563966 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194406 6.714456 8.378520 6.636035 4.748974 27 C 5.233977 5.791968 7.081825 5.410625 4.130384 28 C 7.386267 7.832949 9.479922 7.714784 5.997411 29 C 6.598498 7.055442 8.351336 6.685464 5.518910 30 C 7.568435 7.989994 9.476290 7.744370 6.327922 31 C 8.945428 9.309617 10.775921 9.054210 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647553 43 H 4.968836 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346990 7.024443 45 H 6.384035 6.906522 8.651693 6.939520 4.881947 46 H 4.577291 5.181796 6.231823 4.653665 3.718299 47 H 8.327268 8.741134 10.466003 8.688290 6.895609 48 H 7.057957 7.474675 8.593907 7.015663 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352644 6.837762 4.569119 5.043400 22 C 6.691861 7.346470 1.374757 8.042656 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474388 9.298041 9.216260 25 C 4.952645 4.418290 7.270851 5.637826 5.159938 26 C 9.160851 9.208747 2.518006 10.530107 10.575911 27 C 8.135047 7.619923 2.489249 9.445299 8.997579 28 C 10.354921 10.202240 3.790254 11.718130 11.583959 29 C 9.456148 8.788655 3.771493 10.750177 10.157300 30 C 10.496202 10.022490 4.287725 11.826989 11.402490 31 C 11.842533 11.241086 5.720094 13.159603 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791174 4.181588 5.135331 35 H 4.588928 3.870991 4.121353 5.613339 5.026836 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571191 4.651744 4.315642 5.534680 5.600018 38 H 4.050796 2.940724 4.957544 5.114393 4.265026 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830638 7.109789 4.414800 5.398654 43 H 7.612515 8.387923 2.218439 8.951150 9.636121 44 H 5.844301 4.979467 7.978429 6.428705 5.631604 45 H 9.289285 9.603520 2.749891 10.658823 10.943137 46 H 7.369394 6.657690 2.675478 8.636594 8.025454 47 H 11.288145 11.233563 4.665551 12.659237 12.613421 48 H 9.790298 8.865479 4.638583 11.031544 10.203251 21 22 23 24 25 21 C 0.000000 22 C 6.926649 0.000000 23 C 5.116591 8.889541 0.000000 24 C 7.804309 2.546450 9.844818 0.000000 25 C 2.096058 7.722288 5.704808 7.931759 0.000000 26 C 8.866432 3.040588 11.151277 1.406466 9.065467 27 C 7.928746 3.785777 9.802048 1.406135 7.695623 28 C 9.885558 4.426587 12.256477 2.431518 9.867163 29 C 9.051172 4.970840 11.038170 2.431243 8.620557 30 C 9.976762 5.237713 12.213625 2.813532 9.671285 31 C 11.193340 6.646524 13.486265 4.245917 10.733955 32 H 4.986678 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871118 6.152573 4.633061 3.882066 34 H 2.658149 4.642350 5.125873 6.040114 4.151326 35 H 6.441963 4.883771 5.769505 4.927686 6.570756 36 H 6.205532 5.795621 4.359813 6.424046 6.645257 37 H 7.051432 4.633139 5.967353 5.385285 7.643519 38 H 3.709968 5.718067 5.167906 5.629198 3.182081 39 H 4.733813 7.337598 3.378697 7.476990 4.359051 40 H 5.075419 8.535148 2.164661 10.006483 6.379543 41 H 5.829384 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991685 5.196261 8.194220 3.154959 43 H 7.673277 1.079819 9.861362 2.953571 8.536804 44 H 3.140449 8.543302 6.307215 8.497096 1.081039 45 H 9.046867 2.744147 11.396695 2.166607 9.473539 46 H 7.308856 4.047836 8.896054 2.148702 6.968584 47 H 10.748540 5.087278 13.247579 3.414328 10.789988 48 H 9.353641 5.911642 11.188440 3.414062 8.691050 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832353 6.153849 8.101091 7.535759 8.417274 33 H 5.733624 4.909809 6.823679 6.145413 7.008906 34 H 7.083193 6.476380 8.293743 7.780487 8.610065 35 H 6.262572 4.725524 7.206760 5.914061 7.064965 36 H 7.717631 6.398425 8.780447 7.641854 8.755377 37 H 6.541054 5.591883 7.645937 6.848146 7.787932 38 H 6.965583 5.254158 7.809371 6.323639 7.537076 39 H 8.870157 7.072750 9.756063 8.149020 9.442421 40 H 11.179343 10.263181 12.416463 11.595529 12.615826 41 H 11.280765 9.549400 12.217305 10.632510 11.929678 42 H 9.188322 8.482250 10.289079 9.661940 10.512515 43 H 2.932049 4.329679 4.271318 5.333235 5.317431 44 H 9.627885 8.110097 10.315987 8.910225 9.992714 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324203 3.271140 0.000000 34 H 9.969289 2.631999 1.779506 0.000000 35 H 8.310308 3.063919 4.262853 4.761370 0.000000 36 H 10.038572 2.504685 4.730626 4.559516 1.776004 37 H 9.102760 2.483430 4.864427 4.903142 1.774367 38 H 8.700182 4.050710 2.602131 3.472969 3.491865 39 H 10.592186 4.314122 4.552821 4.598602 3.559433 40 H 13.975277 4.506072 6.160858 4.660336 6.484496 41 H 13.077558 5.801477 6.627302 6.136239 5.586593 42 H 11.776160 4.948297 3.598869 2.560377 6.873851 43 H 6.655948 5.164323 4.722177 5.433222 5.936489 44 H 10.955841 7.016597 4.777118 5.203772 7.172628 45 H 4.590950 6.867876 5.948250 7.113258 6.724884 46 H 4.608234 5.582585 4.415906 5.965856 3.871665 47 H 2.679506 8.980836 7.715750 9.136420 8.224875 48 H 2.681522 8.061398 6.627442 8.296576 6.131056 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536984 5.388227 4.703639 43 H 6.827654 5.588287 6.718536 8.400806 9.375076 44 H 7.335237 8.394378 3.709960 4.758053 7.205003 45 H 8.026174 6.748405 7.500498 9.376267 11.218916 46 H 5.569736 4.982381 4.337256 6.054048 9.507601 47 H 9.765336 8.558202 8.841828 10.813937 13.319394 48 H 7.888255 7.263579 6.398492 8.119467 11.935408 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666840 0.000000 44 H 5.920341 4.170250 9.359242 0.000000 45 H 11.718160 9.245987 2.271320 10.118250 0.000000 46 H 8.531366 7.927047 4.798477 7.359609 4.300288 47 H 13.268180 11.104799 4.721837 11.245019 2.456555 48 H 10.575621 10.055135 6.354241 8.860078 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564355873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3754 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2501 1009. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000215 -0.000000779 -0.000000573 2 9 0.000000123 -0.000000848 -0.000000221 3 9 0.000000027 -0.000000093 -0.000000122 4 8 -0.000000059 0.000000368 0.000000144 5 7 -0.000000151 -0.000000375 0.000000772 6 7 0.000000095 0.000000021 -0.000000342 7 7 -0.000000250 -0.000000002 0.000001008 8 7 -0.000000319 -0.000000478 0.000001409 9 7 -0.000000178 0.000001187 0.000000130 10 6 -0.000000018 -0.000000062 0.000000014 11 6 0.000000124 -0.000000167 -0.000000479 12 6 -0.000000041 -0.000000427 0.000000332 13 6 0.000000011 -0.000000082 -0.000000035 14 6 0.000000157 0.000000253 -0.000000777 15 6 0.000000124 -0.000000240 -0.000000445 16 6 0.000000092 -0.000000464 -0.000000132 17 6 -0.000000032 0.000000306 0.000000055 18 6 0.000000110 -0.000000141 -0.000000370 19 6 0.000000073 -0.000000481 -0.000000174 20 6 -0.000000033 0.000000308 0.000000013 21 6 -0.000000141 -0.000000708 0.000000982 22 6 0.000000179 -0.000000580 -0.000000507 23 6 0.000000044 -0.000000087 -0.000000083 24 6 0.000000062 0.000000132 -0.000000259 25 6 -0.000000267 -0.000000100 0.000001310 26 6 0.000000026 -0.000000031 -0.000000329 27 6 -0.000000060 0.000000562 -0.000000080 28 6 0.000000005 0.000000206 -0.000000116 29 6 -0.000000174 0.000000855 -0.000000076 30 6 -0.000000094 0.000000676 -0.000000051 31 6 0.000000121 0.000001047 -0.000000070 32 1 0.000000181 -0.000000459 -0.000000581 33 1 -0.000000055 -0.000000401 0.000000373 34 1 0.000000021 -0.000000768 0.000000227 35 1 0.000000108 0.000000544 -0.000000664 36 1 0.000000162 0.000000308 -0.000000802 37 1 0.000000248 0.000000165 -0.000001105 38 1 -0.000000141 0.000000356 0.000000456 39 1 -0.000000089 0.000000610 0.000000124 40 1 0.000000132 -0.000000786 -0.000000254 41 1 -0.000000075 0.000000608 0.000000075 42 1 -0.000000123 -0.000001012 0.000000903 43 1 0.000000192 -0.000000801 -0.000000546 44 1 -0.000000400 0.000000177 0.000001599 45 1 0.000000144 -0.000000357 -0.000000456 46 1 -0.000000039 0.000000704 -0.000000084 47 1 0.000000085 0.000000129 -0.000000264 48 1 -0.000000119 0.000001206 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001599 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000022 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 18 110 Trust test= 0.00D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00115 0.00240 0.00305 0.00463 0.00574 Eigenvalues --- 0.00712 0.00961 0.01207 0.01420 0.01452 Eigenvalues --- 0.01748 0.01836 0.01930 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02127 0.02131 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02383 Eigenvalues --- 0.02445 0.02667 0.02730 0.02889 0.03815 Eigenvalues --- 0.04739 0.04878 0.05195 0.05529 0.05606 Eigenvalues --- 0.05623 0.05822 0.05952 0.06431 0.07240 Eigenvalues --- 0.07792 0.08041 0.08299 0.09426 0.12263 Eigenvalues --- 0.14028 0.15195 0.15263 0.15947 0.15995 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16016 Eigenvalues --- 0.16020 0.16107 0.16115 0.16446 0.17402 Eigenvalues --- 0.18065 0.18774 0.20103 0.20994 0.21968 Eigenvalues --- 0.22439 0.22767 0.23078 0.23991 0.24115 Eigenvalues --- 0.24172 0.24473 0.24854 0.24907 0.25031 Eigenvalues --- 0.25157 0.25719 0.25760 0.26155 0.26529 Eigenvalues --- 0.27018 0.27342 0.28233 0.29178 0.30742 Eigenvalues --- 0.31840 0.32007 0.33346 0.34254 0.34435 Eigenvalues --- 0.34537 0.34662 0.34730 0.34860 0.35210 Eigenvalues --- 0.35314 0.35437 0.35510 0.35539 0.35574 Eigenvalues --- 0.35655 0.35708 0.35752 0.36005 0.36145 Eigenvalues --- 0.36225 0.40409 0.40996 0.41894 0.42035 Eigenvalues --- 0.42469 0.42947 0.44062 0.44713 0.45460 Eigenvalues --- 0.45750 0.46162 0.46645 0.46986 0.47137 Eigenvalues --- 0.47228 0.48024 0.49203 0.49462 0.51149 Eigenvalues --- 0.51470 0.53052 0.53615 0.54900 0.59500 Eigenvalues --- 0.62708 0.64186 1.25660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.77293562D-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= 1.14667984D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 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2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 -0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 -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=-4.864418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801140 2.573670 2 9 0 -3.571810 -1.088431 1.762075 3 9 0 -7.055754 -1.114357 -1.388151 4 8 0 -0.881492 0.248944 -1.298829 5 7 0 -2.097699 2.061159 0.693431 6 7 0 1.545451 -1.031312 0.247032 7 7 0 -1.780925 2.763223 -0.430093 8 7 0 -3.429276 3.811260 0.714026 9 7 0 8.644193 1.043167 -1.642082 10 6 0 -1.567085 -0.226784 -0.158139 11 6 0 -0.895875 -1.588489 0.252276 12 6 0 -1.417776 0.807716 0.993752 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813844 -2.555116 -0.943452 15 6 0 0.473757 -1.417736 0.869466 16 6 0 -3.985249 -0.883652 0.479317 17 6 0 -3.549056 -0.283562 -1.777167 18 6 0 2.657255 -1.002418 1.071296 19 6 0 -5.327664 -1.107732 0.209037 20 6 0 -4.888876 -0.495672 -2.100927 21 6 0 -3.082342 2.703241 1.354399 22 6 0 2.414601 -1.387433 2.368539 23 6 0 -5.757329 -0.904318 -1.097023 24 6 0 3.950186 -0.573004 0.507601 25 6 0 -2.610175 3.797927 -0.369602 26 6 0 5.138494 -0.616822 1.258699 27 6 0 4.007939 -0.103724 -0.816655 28 6 0 6.344642 -0.202537 0.711592 29 6 0 5.210078 0.312417 -1.373793 30 6 0 6.390329 0.267276 -0.612929 31 6 0 7.633471 0.695265 -1.181396 32 1 0 -1.542248 -2.027666 1.017400 33 1 0 -0.355616 1.018412 1.134292 34 1 0 -1.835898 0.425657 1.924259 35 1 0 -0.157221 -2.147934 -1.712954 36 1 0 -1.803879 -2.721144 -1.375105 37 1 0 -0.415025 -3.519412 -0.617069 38 1 0 -1.049492 1.210159 -1.366279 39 1 0 -2.849500 0.027230 -2.543517 40 1 0 -6.008122 -1.427822 0.988356 41 1 0 -5.258933 -0.349816 -3.109123 42 1 0 -3.501927 2.336899 2.280670 43 1 0 3.102666 -1.446898 3.198623 44 1 0 -2.616105 4.564911 -1.131407 45 1 0 5.127382 -0.983376 2.279603 46 1 0 3.094385 -0.069974 -1.398045 47 1 0 7.254721 -0.241952 1.300121 48 1 0 5.242804 0.674039 -2.395817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676221 4.288999 6.323613 0.000000 5 N 5.154884 3.637983 6.244933 2.955061 0.000000 6 N 2.575969 5.337132 8.755652 3.149411 4.799499 7 N 6.022555 4.779969 6.616443 2.808075 1.362184 8 N 7.241511 5.012554 6.467782 4.820051 2.199176 9 N 9.388878 12.859343 15.849534 9.564898 11.039890 10 C 3.913955 2.906644 5.694401 1.413339 2.498280 11 C 2.854686 3.112905 6.392176 2.404640 3.867677 12 C 3.742958 2.970784 6.415187 2.419866 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947910 14 C 3.923030 4.132482 6.421447 2.827299 5.063364 15 C 1.768805 4.155935 7.866537 3.052216 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504368 17 C 6.303253 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267840 10.020177 4.439158 5.669028 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441397 4.124174 2.363510 4.154148 4.704943 21 C 6.039655 3.844809 6.154968 4.231659 1.348581 22 C 1.725638 6.024476 10.191904 5.195338 5.921117 23 C 7.526504 3.603448 1.347137 5.014432 5.039114 24 C 4.000754 7.643283 11.181129 5.223399 6.599262 25 C 7.163512 5.417129 6.703069 4.055501 2.099770 26 C 4.730119 8.737574 12.488116 6.597782 7.736511 27 C 4.997735 8.066727 11.124445 4.925789 6.651759 28 C 6.107512 10.011210 13.594519 7.514162 8.740582 29 C 6.318623 9.429612 12.348543 6.092361 7.793274 30 C 6.798876 10.330672 13.539093 7.304120 8.773324 31 C 8.227312 11.721941 14.801716 8.527460 10.003815 32 H 2.781434 2.357079 6.084370 3.314283 4.139079 33 H 3.353843 3.895741 7.470158 2.605515 2.077627 34 H 3.475201 2.309146 6.371075 3.366068 2.063576 35 H 4.395669 4.985758 6.983089 2.537930 5.222318 36 H 4.792829 3.953888 5.492187 3.110954 5.218773 37 H 3.807227 4.640612 7.104797 3.857835 5.974242 38 H 5.275994 4.629492 6.440421 0.978115 2.462792 39 H 6.519094 4.506057 4.508953 2.339116 3.896139 40 H 6.953445 2.578652 2.616023 5.858762 5.248940 41 H 8.398245 5.207735 2.602850 4.774691 5.501419 42 H 5.941734 3.465070 6.164503 4.902964 2.137105 43 H 2.458085 6.836724 11.150900 6.243113 6.754721 44 H 8.099236 6.422296 7.213215 4.654513 3.141266 45 H 4.460954 8.715205 12.723929 7.101433 7.999183 46 H 4.925315 7.447266 10.203732 3.989881 5.989469 47 H 6.807331 10.869393 14.586898 8.555319 9.650915 48 H 7.140770 9.904129 12.468691 6.236271 8.083968 6 7 8 9 10 6 N 0.000000 7 N 5.091343 0.000000 8 N 6.958197 2.263725 0.000000 9 N 7.633109 10.635347 12.608815 0.000000 10 C 3.240264 3.009955 4.531471 10.396396 0.000000 11 C 2.504106 4.492921 5.982359 10.076066 1.572642 12 C 3.566557 2.446062 3.625694 10.404147 1.555421 13 C 4.692808 3.474081 4.457981 11.854984 1.542536 14 C 3.050492 5.429872 7.079439 10.143480 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537544 4.357266 4.733540 12.950512 2.585603 17 C 5.532677 3.771444 4.794576 12.265960 2.559821 18 C 1.384324 6.010962 7.768204 6.884059 4.467456 19 C 6.873645 5.288869 5.296733 14.257131 3.879799 20 C 6.870254 4.803275 5.348277 13.628005 3.857593 21 C 6.048936 2.209455 1.325951 12.216643 3.628888 22 C 2.320137 6.531671 7.994668 7.797481 4.856442 23 C 7.426520 5.450453 5.562051 14.542820 4.347264 24 C 2.461847 6.697411 8.586084 5.409885 5.568066 25 C 6.400861 1.327376 1.358438 11.656274 4.163058 26 C 3.755693 7.883850 9.659776 4.843554 6.864718 27 C 2.838256 6.471458 8.542965 4.846807 5.615130 28 C 4.892332 8.724908 10.565985 3.518451 7.959425 29 C 4.226366 7.468008 9.551928 3.521239 6.906409 30 C 5.089077 8.545910 10.523558 2.596356 7.985698 31 C 6.487331 9.668080 11.648451 1.163970 9.303088 32 H 3.334677 5.010471 6.143775 10.966606 2.150741 33 H 2.933029 2.742840 4.174207 9.418356 2.165306 34 H 4.045908 3.318163 3.932661 11.087489 2.198709 35 H 2.826213 5.329316 7.218627 9.362321 2.845344 36 H 4.087159 5.565236 7.048311 11.108714 2.785482 37 H 3.283409 6.432118 8.037181 10.194960 3.518417 38 H 3.789552 1.955363 4.093503 9.699046 1.947386 39 H 5.312558 3.618573 5.026591 11.573664 2.720136 40 H 7.600213 6.119317 5.845827 15.090239 4.741281 41 H 7.617602 5.381891 5.939585 14.049539 4.727916 42 H 6.399731 3.239110 2.152532 12.829262 4.032850 43 H 3.362963 7.398795 8.745726 7.767971 5.879039 44 H 7.108893 2.106050 2.152872 11.809225 5.000803 45 H 4.118722 8.312891 9.932570 5.643975 7.164559 46 H 2.455534 5.721240 7.879275 5.665598 4.826102 47 H 5.858998 9.678203 11.442020 3.498388 8.941533 48 H 4.854203 7.586931 9.732330 3.503402 7.224491 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856924 4.507792 17 C 3.586201 3.662134 1.400478 3.651907 4.947124 18 C 3.693102 4.459649 5.944433 4.303325 2.231790 19 C 4.457999 4.424019 2.457947 4.878291 5.847115 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934240 4.625562 6.236000 4.770285 2.452552 23 C 5.091408 5.112154 2.804804 5.214092 6.554167 24 C 4.957893 5.563968 7.076571 5.360065 3.595841 25 C 5.686742 3.495985 4.290461 6.627010 6.184583 26 C 6.194403 6.714476 8.378525 6.636022 4.748973 27 C 5.233978 5.791950 7.081818 5.410637 4.130385 28 C 7.386265 7.832966 9.479927 7.714773 5.997410 29 C 6.598500 7.055426 8.351329 6.685475 5.518911 30 C 7.568435 7.989994 9.476289 7.744369 6.327921 31 C 8.945428 9.309617 10.775920 9.054210 7.741596 32 H 1.093659 2.838211 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839847 4.260676 3.137705 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796263 3.771562 39 H 3.774077 3.895031 2.132920 3.656859 4.977994 40 H 5.167465 5.105774 3.433306 5.655368 6.482977 41 H 5.645316 5.738288 3.432396 5.414083 7.059275 42 H 5.129772 2.887603 3.960045 6.446128 5.647553 43 H 4.968837 5.511727 7.240144 5.807235 3.512404 44 H 6.537438 4.479823 5.093918 7.346989 7.024444 45 H 6.384030 6.906556 8.651702 6.939497 4.881944 46 H 4.577294 5.181759 6.231808 4.653691 3.718301 47 H 8.327266 8.741159 10.466011 8.688274 6.895608 48 H 7.057960 7.474648 8.593896 7.015682 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866497 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800897 4.352645 6.837765 4.569118 5.043401 22 C 6.691863 7.346469 1.374757 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941563 7.844907 1.474387 9.298041 9.216258 25 C 4.952643 4.418290 7.270854 5.637824 5.159938 26 C 9.160858 9.208750 2.518006 10.530112 10.575913 27 C 8.135040 7.619915 2.489249 9.445293 8.997572 28 C 10.354927 10.202242 3.790253 11.718134 11.583960 29 C 9.456142 8.788648 3.771493 10.750171 10.157293 30 C 10.496202 10.022487 4.287725 11.826988 11.402487 31 C 11.842533 11.241083 5.720094 13.159602 12.612416 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628377 5.486150 5.771442 34 H 2.902043 4.139861 4.791176 4.181590 5.135333 35 H 4.588927 3.870988 4.121351 5.613337 5.026833 36 H 3.402004 3.024748 5.370346 4.186845 3.872563 37 H 4.571191 4.651742 4.315639 5.534679 5.600016 38 H 4.050794 2.940722 4.957545 5.114391 4.265025 39 H 3.355168 1.083172 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721616 4.830639 7.109793 4.414800 5.398656 43 H 7.612516 8.387922 2.218439 8.951152 9.636120 44 H 5.844299 4.979467 7.978432 6.428703 5.631604 45 H 9.289295 9.603525 2.749890 10.658831 10.943141 46 H 7.369381 6.657677 2.675478 8.636583 8.025443 47 H 11.288154 11.233567 4.665551 12.659244 12.613424 48 H 9.790288 8.865468 4.638583 11.031535 10.203241 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804313 2.546449 9.844817 0.000000 25 C 2.096058 7.722289 5.704807 7.931763 0.000000 26 C 8.866461 3.040589 11.151280 1.406465 9.065498 27 C 7.928721 3.785776 9.802041 1.406135 7.695595 28 C 9.885584 4.426587 12.256479 2.431518 9.867190 29 C 9.051149 4.970838 11.038164 2.431243 8.620530 30 C 9.976764 5.237712 12.213623 2.813532 9.671287 31 C 11.193341 6.646523 13.486263 4.245917 10.733956 32 H 4.986677 4.229908 4.847639 5.704626 6.082909 33 H 3.212807 3.871119 6.152574 4.633064 3.882066 34 H 2.658149 4.642351 5.125875 6.040117 4.151326 35 H 6.441963 4.883770 5.769502 4.927683 6.570757 36 H 6.205531 5.795621 4.359811 6.424044 6.645256 37 H 7.051431 4.633138 5.967351 5.385282 7.643518 38 H 3.709968 5.718067 5.167905 5.629199 3.182081 39 H 4.733815 7.337597 3.378697 7.476987 4.359052 40 H 5.075417 8.535150 2.164661 10.006484 6.379541 41 H 5.829386 9.484964 2.145790 9.896382 5.632465 42 H 1.080850 6.991686 5.196262 8.194224 3.154959 43 H 7.673275 1.079819 9.861363 2.953570 8.536802 44 H 3.140449 8.543303 6.307213 8.497100 1.081039 45 H 9.046918 2.744149 11.396700 2.166607 9.473592 46 H 7.308805 4.047834 8.896043 2.148702 6.968527 47 H 10.748581 5.087279 13.247584 3.414328 10.790031 48 H 9.353600 5.911640 11.188431 3.414062 8.691001 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733648 4.909787 6.823698 6.145395 7.008907 34 H 7.083211 6.476364 8.293758 7.780472 8.610065 35 H 6.262558 4.725538 7.206748 5.914073 7.064964 36 H 7.717619 6.398436 8.780437 7.641864 8.755376 37 H 6.541033 5.591902 7.645920 6.848162 7.787931 38 H 6.965598 5.254141 7.809384 6.323624 7.537076 39 H 8.870158 7.072742 9.756064 8.149011 9.442417 40 H 11.179349 10.263176 12.416468 11.595524 12.615825 41 H 11.280765 9.549392 12.217304 10.632503 11.929674 42 H 9.188350 8.482226 10.289104 9.661918 10.512516 43 H 2.932051 4.329676 4.271319 5.333231 5.317429 44 H 9.627917 8.110067 10.316016 8.910197 9.992715 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324203 3.271139 0.000000 34 H 9.969289 2.631999 1.779506 0.000000 35 H 8.310308 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102761 2.483430 4.864427 4.903141 1.774367 38 H 8.700181 4.050710 2.602132 3.472970 3.491865 39 H 10.592182 4.314121 4.552821 4.598603 3.559430 40 H 13.975277 4.506072 6.160858 4.660338 6.484494 41 H 13.077554 5.801476 6.627303 6.136241 5.586589 42 H 11.776161 4.948295 3.598870 2.560377 6.873850 43 H 6.655946 5.164324 4.722175 5.433221 5.936489 44 H 10.955842 7.016596 4.777118 5.203772 7.172628 45 H 4.590951 6.867871 5.948291 7.113291 6.724860 46 H 4.608234 5.582589 4.415861 5.965823 3.871696 47 H 2.679506 8.980834 7.715779 9.136444 8.224858 48 H 2.681522 8.061401 6.627411 8.296552 6.131077 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164185 4.713443 2.454636 0.000000 40 H 4.993424 6.183435 6.090259 4.956631 0.000000 41 H 4.535131 6.302390 4.815643 2.503486 4.302640 42 H 6.467755 7.226496 4.536983 5.388229 4.703638 43 H 6.827655 5.588289 6.718535 8.400804 9.375078 44 H 7.335236 8.394378 3.709959 4.758054 7.205000 45 H 8.026151 6.748367 7.500522 9.376271 11.218925 46 H 5.569759 4.982420 4.337220 6.054034 9.507591 47 H 9.765320 8.558176 8.841848 10.813940 13.319402 48 H 7.888273 7.263608 6.398466 8.119456 11.935400 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531267 7.666839 0.000000 44 H 5.920341 4.170250 9.359239 0.000000 45 H 11.718161 9.246037 2.271326 10.118304 0.000000 46 H 8.531356 7.927000 4.798473 7.359549 4.300287 47 H 13.268181 11.104838 4.721839 11.245064 2.456556 48 H 10.575612 10.055096 6.354237 8.860026 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565586681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2527 975. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1627 969. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000236 -0.000000789 -0.000000578 2 9 0.000000128 -0.000000853 -0.000000177 3 9 0.000000002 -0.000000094 -0.000000138 4 8 -0.000000109 0.000000345 0.000000094 5 7 -0.000000133 -0.000000391 0.000000647 6 7 0.000000116 0.000000010 -0.000000310 7 7 -0.000000256 0.000000033 0.000001075 8 7 -0.000000328 -0.000000370 0.000001276 9 7 -0.000000111 0.000001215 0.000000098 10 6 0.000000024 -0.000000090 0.000000099 11 6 0.000000110 -0.000000116 -0.000000461 12 6 -0.000000049 -0.000000422 0.000000280 13 6 0.000000039 -0.000000083 -0.000000049 14 6 0.000000163 0.000000223 -0.000000782 15 6 0.000000040 -0.000000231 -0.000000482 16 6 0.000000078 -0.000000460 -0.000000153 17 6 -0.000000061 0.000000321 0.000000028 18 6 0.000000242 -0.000000104 -0.000000254 19 6 -0.000000013 -0.000000477 -0.000000255 20 6 -0.000000085 0.000000294 0.000000031 21 6 -0.000000059 -0.000000741 0.000001023 22 6 0.000000145 -0.000000599 -0.000000573 23 6 0.000000160 -0.000000076 -0.000000012 24 6 -0.000000013 0.000000141 -0.000000333 25 6 -0.000000282 -0.000000191 0.000001386 26 6 0.000000039 -0.000000000 -0.000000372 27 6 0.000000009 0.000000548 -0.000000069 28 6 0.000000017 0.000000262 -0.000000236 29 6 -0.000000080 0.000000823 0.000000016 30 6 -0.000000062 0.000000701 -0.000000089 31 6 -0.000000134 0.000000947 0.000000046 32 1 0.000000206 -0.000000463 -0.000000573 33 1 -0.000000071 -0.000000386 0.000000382 34 1 -0.000000001 -0.000000778 0.000000234 35 1 0.000000109 0.000000554 -0.000000671 36 1 0.000000156 0.000000304 -0.000000811 37 1 0.000000245 0.000000154 -0.000001108 38 1 -0.000000109 0.000000397 0.000000447 39 1 -0.000000068 0.000000611 0.000000127 40 1 0.000000160 -0.000000785 -0.000000246 41 1 -0.000000069 0.000000609 0.000000081 42 1 -0.000000174 -0.000001015 0.000000975 43 1 0.000000198 -0.000000809 -0.000000561 44 1 -0.000000406 0.000000162 0.000001618 45 1 0.000000147 -0.000000344 -0.000000411 46 1 -0.000000024 0.000000696 -0.000000093 47 1 0.000000054 0.000000137 -0.000000259 48 1 -0.000000128 0.000001181 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001618 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000023 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 18 111 DE= -2.86D-11 DEPred=-4.86D-12 R= 5.89D+00 Trust test= 5.89D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00111 0.00240 0.00320 0.00466 0.00573 Eigenvalues --- 0.00714 0.00960 0.01217 0.01420 0.01451 Eigenvalues --- 0.01748 0.01834 0.01930 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02387 Eigenvalues --- 0.02445 0.02666 0.02725 0.02883 0.03815 Eigenvalues --- 0.04729 0.04882 0.05197 0.05528 0.05602 Eigenvalues --- 0.05623 0.05819 0.05969 0.06424 0.07215 Eigenvalues --- 0.07795 0.08040 0.08297 0.09427 0.12271 Eigenvalues --- 0.14002 0.15203 0.15270 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16010 0.16016 Eigenvalues --- 0.16021 0.16104 0.16113 0.16450 0.17396 Eigenvalues --- 0.18071 0.18751 0.20043 0.20923 0.21964 Eigenvalues --- 0.22438 0.22764 0.23081 0.23983 0.24112 Eigenvalues --- 0.24164 0.24473 0.24860 0.24914 0.25039 Eigenvalues --- 0.25158 0.25707 0.25757 0.26165 0.26535 Eigenvalues --- 0.27005 0.27305 0.28220 0.29198 0.30733 Eigenvalues --- 0.31829 0.32018 0.33354 0.34206 0.34438 Eigenvalues --- 0.34538 0.34662 0.34725 0.34853 0.35207 Eigenvalues --- 0.35319 0.35437 0.35509 0.35539 0.35585 Eigenvalues --- 0.35659 0.35710 0.35746 0.36023 0.36137 Eigenvalues --- 0.36222 0.40356 0.41006 0.41861 0.42029 Eigenvalues --- 0.42475 0.42952 0.44071 0.44697 0.45458 Eigenvalues --- 0.45739 0.46158 0.46657 0.47008 0.47132 Eigenvalues --- 0.47209 0.47996 0.49174 0.49496 0.51016 Eigenvalues --- 0.51457 0.53039 0.53627 0.54875 0.59445 Eigenvalues --- 0.62519 0.64199 1.25574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.05104482D-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= 1.10875462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 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1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00825 D85 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D86 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13631 D87 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D88 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -3.05552 -0.00000 0.00000 -0.00004 -0.00004 -3.05556 D90 0.08705 -0.00000 0.00000 -0.00004 -0.00004 0.08701 D91 0.09069 -0.00000 0.00000 -0.00004 -0.00004 0.09065 D92 -3.04993 -0.00000 0.00000 -0.00004 -0.00004 -3.04997 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 -0.00001 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0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 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 0.000021 0.000004 NO Predicted change in Energy=-4.100786D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801155 2.573662 2 9 0 -3.571807 -1.088438 1.762073 3 9 0 -7.055757 -1.114348 -1.388146 4 8 0 -0.881494 0.248946 -1.298831 5 7 0 -2.097696 2.061156 0.693435 6 7 0 1.545451 -1.031313 0.247029 7 7 0 -1.780922 2.763224 -0.430086 8 7 0 -3.429270 3.811260 0.714036 9 7 0 8.644194 1.043168 -1.642079 10 6 0 -1.567085 -0.226785 -0.158141 11 6 0 -0.895875 -1.588491 0.252269 12 6 0 -1.417774 0.807712 0.993752 13 6 0 -3.056457 -0.467852 -0.479199 14 6 0 -0.813845 -2.555114 -0.943462 15 6 0 0.473757 -1.417741 0.869460 16 6 0 -3.985248 -0.883654 0.479317 17 6 0 -3.549060 -0.283555 -1.777165 18 6 0 2.657254 -1.002421 1.071294 19 6 0 -5.327665 -1.107731 0.209039 20 6 0 -4.888881 -0.495663 -2.100924 21 6 0 -3.082338 2.703239 1.354406 22 6 0 2.414600 -1.387445 2.368533 23 6 0 -5.757332 -0.904312 -1.097020 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610170 3.797928 -0.369592 26 6 0 5.138486 -0.616782 1.258713 27 6 0 4.007946 -0.103761 -0.816668 28 6 0 6.344634 -0.202497 0.711607 29 6 0 5.210086 0.312380 -1.373805 30 6 0 6.390329 0.267277 -0.612927 31 6 0 7.633471 0.695265 -1.181394 32 1 0 -1.542248 -2.027671 1.017392 33 1 0 -0.355615 1.018407 1.134294 34 1 0 -1.835897 0.425651 1.924258 35 1 0 -0.157222 -2.147930 -1.712963 36 1 0 -1.803880 -2.721139 -1.375116 37 1 0 -0.415026 -3.519411 -0.617083 38 1 0 -1.049492 1.210162 -1.366277 39 1 0 -2.849505 0.027240 -2.543516 40 1 0 -6.008121 -1.427824 0.988357 41 1 0 -5.258940 -0.349802 -3.109118 42 1 0 -3.501923 2.336895 2.280676 43 1 0 3.102666 -1.446919 3.198616 44 1 0 -2.616099 4.564915 -1.131395 45 1 0 5.127367 -0.983302 2.279629 46 1 0 3.094399 -0.070040 -1.398069 47 1 0 7.254707 -0.241880 1.300148 48 1 0 5.242817 0.673972 -2.395840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782200 4.697069 0.000000 4 O 4.676224 4.289000 6.323613 0.000000 5 N 5.154887 3.637985 6.244932 2.955061 0.000000 6 N 2.575968 5.337130 8.755654 3.149413 4.799496 7 N 6.022558 4.779972 6.616444 2.808075 1.362184 8 N 7.241515 5.012559 6.467782 4.820050 2.199176 9 N 9.388879 12.859342 15.849537 9.564901 11.039888 10 C 3.913956 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112904 6.392177 2.404639 3.867677 12 C 3.742961 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260095 1.363208 3.601203 3.752051 3.504370 17 C 6.303253 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267837 10.020178 4.439161 5.669025 19 C 6.559977 2.344210 2.353157 4.886991 4.550734 20 C 7.441397 4.124174 2.363510 4.154148 4.704942 21 C 6.039659 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195341 5.921117 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643281 11.181130 5.223401 6.599258 25 C 7.163515 5.417133 6.703071 4.055501 2.099770 26 C 4.730119 8.737565 12.488114 6.597778 7.736487 27 C 4.997736 8.066732 11.124451 4.925800 6.651779 28 C 6.107512 10.011202 13.594518 7.514159 8.740560 29 C 6.318623 9.429616 12.348549 6.092371 7.793291 30 C 6.798877 10.330671 13.539095 7.304123 8.773322 31 C 8.227312 11.721939 14.801719 8.527463 10.003813 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353846 3.895741 7.470158 2.605516 2.077626 34 H 3.475205 2.309146 6.371072 3.366069 2.063575 35 H 4.395668 4.985759 6.983093 2.537929 5.222317 36 H 4.792828 3.953889 5.492191 3.110952 5.218773 37 H 3.807225 4.640612 7.104799 3.857834 5.974243 38 H 5.275997 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953442 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941738 3.465075 6.164501 4.902964 2.137105 43 H 2.458085 6.836721 11.150899 6.243118 6.754724 44 H 8.099238 6.422300 7.213218 4.654512 3.141266 45 H 4.460954 8.715191 12.723925 7.101424 7.999143 46 H 4.925316 7.447277 10.203742 3.989902 5.989511 47 H 6.807331 10.869381 14.586895 8.555312 9.650882 48 H 7.140770 9.904137 12.468700 6.236286 8.083999 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635344 12.608812 0.000000 10 C 3.240264 3.009955 4.531471 10.396397 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404146 1.555421 13 C 4.692808 3.474083 4.457982 11.854986 1.542537 14 C 3.050494 5.429872 7.079440 10.143480 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950512 2.585603 17 C 5.532679 3.771444 4.794574 12.265964 2.559821 18 C 1.384325 6.010959 7.768201 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257133 3.879799 20 C 6.870256 4.803275 5.348276 13.628009 3.857593 21 C 6.048933 2.209455 1.325951 12.216640 3.628888 22 C 2.320136 6.531671 7.994668 7.797482 4.856443 23 C 7.426522 5.450455 5.562052 14.542823 4.347263 24 C 2.461847 6.697407 8.586079 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656270 4.163058 26 C 3.755695 7.883824 9.659745 4.843554 6.864711 27 C 2.838254 6.471479 8.542988 4.846807 5.615138 28 C 4.892333 8.724884 10.565957 3.518451 7.959419 29 C 4.226365 7.468027 9.551948 3.521239 6.906416 30 C 5.089077 8.545907 10.523554 2.596356 7.985698 31 C 6.487330 9.668077 11.648447 1.163970 9.303089 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933025 2.742839 4.174207 9.418355 2.165306 34 H 4.045906 3.318163 3.932662 11.087488 2.198709 35 H 2.826216 5.329315 7.218626 9.362321 2.845344 36 H 4.087161 5.565236 7.048312 11.108714 2.785481 37 H 3.283412 6.432118 8.037182 10.194960 3.518417 38 H 3.789550 1.955363 4.093502 9.699046 1.947386 39 H 5.312561 3.618572 5.026588 11.573669 2.720136 40 H 7.600213 6.119320 5.845830 15.090239 4.741281 41 H 7.617605 5.381891 5.939583 14.049544 4.727916 42 H 6.399729 3.239110 2.152532 12.829259 4.032850 43 H 3.362963 7.398798 8.745729 7.767973 5.879041 44 H 7.108890 2.106050 2.152872 11.809221 5.000804 45 H 4.118725 8.312849 9.932520 5.643974 7.164547 46 H 2.455530 5.721287 7.879323 5.665598 4.826119 47 H 5.858999 9.678168 11.441977 3.498389 8.941524 48 H 4.854201 7.586967 9.732369 3.503402 7.224502 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662134 1.400478 3.651909 4.947126 18 C 3.693103 4.459647 5.944433 4.303327 2.231791 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563965 7.076571 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194406 6.714457 8.378520 6.636034 4.748974 27 C 5.233977 5.791965 7.081825 5.410626 4.130384 28 C 7.386267 7.832950 9.479923 7.714783 5.997411 29 C 6.598498 7.055438 8.351335 6.685466 5.518910 30 C 7.568435 7.989992 9.476290 7.744370 6.327922 31 C 8.945428 9.309616 10.775921 9.054210 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158977 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482976 41 H 5.645317 5.738287 3.432396 5.414087 7.059276 42 H 5.129774 2.887603 3.960046 6.446130 5.647553 43 H 4.968836 5.511730 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384034 6.906525 8.651694 6.939518 4.881947 46 H 4.577291 5.181791 6.231821 4.653668 3.718299 47 H 8.327268 8.741136 10.466004 8.688289 6.895609 48 H 7.057957 7.474671 8.593906 7.015665 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866500 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352643 6.837762 4.569119 5.043399 22 C 6.691861 7.346470 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474387 9.298041 9.216261 25 C 4.952646 4.418289 7.270851 5.637827 5.159938 26 C 9.160852 9.208748 2.518006 10.530107 10.575912 27 C 8.135046 7.619923 2.489249 9.445299 8.997579 28 C 10.354921 10.202241 3.790253 11.718130 11.583960 29 C 9.456147 8.788655 3.771493 10.750176 10.157301 30 C 10.496202 10.022491 4.287725 11.826989 11.402491 31 C 11.842533 11.241087 5.720094 13.159603 12.612420 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628373 5.486150 5.771442 34 H 2.902042 4.139859 4.791174 4.181588 5.135331 35 H 4.588929 3.870992 4.121353 5.613339 5.026837 36 H 3.402006 3.024750 5.370347 4.186848 3.872567 37 H 4.571192 4.651744 4.315642 5.534681 5.600019 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830637 7.109790 4.414800 5.398653 43 H 7.612515 8.387924 2.218439 8.951150 9.636121 44 H 5.844302 4.979467 7.978429 6.428706 5.631604 45 H 9.289285 9.603521 2.749891 10.658823 10.943138 46 H 7.369392 6.657690 2.675478 8.636593 8.025454 47 H 11.288146 11.233564 4.665551 12.659237 12.613422 48 H 9.790297 8.865479 4.638583 11.031543 10.203251 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116591 8.889541 0.000000 24 C 7.804308 2.546449 9.844818 0.000000 25 C 2.096058 7.722289 5.704809 7.931758 0.000000 26 C 8.866433 3.040588 11.151277 1.406466 9.065468 27 C 7.928742 3.785777 9.802047 1.406135 7.695618 28 C 9.885559 4.426587 12.256477 2.431518 9.867163 29 C 9.051167 4.970839 11.038170 2.431243 8.620551 30 C 9.976760 5.237713 12.213625 2.813532 9.671283 31 C 11.193337 6.646524 13.486266 4.245917 10.733952 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871119 6.152573 4.633060 3.882066 34 H 2.658149 4.642351 5.125873 6.040114 4.151326 35 H 6.441963 4.883771 5.769506 4.927686 6.570755 36 H 6.205532 5.795621 4.359814 6.424046 6.645256 37 H 7.051432 4.633138 5.967354 5.385286 7.643518 38 H 3.709967 5.718068 5.167906 5.629198 3.182080 39 H 4.733812 7.337599 3.378697 7.476990 4.359050 40 H 5.075419 8.535147 2.164661 10.006483 6.379544 41 H 5.829383 9.484966 2.145790 9.896386 5.632464 42 H 1.080850 6.991686 5.196260 8.194219 3.154959 43 H 7.673278 1.079819 9.861362 2.953571 8.536805 44 H 3.140449 8.543303 6.307215 8.497094 1.081039 45 H 9.046871 2.744147 11.396696 2.166607 9.473543 46 H 7.308848 4.047836 8.896053 2.148702 6.968576 47 H 10.748542 5.087278 13.247580 3.414328 10.789990 48 H 9.353634 5.911642 11.188440 3.414062 8.691041 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101090 7.535759 8.417274 33 H 5.733626 4.909805 6.823679 6.145409 7.008904 34 H 7.083194 6.476378 8.293743 7.780484 8.610064 35 H 6.262571 4.725526 7.206759 5.914063 7.064965 36 H 7.717630 6.398426 8.780447 7.641855 8.755377 37 H 6.541053 5.591886 7.645937 6.848148 7.787933 38 H 6.965585 5.254155 7.809373 6.323637 7.537076 39 H 8.870158 7.072751 9.756064 8.149020 9.442422 40 H 11.179343 10.263180 12.416463 11.595528 12.615825 41 H 11.280766 9.549400 12.217306 10.632511 11.929678 42 H 9.188323 8.482246 10.289080 9.661936 10.512513 43 H 2.932049 4.329679 4.271318 5.333234 5.317430 44 H 9.627886 8.110091 10.315988 8.910218 9.992710 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271140 0.000000 34 H 9.969288 2.632000 1.779506 0.000000 35 H 8.310308 3.063919 4.262853 4.761370 0.000000 36 H 10.038573 2.504685 4.730625 4.559516 1.776004 37 H 9.102761 2.483430 4.864426 4.903142 1.774367 38 H 8.700181 4.050710 2.602132 3.472970 3.491864 39 H 10.592187 4.314121 4.552821 4.598602 3.559433 40 H 13.975277 4.506072 6.160858 4.660336 6.484497 41 H 13.077559 5.801477 6.627302 6.136239 5.586594 42 H 11.776158 4.948298 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722178 5.433223 5.936488 44 H 10.955838 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867876 5.948254 7.113261 6.724882 46 H 4.608234 5.582586 4.415899 5.965851 3.871669 47 H 2.679506 8.980836 7.715752 9.136421 8.224874 48 H 2.681522 8.061398 6.627437 8.296572 6.131058 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713445 2.454637 0.000000 40 H 4.993427 6.183436 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226498 4.536983 5.388227 4.703640 43 H 6.827654 5.588286 6.718538 8.400807 9.375075 44 H 7.335236 8.394377 3.709959 4.758052 7.205004 45 H 8.026172 6.748402 7.500501 9.376269 11.218916 46 H 5.569738 4.982386 4.337252 6.054048 9.507600 47 H 9.765334 8.558200 8.841830 10.813939 13.319395 48 H 7.888257 7.263583 6.398488 8.119467 11.935407 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666842 0.000000 44 H 5.920341 4.170250 9.359242 0.000000 45 H 11.718161 9.245992 2.271320 10.118254 0.000000 46 H 8.531367 7.927040 4.798477 7.359600 4.300288 47 H 13.268181 11.104801 4.721837 11.245021 2.456555 48 H 10.575622 10.055128 6.354240 8.860069 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564188132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3164 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000182 -0.000000769 -0.000000567 2 9 0.000000123 -0.000000848 -0.000000249 3 9 -0.000000028 -0.000000103 -0.000000135 4 8 -0.000000084 0.000000391 0.000000191 5 7 -0.000000244 -0.000000324 0.000000874 6 7 -0.000000110 0.000000011 -0.000000337 7 7 -0.000000227 -0.000000077 0.000000955 8 7 -0.000000263 -0.000000621 0.000001464 9 7 -0.000000167 0.000001188 0.000000129 10 6 -0.000000021 -0.000000070 -0.000000052 11 6 0.000000159 -0.000000165 -0.000000416 12 6 -0.000000020 -0.000000439 0.000000346 13 6 -0.000000079 -0.000000089 -0.000000036 14 6 0.000000151 0.000000280 -0.000000767 15 6 0.000000244 -0.000000227 -0.000000543 16 6 0.000000222 -0.000000418 -0.000000200 17 6 0.000000032 0.000000293 0.000000142 18 6 0.000000037 -0.000000155 -0.000000457 19 6 0.000000105 -0.000000495 -0.000000086 20 6 0.000000069 0.000000339 -0.000000039 21 6 -0.000000169 -0.000000710 0.000001008 22 6 0.000000138 -0.000000616 -0.000000394 23 6 -0.000000032 -0.000000097 -0.000000107 24 6 0.000000084 0.000000132 -0.000000258 25 6 -0.000000292 0.000000037 0.000001284 26 6 0.000000241 0.000000004 -0.000000315 27 6 -0.000000005 0.000000627 -0.000000224 28 6 0.000000047 0.000000312 -0.000000419 29 6 0.000000103 0.000000875 0.000000045 30 6 -0.000000005 0.000000679 -0.000000029 31 6 -0.000000266 0.000000921 0.000000102 32 1 0.000000182 -0.000000450 -0.000000599 33 1 -0.000000060 -0.000000397 0.000000373 34 1 0.000000034 -0.000000760 0.000000199 35 1 0.000000096 0.000000533 -0.000000652 36 1 0.000000172 0.000000309 -0.000000801 37 1 0.000000248 0.000000171 -0.000001109 38 1 -0.000000133 0.000000314 0.000000467 39 1 -0.000000117 0.000000599 0.000000139 40 1 0.000000111 -0.000000791 -0.000000245 41 1 -0.000000089 0.000000606 0.000000066 42 1 -0.000000084 -0.000000997 0.000000820 43 1 0.000000238 -0.000000804 -0.000000485 44 1 -0.000000393 0.000000183 0.000001582 45 1 0.000000117 -0.000000382 -0.000000436 46 1 -0.000000085 0.000000702 -0.000000075 47 1 -0.000000008 0.000000112 -0.000000292 48 1 -0.000000153 0.000001184 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001582 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000042 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 18 112 DE= 5.14D-11 DEPred=-4.10D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00117 0.00240 0.00310 0.00458 0.00575 Eigenvalues --- 0.00715 0.00960 0.01209 0.01422 0.01453 Eigenvalues --- 0.01749 0.01837 0.01933 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02126 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02667 0.02750 0.02888 0.03815 Eigenvalues --- 0.04736 0.04879 0.05193 0.05528 0.05606 Eigenvalues --- 0.05616 0.05825 0.05967 0.06424 0.07247 Eigenvalues --- 0.07800 0.08038 0.08285 0.09428 0.12262 Eigenvalues --- 0.13981 0.15212 0.15241 0.15942 0.15995 Eigenvalues --- 0.16001 0.16006 0.16010 0.16012 0.16018 Eigenvalues --- 0.16022 0.16107 0.16112 0.16446 0.17389 Eigenvalues --- 0.18054 0.18747 0.20223 0.21001 0.21964 Eigenvalues --- 0.22432 0.22757 0.23068 0.23981 0.24100 Eigenvalues --- 0.24163 0.24473 0.24848 0.24905 0.25032 Eigenvalues --- 0.25162 0.25707 0.25757 0.26178 0.26526 Eigenvalues --- 0.27014 0.27323 0.28234 0.29200 0.30732 Eigenvalues --- 0.31809 0.32005 0.33373 0.34219 0.34433 Eigenvalues --- 0.34537 0.34663 0.34727 0.34860 0.35203 Eigenvalues --- 0.35308 0.35437 0.35501 0.35537 0.35571 Eigenvalues --- 0.35653 0.35707 0.35756 0.36006 0.36146 Eigenvalues --- 0.36227 0.40404 0.40974 0.41767 0.42025 Eigenvalues --- 0.42451 0.42920 0.44026 0.44724 0.45477 Eigenvalues --- 0.45725 0.46176 0.46772 0.46961 0.47123 Eigenvalues --- 0.47353 0.48061 0.49190 0.49453 0.51138 Eigenvalues --- 0.51449 0.53042 0.53666 0.54914 0.59500 Eigenvalues --- 0.62852 0.64220 1.25599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.09670130D-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= 1.17076999D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90972 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92919 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10526 A59 2.25021 0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 -0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A71 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 -0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09655 A83 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 0.00000 0.00000 -0.00001 -0.00001 3.13390 D5 -2.78352 -0.00000 0.00000 -0.00001 -0.00001 -2.78353 D6 -0.70597 0.00000 0.00000 -0.00001 -0.00001 -0.70598 D7 1.42038 0.00000 0.00000 -0.00001 -0.00001 1.42037 D8 3.11851 0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99645 0.00000 0.00000 0.00000 0.00000 -0.99644 D11 1.09108 0.00000 0.00000 0.00000 0.00000 1.09108 D12 -3.13304 0.00000 0.00000 0.00000 0.00000 -3.13304 D13 2.11698 -0.00000 0.00000 -0.00000 -0.00000 2.11698 D14 -2.07868 -0.00000 0.00000 -0.00000 -0.00000 -2.07869 D15 -0.01962 0.00000 0.00000 -0.00000 -0.00000 -0.01962 D16 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D17 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D18 -3.12030 -0.00000 0.00000 0.00000 0.00000 -3.12029 D19 0.02749 -0.00000 0.00000 0.00000 0.00000 0.02749 D20 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.11495 0.00000 0.00000 0.00000 0.00000 -3.11495 D22 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D23 -3.13380 -0.00000 0.00000 0.00000 0.00000 -3.13380 D24 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D25 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D26 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D27 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D28 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D29 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D30 -0.90671 0.00000 0.00000 -0.00000 -0.00000 -0.90671 D31 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D32 -2.97088 0.00000 0.00000 -0.00000 -0.00000 -2.97089 D33 -2.97440 0.00000 0.00000 -0.00000 -0.00000 -2.97440 D34 -0.80319 -0.00000 0.00000 -0.00000 -0.00000 -0.80319 D35 1.24461 0.00000 0.00000 -0.00000 -0.00000 1.24461 D36 1.18753 -0.00000 0.00000 -0.00000 -0.00000 1.18752 D37 -2.92445 -0.00000 0.00000 -0.00000 -0.00000 -2.92445 D38 -0.87665 0.00000 0.00000 -0.00000 -0.00000 -0.87665 D39 1.15717 0.00000 0.00000 0.00000 0.00000 1.15717 D40 -0.92874 0.00000 0.00000 0.00000 0.00000 -0.92873 D41 -3.02844 0.00000 0.00000 0.00000 0.00000 -3.02843 D42 -3.07933 0.00000 0.00000 0.00000 0.00000 -3.07933 D43 1.11795 0.00000 0.00000 0.00000 0.00000 1.11795 D44 -0.98176 0.00000 0.00000 0.00000 0.00000 -0.98175 D45 -0.97061 -0.00000 0.00000 0.00000 0.00000 -0.97061 D46 -3.05652 -0.00000 0.00000 0.00000 0.00000 -3.05651 D47 1.12697 -0.00000 0.00000 0.00000 0.00000 1.12697 D48 -3.09135 0.00000 0.00000 0.00000 0.00000 -3.09134 D49 0.05740 0.00000 0.00000 0.00001 0.00001 0.05740 D50 1.13564 0.00000 0.00000 0.00000 0.00000 1.13564 D51 -1.99880 0.00000 0.00000 0.00000 0.00000 -1.99880 D52 -0.97974 -0.00000 0.00000 0.00000 0.00000 -0.97974 D53 2.16900 -0.00000 0.00000 0.00001 0.00001 2.16901 D54 1.12591 0.00000 0.00000 -0.00000 -0.00000 1.12591 D55 -0.97778 0.00000 0.00000 -0.00000 -0.00000 -0.97779 D56 -3.06642 0.00000 0.00000 -0.00000 -0.00000 -3.06642 D57 -1.07871 -0.00000 0.00000 -0.00000 -0.00000 -1.07871 D58 3.10078 -0.00000 0.00000 -0.00000 -0.00000 3.10078 D59 1.01215 -0.00000 0.00000 -0.00000 -0.00000 1.01215 D60 -3.12148 0.00000 0.00000 -0.00000 -0.00000 -3.12149 D61 1.05801 0.00000 0.00000 -0.00000 -0.00000 1.05801 D62 -1.03062 0.00000 0.00000 -0.00000 -0.00000 -1.03063 D63 1.96625 0.00000 0.00000 -0.00000 -0.00000 1.96625 D64 -1.21101 0.00000 0.00000 -0.00000 -0.00000 -1.21101 D65 -2.13186 0.00000 0.00000 -0.00000 -0.00000 -2.13186 D66 0.97406 0.00000 0.00000 -0.00000 -0.00000 0.97406 D67 -0.07107 0.00000 0.00000 -0.00000 -0.00000 -0.07107 D68 3.03486 -0.00000 0.00000 -0.00000 -0.00000 3.03485 D69 0.00141 0.00000 0.00000 0.00000 0.00000 0.00142 D70 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D71 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D74 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D75 0.00426 -0.00000 0.00000 0.00000 0.00000 0.00426 D76 -3.12930 0.00000 0.00000 0.00000 0.00000 -3.12930 D77 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D79 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D80 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D81 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D82 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D83 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00825 -0.00000 0.00000 -0.00000 -0.00000 -0.00825 D85 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00110 D86 -3.13631 0.00000 0.00000 0.00001 0.00001 -3.13630 D87 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D88 0.00084 0.00000 0.00000 0.00001 0.00001 0.00085 D89 -3.05556 0.00000 0.00000 0.00007 0.00007 -3.05548 D90 0.08701 0.00000 0.00000 0.00007 0.00007 0.08709 D91 0.09065 0.00000 0.00000 0.00008 0.00008 0.09073 D92 -3.04997 0.00000 0.00000 0.00008 0.00008 -3.04989 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00401 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00001 -0.00001 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.645651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801129 2.573678 2 9 0 -3.571812 -1.088419 1.762077 3 9 0 -7.055750 -1.114364 -1.388156 4 8 0 -0.881488 0.248941 -1.298828 5 7 0 -2.097700 2.061161 0.693426 6 7 0 1.545451 -1.031312 0.247035 7 7 0 -1.780929 2.763222 -0.430100 8 7 0 -3.429281 3.811259 0.714016 9 7 0 8.644190 1.043170 -1.642082 10 6 0 -1.567084 -0.226783 -0.158138 11 6 0 -0.895875 -1.588487 0.252283 12 6 0 -1.417775 0.807720 0.993750 13 6 0 -3.056454 -0.467853 -0.479199 14 6 0 -0.813845 -2.555119 -0.943441 15 6 0 0.473757 -1.417733 0.869472 16 6 0 -3.985249 -0.883647 0.479317 17 6 0 -3.549051 -0.283570 -1.777169 18 6 0 2.657255 -1.002417 1.071299 19 6 0 -5.327663 -1.107729 0.209037 20 6 0 -4.888871 -0.495683 -2.100931 21 6 0 -3.082344 2.703243 1.354392 22 6 0 2.414602 -1.387425 2.368543 23 6 0 -5.757326 -0.904323 -1.097027 24 6 0 3.950186 -0.573005 0.507602 25 6 0 -2.610182 3.797924 -0.369613 26 6 0 5.138502 -0.616863 1.258685 27 6 0 4.007931 -0.103686 -0.816642 28 6 0 6.344649 -0.202576 0.711578 29 6 0 5.210069 0.312456 -1.373779 30 6 0 6.390328 0.267277 -0.612929 31 6 0 7.633468 0.695267 -1.181396 32 1 0 -1.542249 -2.027660 1.017409 33 1 0 -0.355615 1.018418 1.134289 34 1 0 -1.835896 0.425664 1.924259 35 1 0 -0.157222 -2.147941 -1.712945 36 1 0 -1.803879 -2.721148 -1.375093 37 1 0 -0.415026 -3.519414 -0.617054 38 1 0 -1.049494 1.210156 -1.366284 39 1 0 -2.849494 0.027217 -2.543520 40 1 0 -6.008123 -1.427815 0.988355 41 1 0 -5.258926 -0.349833 -3.109128 42 1 0 -3.501928 2.336903 2.280665 43 1 0 3.102667 -1.446884 3.198628 44 1 0 -2.616114 4.564905 -1.131421 45 1 0 5.127396 -0.983451 2.279576 46 1 0 3.094371 -0.069907 -1.398020 47 1 0 7.254735 -0.242022 1.300095 48 1 0 5.242789 0.674110 -2.395793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456578 0.000000 3 F 8.782202 4.697070 0.000000 4 O 4.676219 4.288999 6.323613 0.000000 5 N 5.154883 3.637977 6.244934 2.955061 0.000000 6 N 2.575969 5.337133 8.755649 3.149408 4.799500 7 N 6.022556 4.779962 6.616440 2.808076 1.362184 8 N 7.241511 5.012544 6.467779 4.820052 2.199176 9 N 9.388877 12.859342 15.849528 9.564893 11.039887 10 C 3.913955 2.906643 5.694401 1.413339 2.498280 11 C 2.854687 3.112906 6.392174 2.404640 3.867676 12 C 3.742957 2.970782 6.415189 2.419866 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947910 14 C 3.923030 4.132483 6.421443 2.827300 5.063364 15 C 1.768804 4.155937 7.866536 3.052215 4.329675 16 C 5.260099 1.363207 3.601203 3.752051 3.504366 17 C 6.303252 3.629678 3.624705 2.761932 3.702434 18 C 2.554503 6.267842 10.020175 4.439155 5.669029 19 C 6.559981 2.344210 2.353157 4.886991 4.550732 20 C 7.441397 4.124174 2.363510 4.154148 4.704946 21 C 6.039654 3.844800 6.154969 4.231660 1.348581 22 C 1.725638 6.024480 10.191904 5.195336 5.921118 23 C 7.526505 3.603448 1.347137 5.014432 5.039115 24 C 4.000753 7.643285 11.181126 5.223395 6.599264 25 C 7.163513 5.417120 6.703065 4.055503 2.099770 26 C 4.730118 8.737582 12.488116 6.597786 7.736533 27 C 4.997735 8.066721 11.124438 4.925776 6.651736 28 C 6.107511 10.011217 13.594518 7.514164 8.740600 29 C 6.318622 9.429606 12.348536 6.092350 7.793253 30 C 6.798875 10.330672 13.539088 7.304116 8.773323 31 C 8.227310 11.721940 14.801711 8.527455 10.003812 32 H 2.781436 2.357081 6.084368 3.314283 4.139076 33 H 3.353843 3.895741 7.470160 2.605512 2.077627 34 H 3.475199 2.309146 6.371079 3.366068 2.063575 35 H 4.395668 4.985759 6.983084 2.537932 5.222319 36 H 4.792829 3.953888 5.492182 3.110957 5.218773 37 H 3.807226 4.640614 7.104793 3.857836 5.974242 38 H 5.275996 4.629489 6.440418 0.978115 2.462793 39 H 6.519092 4.506057 4.508953 2.339117 3.896144 40 H 6.953448 2.578652 2.616023 5.858762 5.248937 41 H 8.398244 5.207735 2.602851 4.774691 5.501423 42 H 5.941731 3.465061 6.164506 4.902964 2.137105 43 H 2.458086 6.836728 11.150900 6.243110 6.754720 44 H 8.099237 6.422286 7.213209 4.654514 3.141266 45 H 4.460954 8.715219 12.723931 7.101441 7.999222 46 H 4.925314 7.447253 10.203722 3.989858 5.989424 47 H 6.807331 10.869403 14.586899 8.555324 9.650945 48 H 7.140769 9.904119 12.468681 6.236254 8.083932 6 7 8 9 10 6 N 0.000000 7 N 5.091346 0.000000 8 N 6.958198 2.263724 0.000000 9 N 7.633109 10.635346 12.608816 0.000000 10 C 3.240263 3.009954 4.531470 10.396393 0.000000 11 C 2.504105 4.492921 5.982358 10.076065 1.572642 12 C 3.566557 2.446062 3.625694 10.404143 1.555421 13 C 4.692806 3.474078 4.457978 11.854981 1.542536 14 C 3.050491 5.429873 7.079438 10.143481 2.570062 15 C 1.298182 4.924721 6.526885 8.894939 2.576698 16 C 5.537544 4.357260 4.733533 12.950509 2.585603 17 C 5.532673 3.771444 4.794577 12.265954 2.559821 18 C 1.384324 6.010966 7.768208 6.884058 4.467455 19 C 6.873644 5.288864 5.296726 14.257128 3.879799 20 C 6.870250 4.803274 5.348279 13.627999 3.857593 21 C 6.048936 2.209455 1.325951 12.216641 3.628886 22 C 2.320137 6.531673 7.994670 7.797479 4.856442 23 C 7.426518 5.450450 5.562049 14.542815 4.347264 24 C 2.461847 6.697415 8.586088 5.409884 5.568064 25 C 6.400864 1.327376 1.358438 11.656274 4.163057 26 C 3.755692 7.883876 9.659805 4.843554 6.864724 27 C 2.838258 6.471435 8.542941 4.846806 5.615120 28 C 4.892332 8.724930 10.566011 3.518450 7.959429 29 C 4.226367 7.467987 9.551905 3.521238 6.906400 30 C 5.089077 8.545912 10.523560 2.596356 7.985695 31 C 6.487330 9.668080 11.648452 1.163970 9.303085 32 H 3.334678 5.010469 6.143771 10.966606 2.150741 33 H 2.933030 2.742840 4.174208 9.418352 2.165305 34 H 4.045907 3.318163 3.932661 11.087484 2.198709 35 H 2.826212 5.329318 7.218627 9.362321 2.845344 36 H 4.087158 5.565237 7.048309 11.108714 2.785482 37 H 3.283408 6.432119 8.037179 10.194962 3.518417 38 H 3.789553 1.955365 4.093504 9.699044 1.947385 39 H 5.312553 3.618576 5.026596 11.573657 2.720136 40 H 7.600213 6.119311 5.845818 15.090237 4.741282 41 H 7.617597 5.381892 5.939589 14.049531 4.727915 42 H 6.399731 3.239110 2.152532 12.829259 4.032848 43 H 3.362963 7.398795 8.745726 7.767968 5.879038 44 H 7.108896 2.106050 2.152873 11.809227 5.000802 45 H 4.118719 8.312933 9.932621 5.643974 7.164569 46 H 2.455537 5.721192 7.879225 5.665598 4.826083 47 H 5.858996 9.678238 11.442061 3.498387 8.941541 48 H 4.854206 7.586893 9.732287 3.503401 7.224477 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545965 0.000000 14 C 1.539760 3.927611 3.098628 0.000000 15 C 1.511943 2.923350 3.896610 2.497642 0.000000 16 C 3.176881 3.117256 1.397962 3.856924 4.507793 17 C 3.586199 3.662137 1.400478 3.651903 4.947122 18 C 3.693101 4.459650 5.944432 4.303323 2.231790 19 C 4.457998 4.424019 2.457947 4.878289 5.847115 20 C 4.761917 4.829536 2.447150 4.710297 6.199294 21 C 4.941077 2.548306 3.663138 6.170616 5.464746 22 C 3.934240 4.625563 6.236000 4.770284 2.452552 23 C 5.091406 5.112156 2.804804 5.214089 6.554166 24 C 4.957892 5.563968 7.076569 5.360064 3.595841 25 C 5.686741 3.495985 4.290457 6.627010 6.184585 26 C 6.194401 6.714491 8.378529 6.636010 4.748971 27 C 5.233980 5.791931 7.081809 5.410649 4.130386 28 C 7.386264 7.832978 9.479929 7.714763 5.997409 29 C 6.598501 7.055409 8.351321 6.685485 5.518912 30 C 7.568435 7.989992 9.476285 7.744369 6.327921 31 C 8.945427 9.309614 10.775916 9.054210 7.741596 32 H 1.093659 2.838210 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587048 34 H 2.781357 1.089329 2.839850 4.260675 3.137703 35 H 2.172721 4.201324 3.570766 1.090451 2.756849 36 H 2.180768 4.267717 2.729269 1.092730 3.453200 37 H 2.171506 4.724858 4.038337 1.093366 2.723372 38 H 3.236627 2.422260 2.762340 3.796264 3.771564 39 H 3.774075 3.895033 2.132920 3.656854 4.977991 40 H 5.167465 5.105775 3.433306 5.655367 6.482977 41 H 5.645313 5.738291 3.432396 5.414078 7.059272 42 H 5.129769 2.887602 3.960044 6.446125 5.647550 43 H 4.968837 5.511726 7.240144 5.807235 3.512404 44 H 6.537438 4.479823 5.093913 7.346989 7.024446 45 H 6.384025 6.906584 8.651710 6.939475 4.881941 46 H 4.577297 5.181723 6.231793 4.653716 3.718303 47 H 8.327263 8.741180 10.466016 8.688259 6.895607 48 H 7.057963 7.474621 8.593884 7.015700 6.146660 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866494 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201453 2.429627 0.000000 21 C 3.800891 4.352647 6.837767 4.569114 5.043404 22 C 6.691865 7.346467 1.374757 8.042659 8.608839 23 C 2.371823 2.392573 8.690019 1.389887 1.388893 24 C 7.941563 7.844903 1.474388 9.298040 9.216254 25 C 4.952636 4.418290 7.270859 5.637816 5.159937 26 C 9.160863 9.208750 2.518006 10.530115 10.575912 27 C 8.135033 7.619905 2.489249 9.445286 8.997563 28 C 10.354931 10.202241 3.790253 11.718137 11.583958 29 C 9.456135 8.788638 3.771493 10.750164 10.157284 30 C 10.496200 10.022482 4.287724 11.826985 11.402481 31 C 11.842530 11.241077 5.720093 13.159598 12.612410 32 H 2.750737 3.857301 4.323177 3.978580 4.823990 33 H 4.149829 4.513290 3.628378 5.486151 5.771443 34 H 2.902046 4.139865 4.791175 4.181593 5.135338 35 H 4.588926 3.870983 4.121349 5.613334 5.026827 36 H 3.402003 3.024745 5.370344 4.186842 3.872559 37 H 4.571191 4.651738 4.315636 5.534678 5.600012 38 H 4.050791 2.940719 4.957547 5.114387 4.265022 39 H 3.355168 1.083172 6.667184 3.873756 2.151364 40 H 2.155750 3.873558 8.676210 1.082967 3.415447 41 H 3.845016 2.168451 8.975954 3.404313 1.083824 42 H 3.721612 4.830643 7.109793 4.414798 5.398660 43 H 7.612518 8.387920 2.218439 8.951154 9.636119 44 H 5.844290 4.979465 7.978437 6.428694 5.631601 45 H 9.289305 9.603528 2.749889 10.658839 10.943142 46 H 7.369368 6.657662 2.675478 8.636572 8.025430 47 H 11.288161 11.233569 4.665551 12.659249 12.613424 48 H 9.790277 8.865455 4.638583 11.031525 10.203229 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804315 2.546449 9.844815 0.000000 25 C 2.096058 7.722292 5.704803 7.931768 0.000000 26 C 8.866486 3.040590 11.151281 1.406466 9.065528 27 C 7.928698 3.785774 9.802034 1.406135 7.695571 28 C 9.885606 4.426587 12.256480 2.431518 9.867217 29 C 9.051127 4.970836 11.038156 2.431243 8.620508 30 C 9.976763 5.237711 12.213619 2.813531 9.671290 31 C 11.193339 6.646521 13.486259 4.245915 10.733957 32 H 4.986672 4.229909 4.847638 5.704627 6.082906 33 H 3.212808 3.871120 6.152575 4.633064 3.882067 34 H 2.658148 4.642350 5.125880 6.040115 4.151326 35 H 6.441963 4.883769 5.769498 4.927681 6.570758 36 H 6.205529 5.795620 4.359807 6.424043 6.645256 37 H 7.051429 4.633136 5.967348 5.385280 7.643518 38 H 3.709969 5.718069 5.167901 5.629201 3.182082 39 H 4.733820 7.337594 3.378697 7.476982 4.359056 40 H 5.075412 8.535153 2.164661 10.006485 6.379532 41 H 5.829391 9.484962 2.145790 9.896377 5.632467 42 H 1.080850 6.991686 5.196264 8.194224 3.154959 43 H 7.673274 1.079819 9.861363 2.953570 8.536803 44 H 3.140449 8.543307 6.307207 8.497106 1.081039 45 H 9.046962 2.744151 11.396704 2.166607 9.473640 46 H 7.308759 4.047832 8.896032 2.148702 6.968476 47 H 10.748616 5.087280 13.247586 3.414328 10.790072 48 H 9.353561 5.911638 11.188421 3.414062 8.690959 26 27 28 29 30 26 C 0.000000 27 C 2.418372 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406117 1.404972 0.000000 31 C 3.728342 3.730401 2.459782 2.460979 1.432386 32 H 6.832350 6.153854 8.101088 7.535763 8.417275 33 H 5.733667 4.909764 6.823713 6.145375 7.008904 34 H 7.083225 6.476346 8.293768 7.780456 8.610062 35 H 6.262545 4.725551 7.206738 5.914085 7.064964 36 H 7.717608 6.398446 8.780428 7.641874 8.755376 37 H 6.541014 5.591920 7.645906 6.848179 7.787931 38 H 6.965612 5.254125 7.809396 6.323610 7.537076 39 H 8.870157 7.072731 9.756062 8.149001 9.442411 40 H 11.179354 10.263170 12.416472 11.595518 12.615824 41 H 11.280763 9.549383 12.217300 10.632493 11.929667 42 H 9.188373 8.482203 10.289124 9.661896 10.512515 43 H 2.932053 4.329673 4.271319 5.333229 5.317427 44 H 9.627948 8.110043 10.316045 8.910174 9.992719 45 H 1.084772 3.407896 2.133094 3.877270 3.394982 46 H 3.396427 1.083390 3.877152 2.150109 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271139 0.000000 34 H 9.969285 2.631996 1.779506 0.000000 35 H 8.310308 3.063919 4.262854 4.761369 0.000000 36 H 10.038573 2.504684 4.730626 4.559515 1.776005 37 H 9.102761 2.483431 4.864426 4.903140 1.774367 38 H 8.700180 4.050710 2.602132 3.472971 3.491867 39 H 10.592175 4.314119 4.552822 4.598607 3.559424 40 H 13.975275 4.506072 6.160860 4.660341 6.484493 41 H 13.077546 5.801474 6.627304 6.136246 5.586583 42 H 11.776158 4.948290 3.598870 2.560376 6.873849 43 H 6.655943 5.164326 4.722174 5.433218 5.936489 44 H 10.955845 7.016593 4.777119 5.203772 7.172630 45 H 4.590950 6.867868 5.948325 7.113317 6.724838 46 H 4.608234 5.582593 4.415818 5.965791 3.871725 47 H 2.679505 8.980832 7.715804 9.136462 8.224842 48 H 2.681522 8.061405 6.627379 8.296526 6.131098 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830395 0.000000 39 H 3.164182 4.713438 2.454634 0.000000 40 H 4.993422 6.183434 6.090255 4.956631 0.000000 41 H 4.535125 6.302384 4.815640 2.503485 4.302640 42 H 6.467752 7.226492 4.536984 5.388234 4.703634 43 H 6.827655 5.588288 6.718535 8.400801 9.375082 44 H 7.335236 8.394378 3.709960 4.758056 7.204989 45 H 8.026131 6.748334 7.500545 9.376273 11.218934 46 H 5.569781 4.982456 4.337186 6.054019 9.507581 47 H 9.765305 8.558152 8.841867 10.813940 13.319410 48 H 7.888291 7.263636 6.398441 8.119442 11.935391 41 42 43 44 45 41 H 0.000000 42 H 6.273393 0.000000 43 H 10.531265 7.666836 0.000000 44 H 5.920341 4.170251 9.359241 0.000000 45 H 11.718161 9.246079 2.271333 10.118355 0.000000 46 H 8.531343 7.926955 4.798469 7.359497 4.300287 47 H 13.268179 11.104871 4.721841 11.245109 2.456557 48 H 10.575600 10.055059 6.354233 8.859981 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6569140187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3357. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3357. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2260 2127. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000279 -0.000000840 -0.000000474 2 9 0.000000121 -0.000000859 -0.000000094 3 9 -0.000000037 -0.000000087 -0.000000169 4 8 -0.000000164 0.000000271 0.000000020 5 7 -0.000000323 -0.000000235 0.000000603 6 7 0.000000069 -0.000000129 -0.000000115 7 7 -0.000000194 0.000000155 0.000000928 8 7 -0.000000370 -0.000000433 0.000001282 9 7 -0.000000189 0.000001202 0.000000126 10 6 0.000000094 -0.000000147 0.000000210 11 6 0.000000126 -0.000000114 -0.000000541 12 6 0.000000001 -0.000000489 0.000000141 13 6 0.000000132 -0.000000084 -0.000000006 14 6 0.000000155 0.000000194 -0.000000787 15 6 0.000000130 -0.000000058 -0.000000720 16 6 0.000000056 -0.000000493 -0.000000067 17 6 -0.000000202 0.000000370 -0.000000166 18 6 0.000000408 -0.000000005 -0.000000112 19 6 -0.000000319 -0.000000464 -0.000000547 20 6 -0.000000237 0.000000250 0.000000082 21 6 -0.000000009 -0.000000643 0.000001068 22 6 0.000000118 -0.000000614 -0.000000681 23 6 0.000000477 -0.000000066 0.000000213 24 6 0.000000007 0.000000110 -0.000000315 25 6 -0.000000136 -0.000000407 0.000001460 26 6 -0.000000123 0.000000006 -0.000000435 27 6 -0.000000070 0.000000480 0.000000051 28 6 -0.000000168 0.000000192 -0.000000120 29 6 -0.000000156 0.000000796 0.000000020 30 6 -0.000000022 0.000000745 -0.000000156 31 6 0.000000158 0.000001025 -0.000000089 32 1 0.000000217 -0.000000508 -0.000000510 33 1 -0.000000044 -0.000000340 0.000000394 34 1 -0.000000075 -0.000000819 0.000000297 35 1 0.000000110 0.000000572 -0.000000658 36 1 0.000000125 0.000000293 -0.000000839 37 1 0.000000245 0.000000130 -0.000001120 38 1 -0.000000065 0.000000509 0.000000461 39 1 -0.000000002 0.000000628 0.000000116 40 1 0.000000247 -0.000000775 -0.000000234 41 1 -0.000000042 0.000000609 0.000000114 42 1 -0.000000236 -0.000000998 0.000001034 43 1 0.000000194 -0.000000803 -0.000000627 44 1 -0.000000437 0.000000173 0.000001635 45 1 0.000000154 -0.000000329 -0.000000396 46 1 -0.000000012 0.000000694 -0.000000111 47 1 0.000000132 0.000000147 -0.000000205 48 1 -0.000000122 0.000001191 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001635 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000070 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 18 113 DE= -1.14D-11 DEPred=-1.65D-11 R= 6.91D-01 Trust test= 6.91D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00130 0.00241 0.00321 0.00465 0.00570 Eigenvalues --- 0.00719 0.00960 0.01216 0.01421 0.01452 Eigenvalues --- 0.01748 0.01834 0.01931 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02127 0.02131 Eigenvalues --- 0.02142 0.02152 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02390 Eigenvalues --- 0.02445 0.02669 0.02744 0.02882 0.03814 Eigenvalues --- 0.04736 0.04893 0.05198 0.05527 0.05596 Eigenvalues --- 0.05624 0.05821 0.05997 0.06414 0.07140 Eigenvalues --- 0.07821 0.08041 0.08291 0.09417 0.12291 Eigenvalues --- 0.14050 0.15141 0.15320 0.15959 0.15995 Eigenvalues --- 0.16001 0.16006 0.16010 0.16012 0.16018 Eigenvalues --- 0.16023 0.16101 0.16109 0.16433 0.17381 Eigenvalues --- 0.18073 0.18735 0.20067 0.20980 0.21971 Eigenvalues --- 0.22451 0.22769 0.23107 0.23975 0.24123 Eigenvalues --- 0.24154 0.24476 0.24850 0.24910 0.25036 Eigenvalues --- 0.25172 0.25699 0.25754 0.26181 0.26526 Eigenvalues --- 0.26958 0.27296 0.28210 0.29201 0.30727 Eigenvalues --- 0.31846 0.32022 0.33013 0.34225 0.34438 Eigenvalues --- 0.34538 0.34662 0.34726 0.34856 0.35219 Eigenvalues --- 0.35331 0.35438 0.35509 0.35538 0.35587 Eigenvalues --- 0.35656 0.35712 0.35747 0.36032 0.36108 Eigenvalues --- 0.36211 0.40409 0.41016 0.41905 0.42084 Eigenvalues --- 0.42386 0.42968 0.44066 0.44679 0.45454 Eigenvalues --- 0.45726 0.46159 0.46637 0.46991 0.47122 Eigenvalues --- 0.47200 0.47972 0.49099 0.49547 0.51054 Eigenvalues --- 0.51454 0.52993 0.53633 0.54868 0.59428 Eigenvalues --- 0.62500 0.64159 1.25553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.34902979D-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: 0.45263 0.54737 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 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 -0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 0.00000 2.50568 R14 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90972 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 0.00000 2.85716 R21 2.06672 0.00000 -0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 -0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 -0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 -0.00000 0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 -0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 -0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 -0.00000 0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 -0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 -0.00000 0.00000 2.70682 A1 1.55581 0.00000 -0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 -0.00000 0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 -0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92919 -0.00000 -0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 -0.00000 -0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 -0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 -0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 -0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 -0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 -0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 -0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A31 1.93251 0.00000 -0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 -0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 -0.00000 0.00000 1.89688 A35 1.89062 -0.00000 -0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.853518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801145 2.573669 2 9 0 -3.571809 -1.088433 1.762075 3 9 0 -7.055755 -1.114355 -1.388148 4 8 0 -0.881493 0.248942 -1.298830 5 7 0 -2.097698 2.061159 0.693429 6 7 0 1.545451 -1.031312 0.247032 7 7 0 -1.780922 2.763222 -0.430094 8 7 0 -3.429272 3.811262 0.714024 9 7 0 8.644192 1.043171 -1.642080 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252275 12 6 0 -1.417776 0.807715 0.993751 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813845 -2.555116 -0.943453 15 6 0 0.473757 -1.417738 0.869465 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549057 -0.283561 -1.777166 18 6 0 2.657255 -1.002419 1.071296 19 6 0 -5.327664 -1.107732 0.209039 20 6 0 -4.888878 -0.495671 -2.100925 21 6 0 -3.082340 2.703243 1.354397 22 6 0 2.414601 -1.387437 2.368538 23 6 0 -5.757330 -0.904317 -1.097021 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610171 3.797927 -0.369604 26 6 0 5.138493 -0.616819 1.258701 27 6 0 4.007939 -0.103726 -0.816655 28 6 0 6.344641 -0.202533 0.711594 29 6 0 5.210078 0.312416 -1.373792 30 6 0 6.390329 0.267278 -0.612928 31 6 0 7.633470 0.695267 -1.181394 32 1 0 -1.542248 -2.027668 1.017400 33 1 0 -0.355616 1.018411 1.134292 34 1 0 -1.835899 0.425657 1.924258 35 1 0 -0.157222 -2.147935 -1.712955 36 1 0 -1.803880 -2.721144 -1.375107 37 1 0 -0.415026 -3.519413 -0.617071 38 1 0 -1.049491 1.210159 -1.366280 39 1 0 -2.849502 0.027231 -2.543516 40 1 0 -6.008121 -1.427823 0.988358 41 1 0 -5.258936 -0.349814 -3.109121 42 1 0 -3.501926 2.336901 2.280668 43 1 0 3.102667 -1.446905 3.198621 44 1 0 -2.616100 4.564911 -1.131409 45 1 0 5.127380 -0.983371 2.279605 46 1 0 3.094386 -0.069978 -1.398046 47 1 0 7.254719 -0.241945 1.300124 48 1 0 5.242804 0.674037 -2.395817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154887 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337131 8.755653 3.149412 4.799498 7 N 6.022557 4.779971 6.616445 2.808074 1.362184 8 N 7.241515 5.012558 6.467783 4.820050 2.199176 9 N 9.388878 12.859342 15.849534 9.564898 11.039887 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742961 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421448 2.827298 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504370 17 C 6.303253 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267839 10.020177 4.439160 5.669027 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039659 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195340 5.921118 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643282 11.181129 5.223400 6.599260 25 C 7.163515 5.417132 6.703072 4.055501 2.099770 26 C 4.730119 8.737572 12.488116 6.597783 7.736508 27 C 4.997736 8.066727 11.124447 4.925790 6.651758 28 C 6.107512 10.011209 13.594519 7.514162 8.740578 29 C 6.318623 9.429612 12.348544 6.092362 7.793272 30 C 6.798876 10.330671 13.539093 7.304121 8.773322 31 C 8.227312 11.721939 14.801717 8.527460 10.003812 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353845 3.895741 7.470158 2.605516 2.077627 34 H 3.475205 2.309145 6.371073 3.366068 2.063576 35 H 4.395668 4.985758 6.983090 2.537930 5.222317 36 H 4.792828 3.953888 5.492189 3.110953 5.218773 37 H 3.807225 4.640612 7.104798 3.857835 5.974242 38 H 5.275996 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896138 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941739 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243116 6.754723 44 H 8.099238 6.422299 7.213219 4.654512 3.141266 45 H 4.460954 8.715203 12.723929 7.101433 7.999179 46 H 4.925315 7.447266 10.203734 3.989883 5.989469 47 H 6.807331 10.869391 14.586898 8.555319 9.650911 48 H 7.140770 9.904129 12.468693 6.236272 8.083966 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958195 2.263725 0.000000 9 N 7.633109 10.635342 12.608810 0.000000 10 C 3.240264 3.009955 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566556 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474083 4.457982 11.854984 1.542537 14 C 3.050493 5.429872 7.079440 10.143481 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733542 12.950511 2.585603 17 C 5.532678 3.771445 4.794575 12.265961 2.559821 18 C 1.384325 6.010960 7.768203 6.884059 4.467457 19 C 6.873645 5.288871 5.296735 14.257131 3.879799 20 C 6.870255 4.803275 5.348277 13.628006 3.857593 21 C 6.048934 2.209455 1.325951 12.216639 3.628888 22 C 2.320137 6.531671 7.994669 7.797481 4.856443 23 C 7.426521 5.450455 5.562053 14.542820 4.347263 24 C 2.461847 6.697408 8.586081 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656267 4.163058 26 C 3.755693 7.883845 9.659771 4.843554 6.864717 27 C 2.838256 6.471456 8.542963 4.846807 5.615130 28 C 4.892332 8.724903 10.565979 3.518451 7.959424 29 C 4.226366 7.468005 9.551925 3.521238 6.906409 30 C 5.089077 8.545906 10.523554 2.596356 7.985697 31 C 6.487330 9.668075 11.648446 1.163970 9.303088 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933028 2.742839 4.174207 9.418354 2.165306 34 H 4.045908 3.318163 3.932662 11.087488 2.198709 35 H 2.826214 5.329315 7.218626 9.362321 2.845344 36 H 4.087160 5.565236 7.048311 11.108714 2.785481 37 H 3.283411 6.432118 8.037182 10.194962 3.518417 38 H 3.789550 1.955363 4.093502 9.699043 1.947386 39 H 5.312559 3.618573 5.026589 11.573665 2.720136 40 H 7.600213 6.119320 5.845830 15.090238 4.741281 41 H 7.617603 5.381892 5.939584 14.049540 4.727916 42 H 6.399731 3.239110 2.152532 12.829259 4.032850 43 H 3.362963 7.398796 8.745728 7.767971 5.879041 44 H 7.108890 2.106050 2.152872 11.809217 5.000804 45 H 4.118722 8.312886 9.932565 5.643974 7.164558 46 H 2.455534 5.721240 7.879275 5.665598 4.826103 47 H 5.858997 9.678198 11.442014 3.498388 8.941532 48 H 4.854203 7.586929 9.732327 3.503401 7.224491 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878291 5.847115 20 C 4.761919 4.829533 2.447150 4.710303 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934240 4.625564 6.236000 4.770285 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563967 7.076571 5.360066 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194404 6.714474 8.378525 6.636023 4.748973 27 C 5.233978 5.791949 7.081818 5.410637 4.130384 28 C 7.386265 7.832964 9.479926 7.714774 5.997410 29 C 6.598500 7.055425 8.351329 6.685475 5.518911 30 C 7.568435 7.989992 9.476289 7.744370 6.327921 31 C 8.945428 9.309616 10.775920 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895030 2.132920 3.656860 4.977994 40 H 5.167465 5.105774 3.433306 5.655368 6.482976 41 H 5.645316 5.738287 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647554 43 H 4.968837 5.511729 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384030 6.906553 8.651702 6.939499 4.881945 46 H 4.577294 5.181760 6.231809 4.653691 3.718301 47 H 8.327266 8.741157 10.466010 8.688275 6.895608 48 H 7.057960 7.474648 8.593896 7.015681 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800898 4.352644 6.837764 4.569120 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216259 25 C 4.952646 4.418290 7.270852 5.637827 5.159939 26 C 9.160857 9.208750 2.518006 10.530111 10.575913 27 C 8.135040 7.619916 2.489249 9.445294 8.997574 28 C 10.354926 10.202242 3.790253 11.718133 11.583960 29 C 9.456142 8.788649 3.771493 10.750171 10.157295 30 C 10.496201 10.022488 4.287725 11.826988 11.402488 31 C 11.842532 11.241084 5.720094 13.159601 12.612417 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628376 5.486150 5.771442 34 H 2.902042 4.139859 4.791177 4.181588 5.135331 35 H 4.588927 3.870990 4.121351 5.613338 5.026835 36 H 3.402004 3.024749 5.370346 4.186845 3.872565 37 H 4.571191 4.651743 4.315640 5.534680 5.600017 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109793 4.414800 5.398654 43 H 7.612516 8.387923 2.218439 8.951152 9.636121 44 H 5.844302 4.979467 7.978430 6.428706 5.631605 45 H 9.289294 9.603525 2.749890 10.658831 10.943141 46 H 7.369381 6.657679 2.675478 8.636584 8.025444 47 H 11.288153 11.233567 4.665551 12.659243 12.613424 48 H 9.790288 8.865469 4.638582 11.031535 10.203242 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804311 2.546449 9.844818 0.000000 25 C 2.096058 7.722290 5.704809 7.931759 0.000000 26 C 8.866457 3.040589 11.151280 1.406465 9.065493 27 C 7.928720 3.785776 9.802042 1.406135 7.695592 28 C 9.885580 4.426587 12.256479 2.431518 9.867184 29 C 9.051147 4.970838 11.038165 2.431243 8.620526 30 C 9.976760 5.237712 12.213623 2.813532 9.671282 31 C 11.193336 6.646523 13.486264 4.245916 10.733950 32 H 4.986679 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871120 6.152573 4.633062 3.882066 34 H 2.658149 4.642353 5.125873 6.040116 4.151326 35 H 6.441963 4.883770 5.769503 4.927684 6.570756 36 H 6.205531 5.795621 4.359812 6.424045 6.645256 37 H 7.051432 4.633138 5.967352 5.385284 7.643518 38 H 3.709967 5.718068 5.167906 5.629198 3.182080 39 H 4.733813 7.337598 3.378697 7.476988 4.359051 40 H 5.075419 8.535149 2.164661 10.006483 6.379544 41 H 5.829384 9.484965 2.145790 9.896384 5.632465 42 H 1.080850 6.991689 5.196261 8.194222 3.154959 43 H 7.673278 1.079819 9.861363 2.953570 8.536803 44 H 3.140449 8.543303 6.307216 8.497096 1.081039 45 H 9.046913 2.744149 11.396700 2.166607 9.473586 46 H 7.308805 4.047834 8.896045 2.148702 6.968526 47 H 10.748576 5.087279 13.247584 3.414328 10.790025 48 H 9.353598 5.911640 11.188432 3.414062 8.690998 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417274 33 H 5.733646 4.909786 6.823695 6.145394 7.008905 34 H 7.083210 6.476364 8.293757 7.780472 8.610065 35 H 6.262559 4.725538 7.206750 5.914073 7.064965 36 H 7.717620 6.398436 8.780438 7.641864 8.755377 37 H 6.541035 5.591902 7.645923 6.848163 7.787933 38 H 6.965595 5.254140 7.809382 6.323623 7.537074 39 H 8.870159 7.072744 9.756065 8.149013 9.442419 40 H 11.179348 10.263175 12.416467 11.595524 12.615825 41 H 11.280766 9.549394 12.217305 10.632505 11.929675 42 H 9.188348 8.482226 10.289101 9.661917 10.512514 43 H 2.932051 4.329676 4.271319 5.333232 5.317429 44 H 9.627911 8.110064 10.316010 8.910192 9.992709 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271139 0.000000 34 H 9.969288 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102762 2.483430 4.864427 4.903142 1.774367 38 H 8.700179 4.050710 2.602132 3.472969 3.491865 39 H 10.592184 4.314122 4.552821 4.598602 3.559431 40 H 13.975276 4.506072 6.160858 4.660336 6.484495 41 H 13.077555 5.801477 6.627303 6.136239 5.586592 42 H 11.776158 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722177 5.433224 5.936488 44 H 10.955835 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867872 5.948287 7.113290 6.724862 46 H 4.608234 5.582589 4.415862 5.965825 3.871696 47 H 2.679506 8.980833 7.715776 9.136442 8.224859 48 H 2.681522 8.061401 6.627410 8.296552 6.131077 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993425 6.183435 6.090260 4.956631 0.000000 41 H 4.535132 6.302391 4.815645 2.503486 4.302640 42 H 6.467756 7.226497 4.536983 5.388227 4.703639 43 H 6.827654 5.588287 6.718535 8.400806 9.375078 44 H 7.335236 8.394377 3.709959 4.758053 7.205004 45 H 8.026153 6.748371 7.500519 9.376272 11.218924 46 H 5.569759 4.982419 4.337220 6.054036 9.507592 47 H 9.765321 8.558179 8.841845 10.813941 13.319401 48 H 7.888273 7.263608 6.398465 8.119457 11.935400 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666843 0.000000 44 H 5.920342 4.170250 9.359241 0.000000 45 H 11.718162 9.246034 2.271326 10.118297 0.000000 46 H 8.531358 7.927001 4.798473 7.359547 4.300287 47 H 13.268182 11.104834 4.721839 11.245057 2.456556 48 H 10.575614 10.055095 6.354237 8.860022 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565180873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1627 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000208 -0.000000785 -0.000000575 2 9 0.000000123 -0.000000854 -0.000000204 3 9 0.000000009 -0.000000097 -0.000000123 4 8 -0.000000068 0.000000366 0.000000136 5 7 -0.000000183 -0.000000402 0.000000821 6 7 0.000000109 0.000000050 -0.000000345 7 7 -0.000000199 -0.000000013 0.000000984 8 7 -0.000000274 -0.000000522 0.000001397 9 7 -0.000000140 0.000001199 0.000000115 10 6 -0.000000001 -0.000000067 -0.000000011 11 6 0.000000085 -0.000000133 -0.000000444 12 6 -0.000000018 -0.000000440 0.000000352 13 6 -0.000000031 -0.000000082 -0.000000090 14 6 0.000000154 0.000000235 -0.000000793 15 6 0.000000143 -0.000000252 -0.000000442 16 6 0.000000129 -0.000000446 -0.000000173 17 6 -0.000000007 0.000000298 0.000000101 18 6 0.000000051 -0.000000160 -0.000000367 19 6 0.000000103 -0.000000489 -0.000000100 20 6 0.000000027 0.000000324 0.000000001 21 6 -0.000000149 -0.000000676 0.000000974 22 6 0.000000183 -0.000000584 -0.000000512 23 6 -0.000000006 -0.000000080 -0.000000143 24 6 0.000000027 0.000000133 -0.000000271 25 6 -0.000000358 -0.000000042 0.000001352 26 6 0.000000135 -0.000000014 -0.000000318 27 6 -0.000000027 0.000000593 -0.000000163 28 6 0.000000038 0.000000254 -0.000000237 29 6 -0.000000072 0.000000852 -0.000000014 30 6 -0.000000050 0.000000681 -0.000000047 31 6 -0.000000094 0.000000975 0.000000024 32 1 0.000000187 -0.000000448 -0.000000586 33 1 -0.000000065 -0.000000400 0.000000374 34 1 0.000000020 -0.000000761 0.000000216 35 1 0.000000108 0.000000549 -0.000000667 36 1 0.000000171 0.000000310 -0.000000798 37 1 0.000000247 0.000000162 -0.000001101 38 1 -0.000000135 0.000000340 0.000000453 39 1 -0.000000102 0.000000601 0.000000143 40 1 0.000000114 -0.000000792 -0.000000243 41 1 -0.000000084 0.000000606 0.000000073 42 1 -0.000000108 -0.000001005 0.000000880 43 1 0.000000200 -0.000000809 -0.000000533 44 1 -0.000000389 0.000000164 0.000001596 45 1 0.000000133 -0.000000355 -0.000000439 46 1 -0.000000040 0.000000696 -0.000000076 47 1 0.000000036 0.000000128 -0.000000272 48 1 -0.000000137 0.000001189 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001596 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000013 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 18 114 DE= -5.59D-11 DEPred=-1.85D-11 R= 3.02D+00 Trust test= 3.02D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00128 0.00241 0.00315 0.00460 0.00579 Eigenvalues --- 0.00717 0.00960 0.01209 0.01421 0.01454 Eigenvalues --- 0.01749 0.01842 0.01933 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02204 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02667 0.02752 0.02885 0.03816 Eigenvalues --- 0.04740 0.04885 0.05193 0.05527 0.05607 Eigenvalues --- 0.05618 0.05823 0.05982 0.06426 0.07225 Eigenvalues --- 0.07815 0.08037 0.08276 0.09426 0.12288 Eigenvalues --- 0.13958 0.15215 0.15334 0.15943 0.15995 Eigenvalues --- 0.16001 0.16006 0.16010 0.16012 0.16018 Eigenvalues --- 0.16023 0.16107 0.16110 0.16453 0.17378 Eigenvalues --- 0.18070 0.18768 0.20287 0.21021 0.21964 Eigenvalues --- 0.22433 0.22756 0.23100 0.23984 0.24124 Eigenvalues --- 0.24161 0.24480 0.24847 0.24905 0.25035 Eigenvalues --- 0.25162 0.25708 0.25757 0.26167 0.26517 Eigenvalues --- 0.27002 0.27317 0.28230 0.29201 0.30719 Eigenvalues --- 0.31799 0.32029 0.33324 0.34244 0.34440 Eigenvalues --- 0.34538 0.34664 0.34729 0.34861 0.35208 Eigenvalues --- 0.35309 0.35437 0.35500 0.35537 0.35577 Eigenvalues --- 0.35654 0.35704 0.35756 0.36018 0.36138 Eigenvalues --- 0.36209 0.40413 0.40972 0.41825 0.42040 Eigenvalues --- 0.42446 0.42938 0.44013 0.44745 0.45450 Eigenvalues --- 0.45727 0.46173 0.46742 0.46982 0.47135 Eigenvalues --- 0.47339 0.48053 0.49188 0.49482 0.51164 Eigenvalues --- 0.51450 0.53056 0.53689 0.54903 0.59484 Eigenvalues --- 0.62828 0.64222 1.25614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.06297678D-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= 1.28254144D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 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 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.042797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801142 2.573672 2 9 0 -3.571809 -1.088427 1.762077 3 9 0 -7.055754 -1.114358 -1.388149 4 8 0 -0.881491 0.248940 -1.298831 5 7 0 -2.097698 2.061160 0.693426 6 7 0 1.545451 -1.031312 0.247033 7 7 0 -1.780923 2.763222 -0.430098 8 7 0 -3.429273 3.811262 0.714019 9 7 0 8.644190 1.043174 -1.642079 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588489 0.252278 12 6 0 -1.417775 0.807717 0.993749 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813845 -2.555118 -0.943448 15 6 0 0.473757 -1.417737 0.869468 16 6 0 -3.985249 -0.883650 0.479318 17 6 0 -3.549056 -0.283565 -1.777166 18 6 0 2.657255 -1.002419 1.071297 19 6 0 -5.327664 -1.107730 0.209040 20 6 0 -4.888876 -0.495676 -2.100926 21 6 0 -3.082340 2.703244 1.354393 22 6 0 2.414601 -1.387435 2.368539 23 6 0 -5.757329 -0.904319 -1.097021 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610173 3.797926 -0.369610 26 6 0 5.138497 -0.616838 1.258694 27 6 0 4.007935 -0.103708 -0.816649 28 6 0 6.344644 -0.202551 0.711588 29 6 0 5.210074 0.312435 -1.373786 30 6 0 6.390328 0.267279 -0.612927 31 6 0 7.633469 0.695270 -1.181393 32 1 0 -1.542248 -2.027665 1.017403 33 1 0 -0.355615 1.018413 1.134290 34 1 0 -1.835897 0.425660 1.924257 35 1 0 -0.157222 -2.147938 -1.712951 36 1 0 -1.803880 -2.721147 -1.375102 37 1 0 -0.415026 -3.519414 -0.617064 38 1 0 -1.049491 1.210156 -1.366282 39 1 0 -2.849500 0.027225 -2.543518 40 1 0 -6.008122 -1.427818 0.988359 41 1 0 -5.258934 -0.349822 -3.109122 42 1 0 -3.501926 2.336904 2.280665 43 1 0 3.102667 -1.446900 3.198623 44 1 0 -2.616103 4.564909 -1.131416 45 1 0 5.127387 -0.983406 2.279593 46 1 0 3.094379 -0.069946 -1.398034 47 1 0 7.254725 -0.241977 1.300112 48 1 0 5.242797 0.674071 -2.395806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782202 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154888 3.637982 6.244933 2.955061 0.000000 6 N 2.575969 5.337131 8.755652 3.149411 4.799497 7 N 6.022558 4.779969 6.616443 2.808075 1.362184 8 N 7.241515 5.012554 6.467782 4.820051 2.199176 9 N 9.388878 12.859341 15.849533 9.564896 11.039884 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854687 3.112905 6.392176 2.404640 3.867677 12 C 3.742961 2.970783 6.415187 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947910 14 C 3.923029 4.132483 6.421447 2.827299 5.063364 15 C 1.768805 4.155936 7.866537 3.052217 4.329675 16 C 5.260098 1.363208 3.601203 3.752050 3.504368 17 C 6.303253 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267840 10.020177 4.439159 5.669027 19 C 6.559980 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704944 21 C 6.039659 3.844809 6.154969 4.231659 1.348581 22 C 1.725638 6.024476 10.191904 5.195340 5.921119 23 C 7.526504 3.603448 1.347137 5.014432 5.039114 24 C 4.000753 7.643283 11.181129 5.223398 6.599260 25 C 7.163516 5.417128 6.703070 4.055501 2.099770 26 C 4.730119 8.737575 12.488117 6.597785 7.736518 27 C 4.997735 8.066723 11.124444 4.925785 6.651746 28 C 6.107512 10.011211 13.594519 7.514164 8.740586 29 C 6.318622 9.429609 12.348541 6.092357 7.793261 30 C 6.798876 10.330671 13.539092 7.304119 8.773320 31 C 8.227311 11.721939 14.801715 8.527458 10.003809 32 H 2.781434 2.357080 6.084370 3.314283 4.139079 33 H 3.353847 3.895741 7.470159 2.605515 2.077627 34 H 3.475205 2.309145 6.371075 3.366068 2.063575 35 H 4.395668 4.985759 6.983089 2.537930 5.222318 36 H 4.792828 3.953889 5.492188 3.110954 5.218773 37 H 3.807224 4.640613 7.104797 3.857835 5.974242 38 H 5.275997 4.629493 6.440422 0.978115 2.462792 39 H 6.519094 4.506057 4.508953 2.339116 3.896140 40 H 6.953445 2.578651 2.616023 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774691 5.501420 42 H 5.941738 3.465070 6.164503 4.902964 2.137105 43 H 2.458085 6.836725 11.150900 6.243115 6.754723 44 H 8.099239 6.422295 7.213216 4.654512 3.141266 45 H 4.460954 8.715209 12.723930 7.101437 7.999197 46 H 4.925314 7.447260 10.203730 3.989872 5.989448 47 H 6.807331 10.869395 14.586899 8.555322 9.650924 48 H 7.140769 9.904124 12.468689 6.236264 8.083948 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958195 2.263725 0.000000 9 N 7.633109 10.635340 12.608808 0.000000 10 C 3.240263 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982359 10.076065 1.572642 12 C 3.566555 2.446062 3.625694 10.404142 1.555421 13 C 4.692807 3.474082 4.457981 11.854983 1.542536 14 C 3.050493 5.429872 7.079439 10.143482 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537544 4.357266 4.733539 12.950510 2.585603 17 C 5.532676 3.771445 4.794576 12.265959 2.559821 18 C 1.384324 6.010962 7.768204 6.884059 4.467456 19 C 6.873645 5.288869 5.296732 14.257130 3.879799 20 C 6.870254 4.803275 5.348278 13.628004 3.857593 21 C 6.048934 2.209455 1.325951 12.216636 3.628887 22 C 2.320137 6.531673 7.994671 7.797481 4.856443 23 C 7.426520 5.450454 5.562051 14.542819 4.347263 24 C 2.461847 6.697409 8.586082 5.409884 5.568065 25 C 6.400859 1.327376 1.358438 11.656266 4.163058 26 C 3.755693 7.883857 9.659783 4.843554 6.864720 27 C 2.838257 6.471444 8.542950 4.846807 5.615125 28 C 4.892332 8.724912 10.565990 3.518450 7.959426 29 C 4.226366 7.467994 9.551912 3.521238 6.906405 30 C 5.089077 8.545905 10.523553 2.596356 7.985696 31 C 6.487330 9.668074 11.648444 1.163970 9.303086 32 H 3.334677 5.010471 6.143776 10.966606 2.150741 33 H 2.933027 2.742840 4.174207 9.418351 2.165306 34 H 4.045907 3.318163 3.932661 11.087485 2.198709 35 H 2.826214 5.329316 7.218626 9.362323 2.845344 36 H 4.087160 5.565236 7.048311 11.108716 2.785482 37 H 3.283411 6.432118 8.037181 10.194963 3.518417 38 H 3.789550 1.955363 4.093503 9.699042 1.947386 39 H 5.312558 3.618574 5.026591 11.573663 2.720136 40 H 7.600213 6.119317 5.845826 15.090237 4.741281 41 H 7.617602 5.381892 5.939586 14.049538 4.727916 42 H 6.399730 3.239110 2.152532 12.829255 4.032850 43 H 3.362963 7.398797 8.745729 7.767969 5.879041 44 H 7.108891 2.106050 2.152872 11.809216 5.000803 45 H 4.118721 8.312905 9.932587 5.643975 7.164563 46 H 2.455535 5.721216 7.879250 5.665598 4.826094 47 H 5.858997 9.678213 11.442031 3.498388 8.941536 48 H 4.854204 7.586910 9.732305 3.503401 7.224484 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662135 1.400478 3.651906 4.947124 18 C 3.693102 4.459649 5.944433 4.303325 2.231790 19 C 4.457999 4.424019 2.457947 4.878291 5.847115 20 C 4.761919 4.829534 2.447150 4.710301 6.199296 21 C 4.941079 2.548306 3.663140 6.170617 5.464747 22 C 3.934240 4.625564 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214092 6.554167 24 C 4.957893 5.563966 7.076570 5.360066 3.595841 25 C 5.686742 3.495985 4.290461 6.627010 6.184583 26 C 6.194403 6.714480 8.378527 6.636018 4.748972 27 C 5.233979 5.791940 7.081814 5.410643 4.130385 28 C 7.386265 7.832969 9.479928 7.714770 5.997409 29 C 6.598500 7.055416 8.351326 6.685481 5.518911 30 C 7.568435 7.989990 9.476287 7.744371 6.327921 31 C 8.945428 9.309613 10.775918 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839847 4.260677 3.137705 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796263 3.771562 39 H 3.774076 3.895031 2.132920 3.656858 4.977993 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645315 5.738288 3.432396 5.414083 7.059275 42 H 5.129772 2.887603 3.960045 6.446128 5.647553 43 H 4.968837 5.511729 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093918 7.346989 7.024444 45 H 6.384028 6.906566 8.651705 6.939489 4.881943 46 H 4.577296 5.181742 6.231802 4.653703 3.718302 47 H 8.327265 8.741165 10.466013 8.688269 6.895607 48 H 7.057961 7.474634 8.593891 7.015691 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866497 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800896 4.352645 6.837765 4.569118 5.043401 22 C 6.691863 7.346469 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844907 1.474387 9.298041 9.216258 25 C 4.952643 4.418290 7.270854 5.637824 5.159938 26 C 9.160859 9.208751 2.518006 10.530113 10.575913 27 C 8.135037 7.619912 2.489249 9.445291 8.997570 28 C 10.354927 10.202243 3.790253 11.718135 11.583960 29 C 9.456139 8.788645 3.771493 10.750169 10.157291 30 C 10.496200 10.022486 4.287724 11.826987 11.402486 31 C 11.842531 11.241082 5.720093 13.159600 12.612415 32 H 2.750737 3.857302 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628376 5.486150 5.771442 34 H 2.902043 4.139861 4.791176 4.181590 5.135333 35 H 4.588927 3.870988 4.121351 5.613337 5.026833 36 H 3.402004 3.024748 5.370346 4.186845 3.872563 37 H 4.571191 4.651741 4.315639 5.534680 5.600016 38 H 4.050794 2.940723 4.957545 5.114391 4.265025 39 H 3.355168 1.083172 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721615 4.830639 7.109792 4.414800 5.398656 43 H 7.612517 8.387923 2.218439 8.951152 9.636121 44 H 5.844298 4.979467 7.978432 6.428703 5.631604 45 H 9.289298 9.603527 2.749890 10.658834 10.943142 46 H 7.369376 6.657673 2.675478 8.636579 8.025439 47 H 11.288156 11.233569 4.665551 12.659245 12.613425 48 H 9.790283 8.865464 4.638582 11.031531 10.203238 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804311 2.546449 9.844817 0.000000 25 C 2.096058 7.722292 5.704808 7.931761 0.000000 26 C 8.866468 3.040589 11.151281 1.406465 9.065506 27 C 7.928708 3.785775 9.802039 1.406135 7.695580 28 C 9.885589 4.426587 12.256480 2.431518 9.867195 29 C 9.051135 4.970837 11.038162 2.431243 8.620515 30 C 9.976758 5.237712 12.213622 2.813531 9.671281 31 C 11.193334 6.646522 13.486262 4.245916 10.733949 32 H 4.986677 4.229908 4.847639 5.704626 6.082909 33 H 3.212807 3.871121 6.152574 4.633062 3.882066 34 H 2.658149 4.642353 5.125875 6.040115 4.151326 35 H 6.441963 4.883769 5.769502 4.927684 6.570756 36 H 6.205531 5.795620 4.359811 6.424045 6.645256 37 H 7.051431 4.633137 5.967351 5.385283 7.643518 38 H 3.709968 5.718069 5.167905 5.629198 3.182081 39 H 4.733815 7.337597 3.378697 7.476987 4.359053 40 H 5.075417 8.535150 2.164661 10.006483 6.379541 41 H 5.829386 9.484965 2.145790 9.896382 5.632466 42 H 1.080850 6.991689 5.196262 8.194222 3.154959 43 H 7.673278 1.079819 9.861363 2.953570 8.536805 44 H 3.140449 8.543306 6.307213 8.497098 1.081039 45 H 9.046933 2.744149 11.396702 2.166607 9.473608 46 H 7.308783 4.047833 8.896040 2.148702 6.968501 47 H 10.748590 5.087279 13.247585 3.414328 10.790042 48 H 9.353579 5.911639 11.188428 3.414062 8.690976 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832350 6.153852 8.101088 7.535762 8.417275 33 H 5.733654 4.909775 6.823701 6.145383 7.008902 34 H 7.083216 6.476355 8.293761 7.780463 8.610062 35 H 6.262554 4.725545 7.206746 5.914079 7.064966 36 H 7.717615 6.398441 8.780435 7.641869 8.755378 37 H 6.541027 5.591912 7.645917 6.848171 7.787934 38 H 6.965602 5.254132 7.809387 6.323616 7.537073 39 H 8.870159 7.072739 9.756064 8.149009 9.442417 40 H 11.179350 10.263173 12.416469 11.595521 12.615824 41 H 11.280766 9.549391 12.217304 10.632502 11.929673 42 H 9.188357 8.482214 10.289109 9.661905 10.512511 43 H 2.932052 4.329675 4.271319 5.333230 5.317428 44 H 9.627925 8.110052 10.316022 8.910180 9.992709 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271140 0.000000 34 H 9.969285 2.631999 1.779506 0.000000 35 H 8.310310 3.063919 4.262854 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102764 2.483430 4.864427 4.903142 1.774367 38 H 8.700177 4.050710 2.602132 3.472970 3.491865 39 H 10.592181 4.314121 4.552822 4.598603 3.559429 40 H 13.975275 4.506072 6.160858 4.660337 6.484495 41 H 13.077553 5.801476 6.627303 6.136241 5.586589 42 H 11.776154 4.948296 3.598870 2.560377 6.873850 43 H 6.655945 5.164324 4.722177 5.433223 5.936488 44 H 10.955835 7.016596 4.777118 5.203772 7.172628 45 H 4.590951 6.867870 5.948303 7.113301 6.724852 46 H 4.608234 5.582591 4.415841 5.965809 3.871710 47 H 2.679506 8.980832 7.715787 9.136450 8.224853 48 H 2.681522 8.061402 6.627394 8.296539 6.131087 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164184 4.713442 2.454637 0.000000 40 H 4.993425 6.183435 6.090259 4.956631 0.000000 41 H 4.535130 6.302389 4.815644 2.503486 4.302640 42 H 6.467756 7.226496 4.536983 5.388229 4.703638 43 H 6.827654 5.588287 6.718536 8.400805 9.375079 44 H 7.335236 8.394377 3.709959 4.758054 7.204999 45 H 8.026144 6.748356 7.500530 9.376273 11.218928 46 H 5.569769 4.982436 4.337204 6.054030 9.507587 47 H 9.765315 8.558169 8.841853 10.813942 13.319404 48 H 7.888282 7.263622 6.398452 8.119452 11.935396 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531268 7.666842 0.000000 44 H 5.920342 4.170250 9.359242 0.000000 45 H 11.718163 9.246053 2.271328 10.118320 0.000000 46 H 8.531353 7.926979 4.798472 7.359522 4.300287 47 H 13.268182 11.104848 4.721840 11.245076 2.456556 48 H 10.575610 10.055076 6.354235 8.860000 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566286698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3077 1965. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000214 -0.000000790 -0.000000600 2 9 0.000000130 -0.000000851 -0.000000218 3 9 0.000000048 -0.000000085 -0.000000127 4 8 -0.000000083 0.000000326 0.000000106 5 7 -0.000000141 -0.000000345 0.000000668 6 7 0.000000038 0.000000012 -0.000000312 7 7 -0.000000259 0.000000049 0.000000996 8 7 -0.000000320 -0.000000441 0.000001337 9 7 -0.000000159 0.000001198 0.000000119 10 6 0.000000041 -0.000000107 0.000000079 11 6 0.000000136 -0.000000133 -0.000000457 12 6 -0.000000037 -0.000000443 0.000000302 13 6 0.000000070 -0.000000079 0.000000010 14 6 0.000000173 0.000000219 -0.000000773 15 6 0.000000107 -0.000000229 -0.000000485 16 6 0.000000006 -0.000000489 -0.000000083 17 6 -0.000000087 0.000000324 -0.000000027 18 6 0.000000215 -0.000000107 -0.000000336 19 6 0.000000016 -0.000000465 -0.000000289 20 6 -0.000000141 0.000000280 0.000000044 21 6 -0.000000141 -0.000000704 0.000001049 22 6 0.000000146 -0.000000608 -0.000000498 23 6 0.000000149 -0.000000085 0.000000009 24 6 0.000000067 0.000000141 -0.000000288 25 6 -0.000000233 -0.000000192 0.000001370 26 6 -0.000000018 -0.000000018 -0.000000344 27 6 -0.000000036 0.000000538 -0.000000064 28 6 -0.000000022 0.000000223 -0.000000143 29 6 -0.000000131 0.000000834 -0.000000036 30 6 -0.000000055 0.000000710 -0.000000117 31 6 0.000000027 0.000001004 -0.000000023 32 1 0.000000190 -0.000000450 -0.000000576 33 1 -0.000000055 -0.000000391 0.000000376 34 1 -0.000000002 -0.000000786 0.000000235 35 1 0.000000106 0.000000553 -0.000000665 36 1 0.000000150 0.000000306 -0.000000812 37 1 0.000000239 0.000000170 -0.000001110 38 1 -0.000000134 0.000000419 0.000000461 39 1 -0.000000049 0.000000622 0.000000105 40 1 0.000000172 -0.000000778 -0.000000265 41 1 -0.000000063 0.000000612 0.000000078 42 1 -0.000000155 -0.000001014 0.000000949 43 1 0.000000206 -0.000000807 -0.000000549 44 1 -0.000000404 0.000000173 0.000001608 45 1 0.000000147 -0.000000336 -0.000000439 46 1 -0.000000037 0.000000691 -0.000000096 47 1 0.000000093 0.000000142 -0.000000244 48 1 -0.000000121 0.000001186 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001608 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000024 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 18 115 DE= 2.00D-11 DEPred=-1.04D-12 R=-1.92D+01 Trust test=-1.92D+01 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00139 0.00241 0.00316 0.00463 0.00575 Eigenvalues --- 0.00718 0.00960 0.01203 0.01423 0.01454 Eigenvalues --- 0.01748 0.01839 0.01933 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02383 Eigenvalues --- 0.02445 0.02665 0.02751 0.02890 0.03814 Eigenvalues --- 0.04740 0.04891 0.05198 0.05527 0.05598 Eigenvalues --- 0.05623 0.05826 0.05944 0.06424 0.07202 Eigenvalues --- 0.07820 0.08039 0.08284 0.09422 0.12292 Eigenvalues --- 0.13947 0.15182 0.15321 0.15946 0.15995 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16104 0.16111 0.16442 0.17378 Eigenvalues --- 0.18073 0.18764 0.20236 0.20863 0.21960 Eigenvalues --- 0.22435 0.22757 0.23102 0.23973 0.24122 Eigenvalues --- 0.24151 0.24486 0.24846 0.24908 0.25034 Eigenvalues --- 0.25165 0.25701 0.25755 0.26159 0.26516 Eigenvalues --- 0.26987 0.27303 0.28225 0.29206 0.30721 Eigenvalues --- 0.31804 0.32029 0.33257 0.34234 0.34440 Eigenvalues --- 0.34538 0.34663 0.34732 0.34860 0.35208 Eigenvalues --- 0.35323 0.35438 0.35510 0.35538 0.35581 Eigenvalues --- 0.35654 0.35713 0.35748 0.36024 0.36126 Eigenvalues --- 0.36215 0.40383 0.40974 0.41909 0.42050 Eigenvalues --- 0.42442 0.42976 0.44005 0.44693 0.45453 Eigenvalues --- 0.45738 0.46163 0.46687 0.46965 0.47124 Eigenvalues --- 0.47238 0.48013 0.49156 0.49490 0.51021 Eigenvalues --- 0.51448 0.53026 0.53642 0.54875 0.59459 Eigenvalues --- 0.62680 0.64188 1.25578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-6.61355517D-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= 1.38676541D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 -0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 -0.00000 0.00000 0.00000 0.00000 2.25020 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 -0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 -0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 0.00000 0.00000 3.13391 D5 -2.78353 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 -0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 1.09108 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0.00000 0.00000 3.13882 D30 -0.90671 -0.00000 0.00000 0.00000 0.00000 -0.90671 D31 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D32 -2.97089 -0.00000 0.00000 0.00000 0.00000 -2.97088 D33 -2.97440 -0.00000 0.00000 0.00000 0.00000 -2.97440 D34 -0.80319 0.00000 0.00000 0.00000 0.00000 -0.80319 D35 1.24461 -0.00000 0.00000 0.00000 0.00000 1.24461 D36 1.18753 0.00000 0.00000 0.00000 0.00000 1.18753 D37 -2.92445 0.00000 0.00000 0.00000 0.00000 -2.92445 D38 -0.87665 -0.00000 0.00000 0.00000 0.00000 -0.87665 D39 1.15717 -0.00000 0.00000 -0.00000 -0.00000 1.15717 D40 -0.92873 -0.00000 0.00000 -0.00000 -0.00000 -0.92874 D41 -3.02844 -0.00000 0.00000 -0.00000 -0.00000 -3.02844 D42 -3.07933 -0.00000 0.00000 -0.00000 -0.00000 -3.07933 D43 1.11795 -0.00000 0.00000 -0.00000 -0.00000 1.11795 D44 -0.98175 -0.00000 0.00000 -0.00000 -0.00000 -0.98176 D45 -0.97061 0.00000 0.00000 -0.00000 -0.00000 -0.97061 D46 -3.05652 0.00000 0.00000 -0.00000 -0.00000 -3.05652 D47 1.12697 0.00000 0.00000 -0.00000 -0.00000 1.12697 D48 -3.09134 0.00000 0.00000 -0.00000 -0.00000 -3.09135 D49 0.05740 -0.00000 0.00000 -0.00000 -0.00000 0.05740 D50 1.13564 -0.00000 0.00000 -0.00000 -0.00000 1.13564 D51 -1.99880 -0.00000 0.00000 -0.00000 -0.00000 -1.99880 D52 -0.97974 -0.00000 0.00000 -0.00000 -0.00000 -0.97974 D53 2.16900 -0.00000 0.00000 -0.00000 -0.00000 2.16900 D54 1.12591 -0.00000 0.00000 0.00000 0.00000 1.12591 D55 -0.97779 -0.00000 0.00000 0.00000 0.00000 -0.97778 D56 -3.06642 -0.00000 0.00000 0.00000 0.00000 -3.06642 D57 -1.07871 0.00000 0.00000 0.00000 0.00000 -1.07871 D58 3.10078 0.00000 0.00000 0.00000 0.00000 3.10079 D59 1.01215 0.00000 0.00000 0.00000 0.00000 1.01215 D60 -3.12149 -0.00000 0.00000 0.00000 0.00000 -3.12148 D61 1.05801 0.00000 0.00000 0.00000 0.00000 1.05801 D62 -1.03063 0.00000 0.00000 0.00000 0.00000 -1.03062 D63 1.96625 -0.00000 0.00000 0.00000 0.00000 1.96625 D64 -1.21101 -0.00000 0.00000 0.00000 0.00000 -1.21101 D65 -2.13186 -0.00000 0.00000 0.00000 0.00000 -2.13186 D66 0.97406 -0.00000 0.00000 0.00000 0.00000 0.97407 D67 -0.07107 -0.00000 0.00000 0.00000 0.00000 -0.07106 D68 3.03486 0.00000 0.00000 0.00000 0.00000 3.03486 D69 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D70 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D71 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D74 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D75 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00426 D76 -3.12930 -0.00000 0.00000 -0.00000 -0.00000 -3.12930 D77 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D78 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D79 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D80 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D81 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D82 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D83 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00825 0.00000 0.00000 -0.00000 -0.00000 -0.00825 D85 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D86 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13631 D87 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D88 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D89 -3.05551 -0.00000 0.00000 -0.00003 -0.00003 -3.05554 D90 0.08706 -0.00000 0.00000 -0.00003 -0.00003 0.08703 D91 0.09070 -0.00000 0.00000 -0.00004 -0.00004 0.09066 D92 -3.04991 -0.00000 0.00000 -0.00004 -0.00004 -3.04995 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 -0.00000 -0.00000 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.190793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801155 2.573664 2 9 0 -3.571807 -1.088434 1.762075 3 9 0 -7.055758 -1.114349 -1.388144 4 8 0 -0.881494 0.248942 -1.298832 5 7 0 -2.097695 2.061157 0.693430 6 7 0 1.545450 -1.031312 0.247030 7 7 0 -1.780921 2.763222 -0.430093 8 7 0 -3.429269 3.811261 0.714027 9 7 0 8.644192 1.043175 -1.642077 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895875 -1.588491 0.252271 12 6 0 -1.417774 0.807713 0.993750 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813845 -2.555117 -0.943458 15 6 0 0.473756 -1.417741 0.869462 16 6 0 -3.985248 -0.883653 0.479318 17 6 0 -3.549059 -0.283558 -1.777165 18 6 0 2.657254 -1.002422 1.071295 19 6 0 -5.327665 -1.107730 0.209041 20 6 0 -4.888881 -0.495667 -2.100923 21 6 0 -3.082337 2.703242 1.354399 22 6 0 2.414601 -1.387446 2.368535 23 6 0 -5.757332 -0.904313 -1.097018 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610169 3.797927 -0.369601 26 6 0 5.138489 -0.616802 1.258707 27 6 0 4.007942 -0.103741 -0.816661 28 6 0 6.344637 -0.202515 0.711601 29 6 0 5.210081 0.312402 -1.373797 30 6 0 6.390328 0.267280 -0.612926 31 6 0 7.633470 0.695270 -1.181392 32 1 0 -1.542248 -2.027670 1.017396 33 1 0 -0.355614 1.018408 1.134291 34 1 0 -1.835897 0.425654 1.924257 35 1 0 -0.157222 -2.147934 -1.712959 36 1 0 -1.803880 -2.721143 -1.375112 37 1 0 -0.415028 -3.519414 -0.617077 38 1 0 -1.049491 1.210158 -1.366280 39 1 0 -2.849505 0.027234 -2.543516 40 1 0 -6.008121 -1.427821 0.988361 41 1 0 -5.258940 -0.349808 -3.109117 42 1 0 -3.501922 2.336900 2.280671 43 1 0 3.102667 -1.446919 3.198617 44 1 0 -2.616098 4.564912 -1.131406 45 1 0 5.127374 -0.983339 2.279617 46 1 0 3.094391 -0.070006 -1.398056 47 1 0 7.254713 -0.241913 1.300137 48 1 0 5.242809 0.674010 -2.395826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782200 4.697069 0.000000 4 O 4.676225 4.289000 6.323613 0.000000 5 N 5.154891 3.637985 6.244932 2.955061 0.000000 6 N 2.575968 5.337129 8.755653 3.149413 4.799495 7 N 6.022561 4.779972 6.616444 2.808074 1.362184 8 N 7.241518 5.012558 6.467781 4.820050 2.199176 9 N 9.388879 12.859340 15.849536 9.564899 11.039883 10 C 3.913957 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112904 6.392177 2.404639 3.867677 12 C 3.742964 2.970784 6.415185 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267837 10.020178 4.439161 5.669025 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039662 3.844813 6.154967 4.231659 1.348581 22 C 1.725638 6.024473 10.191904 5.195342 5.921120 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643280 11.181130 5.223401 6.599257 25 C 7.163519 5.417132 6.703070 4.055501 2.099770 26 C 4.730119 8.737567 12.488115 6.597781 7.736496 27 C 4.997736 8.066728 11.124449 4.925795 6.651765 28 C 6.107512 10.011204 13.594519 7.514161 8.740567 29 C 6.318623 9.429612 12.348547 6.092366 7.793277 30 C 6.798876 10.330669 13.539095 7.304122 8.773318 31 C 8.227312 11.721938 14.801718 8.527461 10.003808 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353849 3.895741 7.470158 2.605516 2.077627 34 H 3.475208 2.309145 6.371072 3.366068 2.063575 35 H 4.395667 4.985759 6.983093 2.537929 5.222317 36 H 4.792827 3.953890 5.492192 3.110951 5.218773 37 H 3.807223 4.640612 7.104799 3.857834 5.974243 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941742 3.465074 6.164500 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243119 6.754726 44 H 8.099242 6.422300 7.213217 4.654512 3.141266 45 H 4.460954 8.715196 12.723927 7.101430 7.999161 46 H 4.925315 7.447270 10.203738 3.989891 5.989485 47 H 6.807331 10.869384 14.586897 8.555316 9.650895 48 H 7.140770 9.904131 12.468697 6.236278 8.083977 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635339 12.608805 0.000000 10 C 3.240263 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404142 1.555421 13 C 4.692808 3.474083 4.457982 11.854985 1.542537 14 C 3.050495 5.429871 7.079440 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733542 12.950511 2.585603 17 C 5.532679 3.771444 4.794574 12.265963 2.559821 18 C 1.384325 6.010959 7.768201 6.884059 4.467457 19 C 6.873645 5.288871 5.296734 14.257131 3.879799 20 C 6.870256 4.803275 5.348275 13.628009 3.857593 21 C 6.048931 2.209455 1.325951 12.216634 3.628888 22 C 2.320137 6.531673 7.994671 7.797482 4.856444 23 C 7.426521 5.450454 5.562051 14.542822 4.347263 24 C 2.461847 6.697406 8.586078 5.409885 5.568065 25 C 6.400856 1.327376 1.358438 11.656264 4.163058 26 C 3.755694 7.883834 9.659756 4.843554 6.864714 27 C 2.838255 6.471464 8.542971 4.846807 5.615133 28 C 4.892333 8.724892 10.565966 3.518451 7.959421 29 C 4.226365 7.468012 9.551931 3.521238 6.906412 30 C 5.089077 8.545903 10.523550 2.596356 7.985697 31 C 6.487330 9.668072 11.648442 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933024 2.742840 4.174207 9.418351 2.165306 34 H 4.045905 3.318163 3.932661 11.087485 2.198709 35 H 2.826216 5.329315 7.218626 9.362322 2.845344 36 H 4.087161 5.565235 7.048311 11.108715 2.785481 37 H 3.283413 6.432118 8.037182 10.194964 3.518417 38 H 3.789549 1.955363 4.093502 9.699043 1.947386 39 H 5.312561 3.618572 5.026587 11.573668 2.720136 40 H 7.600212 6.119319 5.845829 15.090238 4.741281 41 H 7.617605 5.381891 5.939582 14.049544 4.727916 42 H 6.399728 3.239110 2.152531 12.829254 4.032851 43 H 3.362963 7.398800 8.745732 7.767972 5.879042 44 H 7.108888 2.106050 2.152872 11.809214 5.000804 45 H 4.118724 8.312868 9.932542 5.643974 7.164553 46 H 2.455532 5.721258 7.879294 5.665598 4.826109 47 H 5.858998 9.678182 11.441993 3.498389 8.941528 48 H 4.854202 7.586942 9.732341 3.503402 7.224495 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947126 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554167 24 C 4.957893 5.563964 7.076571 5.360068 3.595841 25 C 5.686742 3.495985 4.290462 6.627009 6.184583 26 C 6.194405 6.714464 8.378523 6.636029 4.748973 27 C 5.233978 5.791954 7.081821 5.410633 4.130384 28 C 7.386266 7.832955 9.479924 7.714779 5.997410 29 C 6.598499 7.055428 8.351332 6.685472 5.518910 30 C 7.568436 7.989989 9.476289 7.744372 6.327922 31 C 8.945428 9.309613 10.775920 9.054212 7.741596 32 H 1.093659 2.838213 2.639252 2.157247 2.111438 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482975 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129774 2.887603 3.960045 6.446130 5.647553 43 H 4.968837 5.511732 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384032 6.906539 8.651698 6.939509 4.881946 46 H 4.577293 5.181772 6.231815 4.653682 3.718300 47 H 8.327267 8.741145 10.466007 8.688283 6.895609 48 H 7.057959 7.474655 8.593901 7.015675 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866500 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800898 4.352643 6.837762 4.569119 5.043399 22 C 6.691862 7.346471 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216261 25 C 4.952645 4.418289 7.270851 5.637826 5.159937 26 C 9.160854 9.208750 2.518006 10.530108 10.575913 27 C 8.135042 7.619920 2.489249 9.445296 8.997577 28 C 10.354923 10.202242 3.790253 11.718131 11.583961 29 C 9.456144 8.788652 3.771493 10.750173 10.157299 30 C 10.496201 10.022490 4.287725 11.826988 11.402490 31 C 11.842532 11.241086 5.720094 13.159602 12.612420 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902041 4.139859 4.791174 4.181587 5.135330 35 H 4.588929 3.870992 4.121352 5.613340 5.026838 36 H 3.402006 3.024750 5.370347 4.186848 3.872567 37 H 4.571192 4.651744 4.315642 5.534681 5.600019 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083173 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830637 7.109790 4.414800 5.398653 43 H 7.612516 8.387925 2.218439 8.951151 9.636122 44 H 5.844301 4.979466 7.978429 6.428705 5.631604 45 H 9.289289 9.603524 2.749890 10.658827 10.943140 46 H 7.369386 6.657685 2.675478 8.636589 8.025450 47 H 11.288148 11.233566 4.665551 12.659240 12.613424 48 H 9.790292 8.865474 4.638583 11.031539 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116590 8.889542 0.000000 24 C 7.804307 2.546449 9.844818 0.000000 25 C 2.096058 7.722292 5.704808 7.931757 0.000000 26 C 8.866443 3.040588 11.151279 1.406466 9.065480 27 C 7.928727 3.785776 9.802045 1.406135 7.695601 28 C 9.885567 4.426587 12.256478 2.431518 9.867172 29 C 9.051152 4.970839 11.038167 2.431243 8.620534 30 C 9.976756 5.237713 12.213624 2.813532 9.671278 31 C 11.193332 6.646524 13.486265 4.245917 10.733947 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871122 6.152573 4.633059 3.882066 34 H 2.658149 4.642353 5.125872 6.040113 4.151326 35 H 6.441963 4.883770 5.769506 4.927686 6.570755 36 H 6.205532 5.795620 4.359815 6.424046 6.645256 37 H 7.051432 4.633137 5.967353 5.385286 7.643518 38 H 3.709967 5.718070 5.167906 5.629197 3.182080 39 H 4.733812 7.337600 3.378697 7.476990 4.359050 40 H 5.075419 8.535148 2.164661 10.006482 6.379544 41 H 5.829382 9.484967 2.145790 9.896386 5.632463 42 H 1.080850 6.991689 5.196260 8.194218 3.154959 43 H 7.673281 1.079819 9.861363 2.953570 8.536808 44 H 3.140449 8.543306 6.307214 8.497093 1.081039 45 H 9.046892 2.744148 11.396698 2.166607 9.473565 46 H 7.308822 4.047835 8.896049 2.148702 6.968546 47 H 10.748557 5.087279 13.247582 3.414328 10.790006 48 H 9.353610 5.911641 11.188436 3.414062 8.691013 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417274 33 H 5.733634 4.909792 6.823685 6.145397 7.008901 34 H 7.083201 6.476368 8.293748 7.780475 8.610061 35 H 6.262565 4.725534 7.206755 5.914070 7.064966 36 H 7.717626 6.398432 8.780443 7.641861 8.755378 37 H 6.541045 5.591897 7.645931 6.848159 7.787935 38 H 6.965590 5.254145 7.809377 6.323627 7.537073 39 H 8.870160 7.072748 9.756065 8.149017 9.442421 40 H 11.179345 10.263177 12.416464 11.595525 12.615824 41 H 11.280767 9.549399 12.217307 10.632509 11.929678 42 H 9.188334 8.482232 10.289088 9.661921 10.512509 43 H 2.932050 4.329677 4.271318 5.333233 5.317430 44 H 9.627898 8.110074 10.315997 8.910200 9.992706 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969285 2.632000 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730625 4.559516 1.776004 37 H 9.102764 2.483430 4.864427 4.903142 1.774367 38 H 8.700178 4.050710 2.602132 3.472969 3.491864 39 H 10.592186 4.314121 4.552821 4.598601 3.559433 40 H 13.975276 4.506072 6.160857 4.660335 6.484497 41 H 13.077559 5.801477 6.627302 6.136239 5.586595 42 H 11.776153 4.948299 3.598870 2.560377 6.873852 43 H 6.655947 5.164323 4.722180 5.433225 5.936487 44 H 10.955832 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867873 5.948270 7.113275 6.724872 46 H 4.608234 5.582587 4.415876 5.965835 3.871685 47 H 2.679506 8.980834 7.715762 9.136430 8.224867 48 H 2.681522 8.061400 6.627419 8.296558 6.131070 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993428 6.183436 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226498 4.536983 5.388226 4.703639 43 H 6.827653 5.588285 6.718539 8.400808 9.375076 44 H 7.335235 8.394377 3.709959 4.758051 7.205003 45 H 8.026163 6.748387 7.500510 9.376271 11.218919 46 H 5.569750 4.982406 4.337233 6.054043 9.507596 47 H 9.765328 8.558191 8.841838 10.813941 13.319397 48 H 7.888267 7.263599 6.398473 8.119463 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531270 7.666845 0.000000 44 H 5.920340 4.170250 9.359245 0.000000 45 H 11.718163 9.246012 2.271323 10.118276 0.000000 46 H 8.531364 7.927016 4.798475 7.359569 4.300288 47 H 13.268183 11.104815 4.721838 11.245038 2.456555 48 H 10.575619 10.055106 6.354239 8.860039 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564839716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2501 1009. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000229 -0.000000781 -0.000000504 2 9 0.000000130 -0.000000857 -0.000000210 3 9 -0.000000022 -0.000000103 -0.000000129 4 8 -0.000000079 0.000000397 0.000000210 5 7 -0.000000150 -0.000000448 0.000000850 6 7 0.000000105 0.000000089 -0.000000382 7 7 -0.000000254 -0.000000089 0.000001050 8 7 -0.000000226 -0.000000563 0.000001401 9 7 -0.000000188 0.000001179 0.000000140 10 6 -0.000000049 -0.000000030 -0.000000113 11 6 0.000000104 -0.000000162 -0.000000475 12 6 -0.000000063 -0.000000391 0.000000364 13 6 -0.000000088 -0.000000100 -0.000000029 14 6 0.000000140 0.000000279 -0.000000763 15 6 0.000000147 -0.000000275 -0.000000489 16 6 0.000000248 -0.000000401 -0.000000281 17 6 0.000000035 0.000000281 0.000000166 18 6 0.000000068 -0.000000194 -0.000000374 19 6 0.000000117 -0.000000501 -0.000000055 20 6 0.000000126 0.000000350 -0.000000036 21 6 -0.000000167 -0.000000672 0.000000965 22 6 0.000000162 -0.000000568 -0.000000517 23 6 -0.000000083 -0.000000099 -0.000000149 24 6 0.000000006 0.000000125 -0.000000272 25 6 -0.000000371 0.000000086 0.000001285 26 6 0.000000080 -0.000000025 -0.000000310 27 6 -0.000000039 0.000000574 -0.000000099 28 6 0.000000082 0.000000251 -0.000000205 29 6 -0.000000136 0.000000867 -0.000000077 30 6 -0.000000114 0.000000644 0.000000016 31 6 0.000000092 0.000001045 -0.000000062 32 1 0.000000161 -0.000000455 -0.000000582 33 1 -0.000000033 -0.000000404 0.000000375 34 1 0.000000045 -0.000000763 0.000000212 35 1 0.000000107 0.000000539 -0.000000661 36 1 0.000000173 0.000000314 -0.000000795 37 1 0.000000258 0.000000161 -0.000001101 38 1 -0.000000136 0.000000296 0.000000457 39 1 -0.000000138 0.000000595 0.000000150 40 1 0.000000090 -0.000000796 -0.000000235 41 1 -0.000000091 0.000000605 0.000000070 42 1 -0.000000090 -0.000001031 0.000000854 43 1 0.000000183 -0.000000802 -0.000000530 44 1 -0.000000386 0.000000168 0.000001591 45 1 0.000000140 -0.000000368 -0.000000450 46 1 -0.000000057 0.000000704 -0.000000080 47 1 0.000000051 0.000000125 -0.000000286 48 1 -0.000000116 0.000001202 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001591 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000032 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 18 116 DE= 1.27D-11 DEPred=-4.19D-12 R=-3.04D+00 Trust test=-3.04D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00124 0.00241 0.00316 0.00456 0.00579 Eigenvalues --- 0.00718 0.00960 0.01208 0.01423 0.01454 Eigenvalues --- 0.01749 0.01842 0.01935 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02126 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02444 0.02662 0.02766 0.02894 0.03814 Eigenvalues --- 0.04739 0.04893 0.05210 0.05528 0.05607 Eigenvalues --- 0.05647 0.05838 0.05969 0.06426 0.07239 Eigenvalues --- 0.07804 0.08038 0.08272 0.09428 0.12282 Eigenvalues --- 0.13960 0.15205 0.15298 0.15942 0.15995 Eigenvalues --- 0.16001 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16023 0.16109 0.16111 0.16450 0.17376 Eigenvalues --- 0.18067 0.18763 0.20479 0.20956 0.21963 Eigenvalues --- 0.22436 0.22758 0.23097 0.23982 0.24127 Eigenvalues --- 0.24163 0.24479 0.24851 0.24904 0.25040 Eigenvalues --- 0.25173 0.25709 0.25756 0.26154 0.26511 Eigenvalues --- 0.26993 0.27315 0.28232 0.29204 0.30715 Eigenvalues --- 0.31804 0.32031 0.33265 0.34233 0.34440 Eigenvalues --- 0.34536 0.34663 0.34729 0.34866 0.35208 Eigenvalues --- 0.35323 0.35438 0.35510 0.35538 0.35574 Eigenvalues --- 0.35655 0.35712 0.35752 0.36013 0.36130 Eigenvalues --- 0.36210 0.40394 0.41017 0.41963 0.42064 Eigenvalues --- 0.42476 0.42946 0.43986 0.44685 0.45447 Eigenvalues --- 0.45766 0.46162 0.46657 0.46980 0.47142 Eigenvalues --- 0.47279 0.48054 0.49185 0.49477 0.51153 Eigenvalues --- 0.51443 0.53030 0.53750 0.54887 0.59449 Eigenvalues --- 0.62725 0.64186 1.25702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.30587573D-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= 1.24289158D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90972 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 -0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 -0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25020 0.00000 0.00000 0.00000 0.00000 2.25020 A60 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 -0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 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-0.00000 3.13767 D120 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.560899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801136 2.573676 2 9 0 -3.571810 -1.088421 1.762078 3 9 0 -7.055752 -1.114364 -1.388151 4 8 0 -0.881490 0.248939 -1.298830 5 7 0 -2.097697 2.061161 0.693423 6 7 0 1.545450 -1.031312 0.247035 7 7 0 -1.780924 2.763221 -0.430102 8 7 0 -3.429273 3.811263 0.714014 9 7 0 8.644189 1.043177 -1.642079 10 6 0 -1.567084 -0.226784 -0.158139 11 6 0 -0.895876 -1.588488 0.252281 12 6 0 -1.417774 0.807719 0.993748 13 6 0 -3.056455 -0.467854 -0.479199 14 6 0 -0.813846 -2.555120 -0.943442 15 6 0 0.473756 -1.417735 0.869471 16 6 0 -3.985249 -0.883648 0.479318 17 6 0 -3.549054 -0.283570 -1.777167 18 6 0 2.657254 -1.002418 1.071299 19 6 0 -5.327664 -1.107730 0.209039 20 6 0 -4.888874 -0.495683 -2.100928 21 6 0 -3.082339 2.703246 1.354390 22 6 0 2.414601 -1.387430 2.368542 23 6 0 -5.757328 -0.904323 -1.097023 24 6 0 3.950185 -0.573005 0.507603 25 6 0 -2.610174 3.797926 -0.369616 26 6 0 5.138500 -0.616860 1.258687 27 6 0 4.007930 -0.103686 -0.816641 28 6 0 6.344647 -0.202572 0.711580 29 6 0 5.210068 0.312458 -1.373778 30 6 0 6.390327 0.267280 -0.612927 31 6 0 7.633467 0.695272 -1.181394 32 1 0 -1.542250 -2.027662 1.017407 33 1 0 -0.355614 1.018415 1.134287 34 1 0 -1.835895 0.425664 1.924257 35 1 0 -0.157223 -2.147942 -1.712946 36 1 0 -1.803881 -2.721150 -1.375095 37 1 0 -0.415027 -3.519415 -0.617056 38 1 0 -1.049493 1.210154 -1.366285 39 1 0 -2.849498 0.027218 -2.543519 40 1 0 -6.008122 -1.427816 0.988358 41 1 0 -5.258930 -0.349832 -3.109125 42 1 0 -3.501924 2.336907 2.280662 43 1 0 3.102666 -1.446891 3.198626 44 1 0 -2.616104 4.564907 -1.131423 45 1 0 5.127394 -0.983448 2.279578 46 1 0 3.094371 -0.069909 -1.398020 47 1 0 7.254733 -0.242016 1.300098 48 1 0 5.242788 0.674111 -2.395792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456576 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676222 4.288999 6.323613 0.000000 5 N 5.154886 3.637980 6.244935 2.955061 0.000000 6 N 2.575969 5.337131 8.755650 3.149410 4.799497 7 N 6.022558 4.779966 6.616444 2.808075 1.362183 8 N 7.241514 5.012550 6.467785 4.820051 2.199176 9 N 9.388878 12.859341 15.849530 9.564894 11.039882 10 C 3.913956 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112905 6.392174 2.404640 3.867676 12 C 3.742960 2.970783 6.415188 2.419866 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132483 6.421444 2.827300 5.063364 15 C 1.768805 4.155936 7.866536 3.052216 4.329675 16 C 5.260098 1.363208 3.601203 3.752050 3.504368 17 C 6.303253 3.629678 3.624705 2.761932 3.702434 18 C 2.554503 6.267840 10.020176 4.439157 5.669027 19 C 6.559980 2.344210 2.353157 4.886991 4.550734 20 C 7.441397 4.124174 2.363510 4.154148 4.704946 21 C 6.039657 3.844806 6.154972 4.231659 1.348581 22 C 1.725638 6.024477 10.191903 5.195338 5.921118 23 C 7.526504 3.603448 1.347137 5.014432 5.039116 24 C 4.000753 7.643283 11.181127 5.223397 6.599260 25 C 7.163515 5.417125 6.703071 4.055502 2.099770 26 C 4.730119 8.737579 12.488117 6.597787 7.736529 27 C 4.997735 8.066719 11.124440 4.925777 6.651732 28 C 6.107512 10.011214 13.594519 7.514165 8.740595 29 C 6.318622 9.429605 12.348537 6.092350 7.793248 30 C 6.798875 10.330670 13.539090 7.304117 8.773318 31 C 8.227311 11.721938 14.801713 8.527456 10.003807 32 H 2.781435 2.357080 6.084368 3.314283 4.139077 33 H 3.353846 3.895741 7.470160 2.605514 2.077627 34 H 3.475203 2.309146 6.371078 3.366068 2.063576 35 H 4.395668 4.985758 6.983085 2.537931 5.222318 36 H 4.792828 3.953888 5.492184 3.110956 5.218773 37 H 3.807224 4.640614 7.104794 3.857836 5.974242 38 H 5.275997 4.629491 6.440420 0.978115 2.462792 39 H 6.519094 4.506057 4.508953 2.339116 3.896143 40 H 6.953446 2.578652 2.616023 5.858762 5.248940 41 H 8.398245 5.207735 2.602850 4.774691 5.501423 42 H 5.941735 3.465066 6.164508 4.902964 2.137105 43 H 2.458085 6.836725 11.150900 6.243113 6.754721 44 H 8.099239 6.422292 7.213217 4.654513 3.141266 45 H 4.460954 8.715216 12.723932 7.101442 7.999217 46 H 4.925313 7.447252 10.203724 3.989859 5.989421 47 H 6.807332 10.869400 14.586900 8.555325 9.650939 48 H 7.140769 9.904117 12.468683 6.236255 8.083927 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958195 2.263724 0.000000 9 N 7.633109 10.635339 12.608805 0.000000 10 C 3.240262 3.009954 4.531471 10.396393 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566555 2.446062 3.625694 10.404140 1.555421 13 C 4.692806 3.474081 4.457981 11.854981 1.542536 14 C 3.050493 5.429873 7.079439 10.143484 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357264 4.733538 12.950509 2.585603 17 C 5.532674 3.771446 4.794579 12.265956 2.559820 18 C 1.384324 6.010963 7.768204 6.884059 4.467456 19 C 6.873644 5.288868 5.296733 14.257128 3.879799 20 C 6.870252 4.803277 5.348282 13.628002 3.857593 21 C 6.048933 2.209455 1.325951 12.216633 3.628887 22 C 2.320137 6.531673 7.994670 7.797480 4.856443 23 C 7.426519 5.450454 5.562054 14.542817 4.347264 24 C 2.461847 6.697410 8.586082 5.409885 5.568064 25 C 6.400860 1.327376 1.358438 11.656264 4.163058 26 C 3.755692 7.883869 9.659798 4.843554 6.864723 27 C 2.838257 6.471430 8.542934 4.846807 5.615119 28 C 4.892332 8.724923 10.566002 3.518451 7.959428 29 C 4.226367 7.467981 9.551897 3.521239 6.906399 30 C 5.089077 8.545905 10.523551 2.596356 7.985695 31 C 6.487330 9.668072 11.648442 1.163970 9.303085 32 H 3.334678 5.010470 6.143773 10.966606 2.150741 33 H 2.933026 2.742840 4.174208 9.418348 2.165306 34 H 4.045905 3.318163 3.932662 11.087482 2.198709 35 H 2.826214 5.329317 7.218627 9.362324 2.845344 36 H 4.087160 5.565237 7.048312 11.108717 2.785482 37 H 3.283410 6.432119 8.037181 10.194965 3.518417 38 H 3.789551 1.955364 4.093503 9.699042 1.947385 39 H 5.312556 3.618577 5.026595 11.573660 2.720136 40 H 7.600212 6.119316 5.845826 15.090236 4.741282 41 H 7.617599 5.381895 5.939592 14.049535 4.727915 42 H 6.399728 3.239110 2.152532 12.829252 4.032849 43 H 3.362963 7.398795 8.745726 7.767969 5.879040 44 H 7.108892 2.106050 2.152872 11.809215 5.000803 45 H 4.118719 8.312927 9.932613 5.643975 7.164569 46 H 2.455536 5.721188 7.879220 5.665598 4.826083 47 H 5.858996 9.678230 11.442052 3.498388 8.941540 48 H 4.854205 7.586886 9.732279 3.503402 7.224476 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545964 0.000000 14 C 1.539760 3.927611 3.098628 0.000000 15 C 1.511943 2.923350 3.896610 2.497642 0.000000 16 C 3.176880 3.117256 1.397962 3.856924 4.507792 17 C 3.586200 3.662136 1.400478 3.651904 4.947123 18 C 3.693102 4.459649 5.944432 4.303324 2.231790 19 C 4.457998 4.424020 2.457947 4.878289 5.847114 20 C 4.761917 4.829536 2.447150 4.710299 6.199295 21 C 4.941078 2.548306 3.663140 6.170617 5.464746 22 C 3.934240 4.625563 6.236000 4.770284 2.452552 23 C 5.091406 5.112156 2.804804 5.214090 6.554166 24 C 4.957893 5.563966 7.076569 5.360065 3.595841 25 C 5.686741 3.495985 4.290461 6.627010 6.184584 26 C 6.194402 6.714488 8.378529 6.636012 4.748971 27 C 5.233980 5.791928 7.081809 5.410650 4.130385 28 C 7.386264 7.832975 9.479929 7.714766 5.997409 29 C 6.598501 7.055406 8.351321 6.685486 5.518911 30 C 7.568435 7.989988 9.476286 7.744371 6.327921 31 C 8.945428 9.309611 10.775917 9.054213 7.741596 32 H 1.093659 2.838211 2.639251 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781357 1.089329 2.839848 4.260676 3.137703 35 H 2.172721 4.201323 3.570767 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723372 38 H 3.236627 2.422260 2.762341 3.796263 3.771564 39 H 3.774075 3.895032 2.132920 3.656856 4.977992 40 H 5.167464 5.105775 3.433306 5.655367 6.482976 41 H 5.645313 5.738290 3.432396 5.414079 7.059273 42 H 5.129770 2.887602 3.960045 6.446126 5.647551 43 H 4.968837 5.511727 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093917 7.346990 7.024444 45 H 6.384026 6.906581 8.651709 6.939478 4.881942 46 H 4.577297 5.181721 6.231794 4.653716 3.718302 47 H 8.327264 8.741176 10.466016 8.688261 6.895607 48 H 7.057962 7.474618 8.593884 7.015701 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866496 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201455 2.429627 0.000000 21 C 3.800896 4.352648 6.837765 4.569119 5.043406 22 C 6.691863 7.346468 1.374756 8.042658 8.608840 23 C 2.371823 2.392573 8.690019 1.389886 1.388893 24 C 7.941562 7.844905 1.474387 9.298040 9.216256 25 C 4.952641 4.418292 7.270855 5.637823 5.159941 26 C 9.160862 9.208751 2.518006 10.530114 10.575913 27 C 8.135033 7.619907 2.489249 9.445287 8.997565 28 C 10.354929 10.202243 3.790253 11.718136 11.583960 29 C 9.456135 8.788640 3.771492 10.750164 10.157286 30 C 10.496199 10.022484 4.287724 11.826985 11.402483 31 C 11.842530 11.241079 5.720094 13.159599 12.612413 32 H 2.750736 3.857301 4.323177 3.978579 4.823989 33 H 4.149828 4.513291 3.628376 5.486151 5.771443 34 H 2.902045 4.139863 4.791174 4.181592 5.135336 35 H 4.588926 3.870985 4.121350 5.613335 5.026829 36 H 3.402003 3.024746 5.370345 4.186843 3.872560 37 H 4.571191 4.651740 4.315637 5.534678 5.600013 38 H 4.050793 2.940721 4.957546 5.114389 4.265024 39 H 3.355168 1.083172 6.667187 3.873756 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415447 41 H 3.845016 2.168451 8.975956 3.404313 1.083824 42 H 3.721615 4.830642 7.109791 4.414801 5.398660 43 H 7.612517 8.387921 2.218439 8.951152 9.636119 44 H 5.844296 4.979469 7.978433 6.428701 5.631606 45 H 9.289303 9.603529 2.749889 10.658838 10.943143 46 H 7.369368 6.657665 2.675477 8.636572 8.025432 47 H 11.288160 11.233570 4.665551 12.659248 12.613426 48 H 9.790277 8.865457 4.638582 11.031525 10.203231 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116595 8.889542 0.000000 24 C 7.804311 2.546449 9.844816 0.000000 25 C 2.096058 7.722291 5.704809 7.931762 0.000000 26 C 8.866480 3.040590 11.151281 1.406465 9.065520 27 C 7.928693 3.785774 9.802035 1.406135 7.695564 28 C 9.885599 4.426587 12.256480 2.431518 9.867208 29 C 9.051121 4.970836 11.038157 2.431243 8.620500 30 C 9.976756 5.237711 12.213620 2.813531 9.671281 31 C 11.193332 6.646522 13.486260 4.245916 10.733948 32 H 4.986675 4.229909 4.847637 5.704627 6.082908 33 H 3.212807 3.871120 6.152575 4.633061 3.882066 34 H 2.658149 4.642351 5.125878 6.040113 4.151326 35 H 6.441963 4.883769 5.769499 4.927684 6.570757 36 H 6.205531 5.795620 4.359808 6.424044 6.645257 37 H 7.051430 4.633135 5.967349 5.385282 7.643519 38 H 3.709968 5.718070 5.167903 5.629199 3.182081 39 H 4.733819 7.337596 3.378697 7.476985 4.359056 40 H 5.075417 8.535151 2.164661 10.006483 6.379539 41 H 5.829391 9.484963 2.145790 9.896379 5.632470 42 H 1.080850 6.991686 5.196266 8.194220 3.154959 43 H 7.673275 1.079819 9.861363 2.953569 8.536802 44 H 3.140449 8.543305 6.307214 8.497099 1.081039 45 H 9.046956 2.744151 11.396704 2.166607 9.473633 46 H 7.308755 4.047831 8.896034 2.148702 6.968471 47 H 10.748608 5.087280 13.247587 3.414329 10.790063 48 H 9.353555 5.911638 11.188422 3.414062 8.690950 26 27 28 29 30 26 C 0.000000 27 C 2.418372 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153853 8.101088 7.535763 8.417275 33 H 5.733663 4.909761 6.823708 6.145371 7.008900 34 H 7.083222 6.476344 8.293766 7.780453 8.610059 35 H 6.262548 4.725553 7.206741 5.914086 7.064966 36 H 7.717610 6.398448 8.780430 7.641875 8.755378 37 H 6.541017 5.591921 7.645908 6.848180 7.787934 38 H 6.965610 5.254123 7.809394 6.323608 7.537073 39 H 8.870159 7.072734 9.756064 8.149004 9.442414 40 H 11.179353 10.263169 12.416471 11.595518 12.615823 41 H 11.280765 9.549386 12.217303 10.632496 11.929670 42 H 9.188368 8.482199 10.289118 9.661891 10.512508 43 H 2.932053 4.329673 4.271319 5.333229 5.317427 44 H 9.627940 8.110036 10.316035 8.910164 9.992709 45 H 1.084772 3.407896 2.133094 3.877270 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411409 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820534 0.000000 33 H 8.324195 3.271139 0.000000 34 H 9.969282 2.631997 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761369 0.000000 36 H 10.038575 2.504684 4.730626 4.559516 1.776005 37 H 9.102765 2.483431 4.864426 4.903140 1.774367 38 H 8.700177 4.050710 2.602132 3.472970 3.491866 39 H 10.592179 4.314119 4.552822 4.598606 3.559427 40 H 13.975274 4.506071 6.160859 4.660340 6.484493 41 H 13.077550 5.801474 6.627304 6.136244 5.586585 42 H 11.776151 4.948292 3.598869 2.560376 6.873850 43 H 6.655944 5.164325 4.722175 5.433219 5.936489 44 H 10.955833 7.016595 4.777118 5.203772 7.172629 45 H 4.590951 6.867868 5.948322 7.113315 6.724841 46 H 4.608235 5.582592 4.415815 5.965789 3.871726 47 H 2.679506 8.980832 7.715799 9.136459 8.224845 48 H 2.681522 8.061404 6.627376 8.296524 6.131099 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830395 0.000000 39 H 3.164183 4.713440 2.454636 0.000000 40 H 4.993423 6.183434 6.090257 4.956631 0.000000 41 H 4.535127 6.302386 4.815642 2.503485 4.302640 42 H 6.467755 7.226494 4.536983 5.388233 4.703639 43 H 6.827654 5.588287 6.718536 8.400803 9.375079 44 H 7.335237 8.394378 3.709960 4.758058 7.204997 45 H 8.026133 6.748337 7.500543 9.376275 11.218932 46 H 5.569782 4.982456 4.337185 6.054022 9.507581 47 H 9.765308 8.558156 8.841864 10.813943 13.319408 48 H 7.888292 7.263637 6.398439 8.119445 11.935390 41 42 43 44 45 41 H 0.000000 42 H 6.273392 0.000000 43 H 10.531266 7.666838 0.000000 44 H 5.920346 4.170251 9.359240 0.000000 45 H 11.718162 9.246074 2.271333 10.118347 0.000000 46 H 8.531347 7.926952 4.798469 7.359492 4.300287 47 H 13.268181 11.104864 4.721841 11.245098 2.456557 48 H 10.575603 10.055053 6.354233 8.859972 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567639412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2619. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2619. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2734 1902. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000161 -0.000000808 -0.000000659 2 9 0.000000115 -0.000000842 -0.000000190 3 9 0.000000018 -0.000000085 -0.000000145 4 8 -0.000000095 0.000000274 -0.000000005 5 7 -0.000000303 -0.000000157 0.000000717 6 7 -0.000000110 -0.000000152 -0.000000131 7 7 -0.000000178 0.000000120 0.000000765 8 7 -0.000000377 -0.000000485 0.000001340 9 7 -0.000000217 0.000001190 0.000000137 10 6 0.000000100 -0.000000193 0.000000286 11 6 0.000000179 -0.000000108 -0.000000447 12 6 0.000000038 -0.000000525 0.000000186 13 6 0.000000157 -0.000000046 -0.000000099 14 6 0.000000193 0.000000189 -0.000000810 15 6 0.000000213 -0.000000095 -0.000000584 16 6 -0.000000087 -0.000000546 0.000000105 17 6 -0.000000165 0.000000369 -0.000000149 18 6 0.000000231 -0.000000001 -0.000000343 19 6 -0.000000158 -0.000000452 -0.000000457 20 6 -0.000000313 0.000000235 0.000000092 21 6 -0.000000100 -0.000000722 0.000001065 22 6 0.000000154 -0.000000654 -0.000000478 23 6 0.000000408 -0.000000050 0.000000110 24 6 0.000000137 0.000000137 -0.000000285 25 6 -0.000000132 -0.000000363 0.000001516 26 6 0.000000054 0.000000036 -0.000000435 27 6 -0.000000046 0.000000542 -0.000000105 28 6 -0.000000180 0.000000206 -0.000000182 29 6 -0.000000030 0.000000804 0.000000076 30 6 -0.000000041 0.000000736 -0.000000151 31 6 0.000000010 0.000000980 -0.000000010 32 1 0.000000238 -0.000000480 -0.000000550 33 1 -0.000000079 -0.000000356 0.000000380 34 1 -0.000000067 -0.000000796 0.000000264 35 1 0.000000095 0.000000565 -0.000000652 36 1 0.000000129 0.000000295 -0.000000835 37 1 0.000000224 0.000000161 -0.000001120 38 1 -0.000000099 0.000000514 0.000000466 39 1 0.000000014 0.000000630 0.000000103 40 1 0.000000235 -0.000000772 -0.000000262 41 1 -0.000000045 0.000000613 0.000000099 42 1 -0.000000200 -0.000000955 0.000000981 43 1 0.000000265 -0.000000809 -0.000000544 44 1 -0.000000422 0.000000178 0.000001614 45 1 0.000000140 -0.000000339 -0.000000394 46 1 -0.000000024 0.000000689 -0.000000104 47 1 0.000000094 0.000000148 -0.000000229 48 1 -0.000000135 0.000001182 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001614 RMS 0.000000475 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 0.000000058 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 18 117 DE= -1.41D-11 DEPred=-9.56D-12 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.66037554D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90972 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 -0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 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 0.000228 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.610572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801159 2.573663 2 9 0 -3.571807 -1.088435 1.762075 3 9 0 -7.055758 -1.114347 -1.388144 4 8 0 -0.881493 0.248942 -1.298832 5 7 0 -2.097695 2.061157 0.693431 6 7 0 1.545450 -1.031312 0.247030 7 7 0 -1.780919 2.763222 -0.430091 8 7 0 -3.429267 3.811261 0.714028 9 7 0 8.644191 1.043176 -1.642078 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588492 0.252271 12 6 0 -1.417774 0.807712 0.993751 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813846 -2.555117 -0.943458 15 6 0 0.473756 -1.417742 0.869462 16 6 0 -3.985248 -0.883653 0.479318 17 6 0 -3.549059 -0.283557 -1.777165 18 6 0 2.657254 -1.002423 1.071294 19 6 0 -5.327665 -1.107729 0.209041 20 6 0 -4.888881 -0.495665 -2.100923 21 6 0 -3.082336 2.703241 1.354400 22 6 0 2.414601 -1.387449 2.368534 23 6 0 -5.757332 -0.904312 -1.097018 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610167 3.797927 -0.369600 26 6 0 5.138488 -0.616795 1.258709 27 6 0 4.007943 -0.103747 -0.816663 28 6 0 6.344635 -0.202508 0.711603 29 6 0 5.210081 0.312396 -1.373799 30 6 0 6.390328 0.267281 -0.612926 31 6 0 7.633469 0.695272 -1.181392 32 1 0 -1.542248 -2.027671 1.017396 33 1 0 -0.355614 1.018407 1.134292 34 1 0 -1.835897 0.425653 1.924257 35 1 0 -0.157223 -2.147934 -1.712960 36 1 0 -1.803881 -2.721142 -1.375112 37 1 0 -0.415029 -3.519414 -0.617078 38 1 0 -1.049490 1.210159 -1.366279 39 1 0 -2.849505 0.027235 -2.543516 40 1 0 -6.008121 -1.427821 0.988360 41 1 0 -5.258940 -0.349805 -3.109117 42 1 0 -3.501923 2.336899 2.280671 43 1 0 3.102667 -1.446924 3.198616 44 1 0 -2.616096 4.564912 -1.131404 45 1 0 5.127372 -0.983327 2.279621 46 1 0 3.094393 -0.070016 -1.398060 47 1 0 7.254710 -0.241901 1.300140 48 1 0 5.242810 0.674001 -2.395830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697069 0.000000 4 O 4.676226 4.289000 6.323612 0.000000 5 N 5.154892 3.637986 6.244932 2.955060 0.000000 6 N 2.575968 5.337129 8.755653 3.149412 4.799494 7 N 6.022562 4.779972 6.616444 2.808074 1.362184 8 N 7.241520 5.012559 6.467780 4.820050 2.199176 9 N 9.388879 12.859340 15.849535 9.564899 11.039882 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392177 2.404639 3.867677 12 C 3.742966 2.970784 6.415185 2.419867 1.457261 13 C 5.059764 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052218 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504370 17 C 6.303255 3.629678 3.624704 2.761932 3.702430 18 C 2.554503 6.267837 10.020178 4.439161 5.669025 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441399 4.124174 2.363510 4.154148 4.704941 21 C 6.039664 3.844813 6.154966 4.231658 1.348581 22 C 1.725638 6.024474 10.191904 5.195343 5.921120 23 C 7.526504 3.603447 1.347137 5.014431 5.039113 24 C 4.000754 7.643280 11.181130 5.223400 6.599256 25 C 7.163520 5.417133 6.703070 4.055500 2.099770 26 C 4.730119 8.737566 12.488115 6.597779 7.736492 27 C 4.997736 8.066729 11.124449 4.925796 6.651767 28 C 6.107512 10.011203 13.594518 7.514159 8.740563 29 C 6.318623 9.429613 12.348547 6.092366 7.793279 30 C 6.798876 10.330669 13.539094 7.304121 8.773317 31 C 8.227313 11.721938 14.801718 8.527461 10.003807 32 H 2.781432 2.357079 6.084371 3.314283 4.139080 33 H 3.353851 3.895741 7.470157 2.605517 2.077627 34 H 3.475210 2.309145 6.371071 3.366068 2.063576 35 H 4.395666 4.985759 6.983093 2.537929 5.222317 36 H 4.792826 3.953889 5.492191 3.110951 5.218772 37 H 3.807222 4.640612 7.104799 3.857835 5.974243 38 H 5.275999 4.629494 6.440424 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896136 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398247 5.207735 2.602850 4.774691 5.501417 42 H 5.941745 3.465075 6.164499 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243119 6.754728 44 H 8.099243 6.422300 7.213217 4.654511 3.141266 45 H 4.460954 8.715195 12.723927 7.101427 7.999154 46 H 4.925316 7.447271 10.203739 3.989894 5.989491 47 H 6.807331 10.869383 14.586896 8.555314 9.650889 48 H 7.140770 9.904132 12.468697 6.236279 8.083981 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633109 10.635337 12.608803 0.000000 10 C 3.240263 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457982 11.854984 1.542537 14 C 3.050495 5.429871 7.079439 10.143483 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733542 12.950511 2.585603 17 C 5.532678 3.771444 4.794573 12.265962 2.559821 18 C 1.384325 6.010958 7.768201 6.884059 4.467456 19 C 6.873645 5.288871 5.296734 14.257131 3.879800 20 C 6.870256 4.803275 5.348274 13.628008 3.857593 21 C 6.048931 2.209455 1.325951 12.216633 3.628888 22 C 2.320137 6.531674 7.994672 7.797482 4.856444 23 C 7.426521 5.450454 5.562050 14.542821 4.347263 24 C 2.461847 6.697404 8.586076 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656261 4.163058 26 C 3.755694 7.883829 9.659751 4.843555 6.864713 27 C 2.838255 6.471466 8.542974 4.846807 5.615133 28 C 4.892333 8.724887 10.565960 3.518451 7.959420 29 C 4.226365 7.468013 9.551933 3.521239 6.906412 30 C 5.089077 8.545901 10.523548 2.596356 7.985697 31 C 6.487331 9.668070 11.648440 1.163970 9.303087 32 H 3.334677 5.010472 6.143778 10.966605 2.150741 33 H 2.933023 2.742839 4.174207 9.418350 2.165306 34 H 4.045905 3.318163 3.932661 11.087485 2.198709 35 H 2.826217 5.329315 7.218626 9.362323 2.845344 36 H 4.087162 5.565235 7.048311 11.108716 2.785481 37 H 3.283415 6.432118 8.037181 10.194965 3.518417 38 H 3.789548 1.955362 4.093502 9.699041 1.947386 39 H 5.312560 3.618571 5.026586 11.573667 2.720136 40 H 7.600212 6.119320 5.845830 15.090238 4.741281 41 H 7.617605 5.381891 5.939581 14.049543 4.727916 42 H 6.399728 3.239110 2.152531 12.829253 4.032850 43 H 3.362963 7.398801 8.745734 7.767972 5.879043 44 H 7.108887 2.106050 2.152872 11.809211 5.000804 45 H 4.118724 8.312861 9.932534 5.643975 7.164551 46 H 2.455531 5.721264 7.879300 5.665598 4.826111 47 H 5.858999 9.678175 11.441986 3.498389 8.941526 48 H 4.854202 7.586946 9.732346 3.503402 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586203 3.662133 1.400478 3.651909 4.947126 18 C 3.693103 4.459647 5.944433 4.303327 2.231791 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829532 2.447150 4.710305 6.199298 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625566 6.236001 4.770284 2.452552 23 C 5.091409 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563964 7.076571 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627009 6.184583 26 C 6.194405 6.714461 8.378522 6.636031 4.748973 27 C 5.233978 5.791956 7.081821 5.410632 4.130384 28 C 7.386267 7.832952 9.479923 7.714782 5.997410 29 C 6.598499 7.055430 8.351332 6.685471 5.518910 30 C 7.568436 7.989989 9.476288 7.744372 6.327922 31 C 8.945428 9.309612 10.775920 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137706 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482976 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129774 2.887603 3.960045 6.446129 5.647554 43 H 4.968836 5.511733 7.240146 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384033 6.906534 8.651696 6.939512 4.881946 46 H 4.577292 5.181776 6.231816 4.653678 3.718300 47 H 8.327268 8.741141 10.466005 8.688286 6.895609 48 H 7.057958 7.474658 8.593901 7.015673 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352642 6.837762 4.569118 5.043398 22 C 6.691862 7.346471 1.374757 8.042657 8.608843 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216260 25 C 4.952646 4.418289 7.270850 5.637827 5.159937 26 C 9.160853 9.208749 2.518006 10.530108 10.575912 27 C 8.135043 7.619920 2.489249 9.445296 8.997577 28 C 10.354922 10.202241 3.790253 11.718130 11.583960 29 C 9.456144 8.788652 3.771493 10.750174 10.157298 30 C 10.496201 10.022489 4.287725 11.826987 11.402490 31 C 11.842532 11.241085 5.720094 13.159601 12.612419 32 H 2.750737 3.857304 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902041 4.139859 4.791175 4.181587 5.135330 35 H 4.588929 3.870992 4.121353 5.613340 5.026838 36 H 3.402006 3.024750 5.370347 4.186848 3.872567 37 H 4.571191 4.651744 4.315642 5.534681 5.600019 38 H 4.050796 2.940725 4.957543 5.114393 4.265027 39 H 3.355168 1.083173 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830636 7.109790 4.414799 5.398652 43 H 7.612516 8.387925 2.218439 8.951152 9.636122 44 H 5.844302 4.979466 7.978428 6.428706 5.631604 45 H 9.289288 9.603522 2.749891 10.658826 10.943139 46 H 7.369387 6.657686 2.675478 8.636589 8.025450 47 H 11.288147 11.233565 4.665551 12.659239 12.613423 48 H 9.790293 8.865474 4.638583 11.031539 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116590 8.889542 0.000000 24 C 7.804306 2.546449 9.844818 0.000000 25 C 2.096058 7.722292 5.704808 7.931755 0.000000 26 C 8.866439 3.040588 11.151278 1.406465 9.065474 27 C 7.928729 3.785777 9.802045 1.406135 7.695603 28 C 9.885563 4.426587 12.256478 2.431518 9.867166 29 C 9.051154 4.970839 11.038167 2.431243 8.620535 30 C 9.976755 5.237713 12.213624 2.813532 9.671276 31 C 11.193331 6.646524 13.486265 4.245917 10.733944 32 H 4.986679 4.229907 4.847640 5.704626 6.082911 33 H 3.212807 3.871122 6.152573 4.633058 3.882066 34 H 2.658149 4.642354 5.125872 6.040113 4.151326 35 H 6.441963 4.883769 5.769506 4.927686 6.570755 36 H 6.205531 5.795620 4.359814 6.424047 6.645255 37 H 7.051432 4.633137 5.967353 5.385288 7.643518 38 H 3.709967 5.718070 5.167907 5.629196 3.182079 39 H 4.733811 7.337600 3.378697 7.476990 4.359049 40 H 5.075418 8.535148 2.164661 10.006482 6.379544 41 H 5.829381 9.484967 2.145790 9.896386 5.632463 42 H 1.080850 6.991691 5.196259 8.194218 3.154959 43 H 7.673283 1.079819 9.861363 2.953570 8.536809 44 H 3.140449 8.543306 6.307215 8.497091 1.081039 45 H 9.046885 2.744147 11.396697 2.166607 9.473556 46 H 7.308828 4.047835 8.896050 2.148702 6.968552 47 H 10.748551 5.087279 13.247581 3.414328 10.789998 48 H 9.353615 5.911642 11.188436 3.414062 8.691017 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733630 4.909794 6.823682 6.145399 7.008901 34 H 7.083198 6.476370 8.293746 7.780476 8.610061 35 H 6.262568 4.725532 7.206757 5.914069 7.064967 36 H 7.717628 6.398431 8.780445 7.641860 8.755379 37 H 6.541049 5.591895 7.645935 6.848158 7.787937 38 H 6.965586 5.254146 7.809373 6.323628 7.537072 39 H 8.870158 7.072748 9.756064 8.149017 9.442420 40 H 11.179344 10.263177 12.416464 11.595526 12.615824 41 H 11.280767 9.549398 12.217306 10.632509 11.929678 42 H 9.188330 8.482235 10.289084 9.661924 10.512509 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627891 8.110075 10.315991 8.910201 9.992703 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969285 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102766 2.483430 4.864427 4.903143 1.774367 38 H 8.700176 4.050710 2.602131 3.472969 3.491864 39 H 10.592185 4.314122 4.552821 4.598601 3.559434 40 H 13.975275 4.506072 6.160857 4.660335 6.484497 41 H 13.077558 5.801477 6.627302 6.136238 5.586595 42 H 11.776152 4.948299 3.598870 2.560378 6.873851 43 H 6.655947 5.164323 4.722182 5.433227 5.936487 44 H 10.955829 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867874 5.948264 7.113271 6.724875 46 H 4.608234 5.582587 4.415882 5.965839 3.871681 47 H 2.679506 8.980835 7.715758 9.136427 8.224870 48 H 2.681522 8.061399 6.627422 8.296561 6.131067 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713445 2.454638 0.000000 40 H 4.993427 6.183436 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815646 2.503486 4.302640 42 H 6.467757 7.226498 4.536983 5.388225 4.703638 43 H 6.827653 5.588284 6.718539 8.400808 9.375077 44 H 7.335235 8.394377 3.709958 4.758051 7.205004 45 H 8.026166 6.748393 7.500506 9.376270 11.218918 46 H 5.569747 4.982401 4.337237 6.054044 9.507596 47 H 9.765331 8.558196 8.841833 10.813939 13.319396 48 H 7.888265 7.263596 6.398475 8.119463 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531270 7.666847 0.000000 44 H 5.920340 4.170250 9.359246 0.000000 45 H 11.718162 9.246006 2.271322 10.118267 0.000000 46 H 8.531364 7.927022 4.798476 7.359575 4.300288 47 H 13.268182 11.104810 4.721838 11.245029 2.456555 48 H 10.575619 10.055110 6.354240 8.860043 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564627017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2264. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3407 684. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3105 2006. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000248 -0.000000761 -0.000000504 2 9 0.000000137 -0.000000860 -0.000000203 3 9 -0.000000020 -0.000000105 -0.000000126 4 8 -0.000000077 0.000000413 0.000000213 5 7 -0.000000119 -0.000000529 0.000000805 6 7 0.000000203 0.000000118 -0.000000421 7 7 -0.000000242 -0.000000045 0.000001140 8 7 -0.000000228 -0.000000508 0.000001372 9 7 -0.000000116 0.000001201 0.000000107 10 6 -0.000000055 -0.000000014 -0.000000141 11 6 0.000000075 -0.000000164 -0.000000487 12 6 -0.000000064 -0.000000400 0.000000383 13 6 -0.000000109 -0.000000107 -0.000000020 14 6 0.000000121 0.000000276 -0.000000764 15 6 0.000000072 -0.000000307 -0.000000422 16 6 0.000000267 -0.000000387 -0.000000330 17 6 0.000000054 0.000000273 0.000000195 18 6 0.000000075 -0.000000202 -0.000000329 19 6 0.000000147 -0.000000504 -0.000000020 20 6 0.000000158 0.000000361 -0.000000044 21 6 -0.000000137 -0.000000640 0.000000958 22 6 0.000000167 -0.000000561 -0.000000563 23 6 -0.000000130 -0.000000100 -0.000000172 24 6 -0.000000040 0.000000129 -0.000000296 25 6 -0.000000429 0.000000066 0.000001264 26 6 0.000000086 -0.000000035 -0.000000296 27 6 -0.000000006 0.000000589 -0.000000100 28 6 0.000000134 0.000000276 -0.000000257 29 6 -0.000000115 0.000000870 -0.000000065 30 6 -0.000000078 0.000000655 -0.000000012 31 6 -0.000000089 0.000000989 0.000000023 32 1 0.000000161 -0.000000451 -0.000000592 33 1 -0.000000050 -0.000000406 0.000000377 34 1 0.000000051 -0.000000756 0.000000210 35 1 0.000000116 0.000000540 -0.000000673 36 1 0.000000185 0.000000314 -0.000000789 37 1 0.000000264 0.000000156 -0.000001100 38 1 -0.000000137 0.000000263 0.000000454 39 1 -0.000000150 0.000000591 0.000000156 40 1 0.000000076 -0.000000799 -0.000000230 41 1 -0.000000094 0.000000606 0.000000064 42 1 -0.000000088 -0.000001043 0.000000865 43 1 0.000000168 -0.000000804 -0.000000541 44 1 -0.000000384 0.000000160 0.000001599 45 1 0.000000137 -0.000000369 -0.000000444 46 1 -0.000000047 0.000000699 -0.000000078 47 1 0.000000028 0.000000126 -0.000000285 48 1 -0.000000123 0.000001187 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001599 RMS 0.000000468 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 0.000000036 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 118 DE= 4.68D-11 DEPred=-1.61D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.31776279D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.446107D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801144 2.573671 2 9 0 -3.571808 -1.088428 1.762077 3 9 0 -7.055755 -1.114357 -1.388146 4 8 0 -0.881492 0.248939 -1.298832 5 7 0 -2.097696 2.061160 0.693425 6 7 0 1.545450 -1.031312 0.247033 7 7 0 -1.780921 2.763221 -0.430100 8 7 0 -3.429269 3.811264 0.714017 9 7 0 8.644190 1.043178 -1.642077 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588490 0.252277 12 6 0 -1.417774 0.807716 0.993748 13 6 0 -3.056456 -0.467855 -0.479199 14 6 0 -0.813846 -2.555119 -0.943449 15 6 0 0.473756 -1.417738 0.869467 16 6 0 -3.985248 -0.883651 0.479319 17 6 0 -3.549057 -0.283565 -1.777166 18 6 0 2.657254 -1.002420 1.071297 19 6 0 -5.327664 -1.107730 0.209041 20 6 0 -4.888878 -0.495676 -2.100925 21 6 0 -3.082337 2.703246 1.354392 22 6 0 2.414601 -1.387438 2.368539 23 6 0 -5.757330 -0.904319 -1.097019 24 6 0 3.950184 -0.573004 0.507603 25 6 0 -2.610170 3.797926 -0.369612 26 6 0 5.138496 -0.616837 1.258695 27 6 0 4.007935 -0.103707 -0.816648 28 6 0 6.344643 -0.202549 0.711589 29 6 0 5.210073 0.312437 -1.373785 30 6 0 6.390327 0.267281 -0.612926 31 6 0 7.633468 0.695273 -1.181392 32 1 0 -1.542249 -2.027666 1.017402 33 1 0 -0.355614 1.018412 1.134288 34 1 0 -1.835897 0.425660 1.924256 35 1 0 -0.157223 -2.147939 -1.712952 36 1 0 -1.803880 -2.721147 -1.375102 37 1 0 -0.415027 -3.519415 -0.617065 38 1 0 -1.049491 1.210155 -1.366284 39 1 0 -2.849502 0.027224 -2.543518 40 1 0 -6.008121 -1.427819 0.988361 41 1 0 -5.258936 -0.349822 -3.109120 42 1 0 -3.501923 2.336906 2.280664 43 1 0 3.102666 -1.446904 3.198622 44 1 0 -2.616099 4.564909 -1.131418 45 1 0 5.127386 -0.983406 2.279594 46 1 0 3.094379 -0.069946 -1.398034 47 1 0 7.254725 -0.241976 1.300114 48 1 0 5.242796 0.674073 -2.395804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676224 4.288999 6.323613 0.000000 5 N 5.154889 3.637984 6.244934 2.955060 0.000000 6 N 2.575969 5.337130 8.755652 3.149411 4.799496 7 N 6.022559 4.779970 6.616445 2.808075 1.362184 8 N 7.241516 5.012556 6.467785 4.820051 2.199176 9 N 9.388878 12.859340 15.849534 9.564897 11.039881 10 C 3.913957 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112905 6.392175 2.404640 3.867677 12 C 3.742962 2.970784 6.415187 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267838 10.020177 4.439160 5.669026 19 C 6.559979 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704944 21 C 6.039660 3.844811 6.154970 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195341 5.921119 23 C 7.526504 3.603448 1.347137 5.014432 5.039115 24 C 4.000753 7.643281 11.181129 5.223399 6.599258 25 C 7.163517 5.417130 6.703072 4.055501 2.099770 26 C 4.730119 8.737573 12.488117 6.597785 7.736515 27 C 4.997735 8.066722 11.124444 4.925785 6.651744 28 C 6.107512 10.011209 13.594519 7.514164 8.740583 29 C 6.318622 9.429607 12.348542 6.092357 7.793258 30 C 6.798876 10.330669 13.539093 7.304119 8.773317 31 C 8.227312 11.721937 14.801716 8.527459 10.003806 32 H 2.781434 2.357079 6.084369 3.314283 4.139079 33 H 3.353848 3.895741 7.470159 2.605515 2.077626 34 H 3.475206 2.309145 6.371074 3.366068 2.063576 35 H 4.395667 4.985759 6.983090 2.537930 5.222317 36 H 4.792828 3.953889 5.492189 3.110953 5.218773 37 H 3.807224 4.640613 7.104797 3.857835 5.974242 38 H 5.275998 4.629493 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896139 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501420 42 H 5.941739 3.465072 6.164504 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243116 6.754724 44 H 8.099240 6.422298 7.213219 4.654512 3.141266 45 H 4.460954 8.715207 12.723930 7.101438 7.999195 46 H 4.925314 7.447258 10.203731 3.989872 5.989445 47 H 6.807331 10.869393 14.586899 8.555322 9.650921 48 H 7.140769 9.904122 12.468690 6.236264 8.083945 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635336 12.608802 0.000000 10 C 3.240263 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474082 4.457982 11.854983 1.542536 14 C 3.050494 5.429872 7.079440 10.143484 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733542 12.950510 2.585603 17 C 5.532677 3.771445 4.794577 12.265960 2.559821 18 C 1.384324 6.010960 7.768202 6.884059 4.467456 19 C 6.873644 5.288870 5.296735 14.257130 3.879799 20 C 6.870254 4.803276 5.348279 13.628006 3.857593 21 C 6.048932 2.209455 1.325951 12.216631 3.628888 22 C 2.320137 6.531673 7.994670 7.797481 4.856443 23 C 7.426520 5.450455 5.562054 14.542820 4.347264 24 C 2.461847 6.697407 8.586079 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656261 4.163058 26 C 3.755693 7.883854 9.659780 4.843555 6.864720 27 C 2.838256 6.471441 8.542946 4.846807 5.615125 28 C 4.892332 8.724909 10.565986 3.518451 7.959426 29 C 4.226366 7.467991 9.551907 3.521239 6.906404 30 C 5.089077 8.545902 10.523548 2.596356 7.985696 31 C 6.487331 9.668070 11.648439 1.163970 9.303086 32 H 3.334678 5.010472 6.143777 10.966606 2.150741 33 H 2.933025 2.742840 4.174207 9.418349 2.165306 34 H 4.045905 3.318163 3.932662 11.087483 2.198709 35 H 2.826215 5.329315 7.218627 9.362324 2.845344 36 H 4.087161 5.565236 7.048312 11.108717 2.785482 37 H 3.283412 6.432118 8.037182 10.194965 3.518417 38 H 3.789550 1.955363 4.093502 9.699041 1.947386 39 H 5.312559 3.618574 5.026591 11.573665 2.720136 40 H 7.600212 6.119319 5.845830 15.090237 4.741281 41 H 7.617603 5.381893 5.939587 14.049540 4.727916 42 H 6.399728 3.239110 2.152532 12.829251 4.032850 43 H 3.362963 7.398797 8.745729 7.767970 5.879041 44 H 7.108889 2.106050 2.152872 11.809211 5.000803 45 H 4.118721 8.312903 9.932584 5.643975 7.164563 46 H 2.455535 5.721213 7.879247 5.665598 4.826093 47 H 5.858997 9.678210 11.442027 3.498389 8.941536 48 H 4.854204 7.586906 9.732300 3.503402 7.224484 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662134 1.400478 3.651907 4.947124 18 C 3.693102 4.459648 5.944433 4.303326 2.231790 19 C 4.457998 4.424019 2.457947 4.878292 5.847114 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941079 2.548306 3.663141 6.170618 5.464746 22 C 3.934240 4.625564 6.236001 4.770284 2.452552 23 C 5.091407 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563965 7.076570 5.360067 3.595841 25 C 5.686742 3.495985 4.290462 6.627010 6.184583 26 C 6.194403 6.714479 8.378527 6.636019 4.748972 27 C 5.233979 5.791938 7.081814 5.410644 4.130385 28 C 7.386265 7.832967 9.479927 7.714771 5.997409 29 C 6.598500 7.055414 8.351326 6.685481 5.518911 30 C 7.568435 7.989988 9.476287 7.744372 6.327921 31 C 8.945428 9.309611 10.775918 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656859 4.977994 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645316 5.738288 3.432396 5.414083 7.059275 42 H 5.129773 2.887603 3.960046 6.446129 5.647552 43 H 4.968837 5.511730 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384029 6.906565 8.651705 6.939490 4.881944 46 H 4.577295 5.181740 6.231802 4.653703 3.718301 47 H 8.327265 8.741164 10.466013 8.688270 6.895608 48 H 7.057961 7.474632 8.593891 7.015691 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800898 4.352646 6.837763 4.569120 5.043402 22 C 6.691862 7.346470 1.374756 8.042657 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844907 1.474387 9.298040 9.216259 25 C 4.952645 4.418291 7.270853 5.637826 5.159940 26 C 9.160858 9.208751 2.518006 10.530112 10.575914 27 C 8.135036 7.619913 2.489249 9.445290 8.997571 28 C 10.354927 10.202243 3.790253 11.718134 11.583961 29 C 9.456138 8.788646 3.771493 10.750168 10.157292 30 C 10.496200 10.022487 4.287724 11.826986 11.402487 31 C 11.842531 11.241083 5.720094 13.159600 12.612417 32 H 2.750737 3.857302 4.323177 3.978580 4.823991 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902043 4.139860 4.791175 4.181589 5.135332 35 H 4.588928 3.870989 4.121351 5.613338 5.026834 36 H 3.402005 3.024749 5.370346 4.186846 3.872564 37 H 4.571191 4.651742 4.315639 5.534680 5.600016 38 H 4.050795 2.940723 4.957545 5.114392 4.265026 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721617 4.830639 7.109791 4.414801 5.398656 43 H 7.612516 8.387923 2.218439 8.951151 9.636121 44 H 5.844300 4.979468 7.978431 6.428705 5.631606 45 H 9.289297 9.603528 2.749890 10.658833 10.943143 46 H 7.369375 6.657674 2.675478 8.636579 8.025440 47 H 11.288155 11.233570 4.665551 12.659245 12.613426 48 H 9.790283 8.865465 4.638583 11.031531 10.203239 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116594 8.889542 0.000000 24 C 7.804308 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704810 7.931758 0.000000 26 C 8.866465 3.040589 11.151281 1.406465 9.065503 27 C 7.928704 3.785775 9.802040 1.406135 7.695576 28 C 9.885585 4.426587 12.256480 2.431518 9.867192 29 C 9.051131 4.970837 11.038162 2.431243 8.620510 30 C 9.976754 5.237712 12.213622 2.813532 9.671277 31 C 11.193330 6.646523 13.486263 4.245917 10.733944 32 H 4.986678 4.229908 4.847638 5.704626 6.082910 33 H 3.212807 3.871121 6.152574 4.633060 3.882066 34 H 2.658149 4.642353 5.125875 6.040114 4.151326 35 H 6.441963 4.883769 5.769503 4.927685 6.570756 36 H 6.205532 5.795620 4.359812 6.424045 6.645257 37 H 7.051432 4.633136 5.967352 5.385284 7.643518 38 H 3.709967 5.718070 5.167906 5.629198 3.182080 39 H 4.733815 7.337598 3.378697 7.476988 4.359053 40 H 5.075419 8.535149 2.164661 10.006482 6.379544 41 H 5.829387 9.484965 2.145790 9.896383 5.632467 42 H 1.080850 6.991688 5.196263 8.194219 3.154959 43 H 7.673278 1.079819 9.861363 2.953570 8.536805 44 H 3.140449 8.543305 6.307216 8.497095 1.081039 45 H 9.046930 2.744150 11.396702 2.166607 9.473605 46 H 7.308779 4.047833 8.896041 2.148702 6.968498 47 H 10.748587 5.087280 13.247585 3.414328 10.790038 48 H 9.353574 5.911639 11.188429 3.414062 8.690971 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101089 7.535762 8.417275 33 H 5.733652 4.909772 6.823699 6.145381 7.008900 34 H 7.083214 6.476353 8.293759 7.780461 8.610060 35 H 6.262555 4.725546 7.206747 5.914080 7.064967 36 H 7.717616 6.398442 8.780436 7.641870 8.755379 37 H 6.541028 5.591913 7.645918 6.848172 7.787935 38 H 6.965601 5.254131 7.809386 6.323614 7.537072 39 H 8.870161 7.072741 9.756066 8.149010 9.442418 40 H 11.179349 10.263172 12.416468 11.595521 12.615823 41 H 11.280767 9.549393 12.217306 10.632503 11.929675 42 H 9.188354 8.482210 10.289105 9.661901 10.512508 43 H 2.932052 4.329675 4.271319 5.333230 5.317428 44 H 9.627921 8.110048 10.316018 8.910175 9.992705 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969283 2.631999 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483430 4.864426 4.903142 1.774367 38 H 8.700177 4.050710 2.602132 3.472970 3.491865 39 H 10.592183 4.314121 4.552822 4.598603 3.559431 40 H 13.975275 4.506071 6.160858 4.660337 6.484495 41 H 13.077555 5.801475 6.627303 6.136241 5.586591 42 H 11.776150 4.948297 3.598869 2.560377 6.873851 43 H 6.655945 5.164324 4.722178 5.433223 5.936488 44 H 10.955829 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867870 5.948302 7.113300 6.724853 46 H 4.608234 5.582590 4.415838 5.965807 3.871711 47 H 2.679506 8.980833 7.715785 9.136448 8.224854 48 H 2.681522 8.061402 6.627392 8.296537 6.131088 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164185 4.713443 2.454637 0.000000 40 H 4.993426 6.183435 6.090260 4.956631 0.000000 41 H 4.535131 6.302390 4.815644 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388229 4.703640 43 H 6.827654 5.588286 6.718537 8.400806 9.375077 44 H 7.335237 8.394377 3.709959 4.758055 7.205003 45 H 8.026145 6.748357 7.500530 9.376274 11.218926 46 H 5.569770 4.982437 4.337202 6.054032 9.507587 47 H 9.765316 8.558170 8.841853 10.813943 13.319403 48 H 7.888283 7.263623 6.398451 8.119453 11.935395 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531268 7.666842 0.000000 44 H 5.920344 4.170250 9.359242 0.000000 45 H 11.718164 9.246050 2.271329 10.118318 0.000000 46 H 8.531355 7.926976 4.798471 7.359519 4.300287 47 H 13.268183 11.104844 4.721840 11.245072 2.456556 48 H 10.575611 10.055072 6.354235 8.859994 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566032987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1643 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2261 2100. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000177 -0.000000808 -0.000000641 2 9 0.000000126 -0.000000844 -0.000000232 3 9 0.000000110 -0.000000075 -0.000000111 4 8 -0.000000060 0.000000294 0.000000082 5 7 -0.000000168 -0.000000264 0.000000715 6 7 -0.000000056 -0.000000029 -0.000000302 7 7 -0.000000229 0.000000053 0.000000867 8 7 -0.000000324 -0.000000491 0.000001398 9 7 -0.000000154 0.000001199 0.000000118 10 6 0.000000076 -0.000000120 0.000000127 11 6 0.000000170 -0.000000147 -0.000000427 12 6 -0.000000019 -0.000000462 0.000000308 13 6 0.000000139 -0.000000058 -0.000000004 14 6 0.000000197 0.000000218 -0.000000781 15 6 0.000000194 -0.000000190 -0.000000479 16 6 -0.000000127 -0.000000539 0.000000033 17 6 -0.000000135 0.000000335 -0.000000110 18 6 0.000000109 -0.000000106 -0.000000434 19 6 0.000000042 -0.000000452 -0.000000316 20 6 -0.000000212 0.000000258 0.000000075 21 6 -0.000000221 -0.000000715 0.000001071 22 6 0.000000167 -0.000000612 -0.000000409 23 6 0.000000157 -0.000000081 -0.000000008 24 6 0.000000155 0.000000146 -0.000000244 25 6 -0.000000194 -0.000000219 0.000001395 26 6 0.000000078 0.000000003 -0.000000346 27 6 -0.000000042 0.000000561 -0.000000146 28 6 -0.000000058 0.000000243 -0.000000208 29 6 -0.000000017 0.000000836 0.000000005 30 6 -0.000000009 0.000000719 -0.000000118 31 6 -0.000000127 0.000000953 0.000000044 32 1 0.000000190 -0.000000449 -0.000000581 33 1 -0.000000052 -0.000000395 0.000000373 34 1 -0.000000009 -0.000000785 0.000000235 35 1 0.000000100 0.000000551 -0.000000661 36 1 0.000000138 0.000000305 -0.000000815 37 1 0.000000228 0.000000184 -0.000001110 38 1 -0.000000150 0.000000461 0.000000460 39 1 -0.000000024 0.000000631 0.000000092 40 1 0.000000187 -0.000000771 -0.000000282 41 1 -0.000000053 0.000000613 0.000000084 42 1 -0.000000142 -0.000000994 0.000000924 43 1 0.000000229 -0.000000809 -0.000000521 44 1 -0.000000400 0.000000177 0.000001598 45 1 0.000000135 -0.000000330 -0.000000449 46 1 -0.000000049 0.000000685 -0.000000094 47 1 0.000000064 0.000000143 -0.000000252 48 1 -0.000000137 0.000001178 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001598 RMS 0.000000467 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 0.000000035 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 119 DE= -4.68D-11 DEPred=-6.45D-12 R= 7.27D+00 Trust test= 7.27D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.30148629D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 -0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 0.00000 0.00000 0.00000 0.00000 2.25020 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 -0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 -0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 0.00000 0.00000 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99645 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 1.09108 0.00000 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0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.786906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801159 2.573663 2 9 0 -3.571808 -1.088435 1.762075 3 9 0 -7.055758 -1.114347 -1.388145 4 8 0 -0.881493 0.248942 -1.298832 5 7 0 -2.097695 2.061157 0.693432 6 7 0 1.545450 -1.031312 0.247030 7 7 0 -1.780919 2.763222 -0.430091 8 7 0 -3.429267 3.811261 0.714029 9 7 0 8.644191 1.043176 -1.642078 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588492 0.252271 12 6 0 -1.417774 0.807712 0.993751 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813846 -2.555117 -0.943458 15 6 0 0.473756 -1.417742 0.869461 16 6 0 -3.985248 -0.883653 0.479318 17 6 0 -3.549059 -0.283557 -1.777165 18 6 0 2.657254 -1.002423 1.071294 19 6 0 -5.327665 -1.107729 0.209041 20 6 0 -4.888881 -0.495665 -2.100923 21 6 0 -3.082336 2.703241 1.354401 22 6 0 2.414601 -1.387449 2.368534 23 6 0 -5.757332 -0.904312 -1.097019 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610167 3.797928 -0.369599 26 6 0 5.138488 -0.616793 1.258709 27 6 0 4.007943 -0.103749 -0.816664 28 6 0 6.344635 -0.202506 0.711603 29 6 0 5.210081 0.312395 -1.373800 30 6 0 6.390328 0.267281 -0.612926 31 6 0 7.633469 0.695271 -1.181393 32 1 0 -1.542248 -2.027671 1.017395 33 1 0 -0.355614 1.018407 1.134292 34 1 0 -1.835897 0.425653 1.924257 35 1 0 -0.157223 -2.147934 -1.712960 36 1 0 -1.803881 -2.721142 -1.375112 37 1 0 -0.415029 -3.519414 -0.617078 38 1 0 -1.049490 1.210159 -1.366279 39 1 0 -2.849504 0.027236 -2.543516 40 1 0 -6.008121 -1.427821 0.988359 41 1 0 -5.258940 -0.349805 -3.109118 42 1 0 -3.501922 2.336899 2.280672 43 1 0 3.102667 -1.446923 3.198616 44 1 0 -2.616096 4.564913 -1.131403 45 1 0 5.127371 -0.983324 2.279622 46 1 0 3.094393 -0.070019 -1.398061 47 1 0 7.254710 -0.241899 1.300141 48 1 0 5.242811 0.673998 -2.395831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697069 0.000000 4 O 4.676225 4.289000 6.323612 0.000000 5 N 5.154892 3.637986 6.244932 2.955060 0.000000 6 N 2.575968 5.337129 8.755653 3.149412 4.799494 7 N 6.022562 4.779972 6.616444 2.808074 1.362184 8 N 7.241520 5.012559 6.467781 4.820050 2.199176 9 N 9.388879 12.859341 15.849535 9.564898 11.039882 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392177 2.404639 3.867677 12 C 3.742965 2.970784 6.415185 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052218 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504370 17 C 6.303255 3.629678 3.624704 2.761931 3.702430 18 C 2.554503 6.267837 10.020178 4.439160 5.669025 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441399 4.124174 2.363510 4.154148 4.704942 21 C 6.039664 3.844813 6.154967 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195342 5.921120 23 C 7.526504 3.603447 1.347137 5.014431 5.039113 24 C 4.000754 7.643280 11.181130 5.223400 6.599256 25 C 7.163520 5.417133 6.703070 4.055500 2.099770 26 C 4.730119 8.737566 12.488115 6.597779 7.736491 27 C 4.997736 8.066729 11.124449 4.925796 6.651768 28 C 6.107512 10.011203 13.594518 7.514159 8.740562 29 C 6.318623 9.429613 12.348547 6.092367 7.793280 30 C 6.798877 10.330670 13.539094 7.304121 8.773317 31 C 8.227313 11.721938 14.801718 8.527461 10.003807 32 H 2.781432 2.357079 6.084371 3.314283 4.139080 33 H 3.353851 3.895741 7.470158 2.605517 2.077627 34 H 3.475210 2.309145 6.371072 3.366068 2.063576 35 H 4.395666 4.985759 6.983093 2.537929 5.222317 36 H 4.792826 3.953889 5.492191 3.110951 5.218772 37 H 3.807222 4.640612 7.104799 3.857835 5.974243 38 H 5.275999 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896137 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398247 5.207735 2.602850 4.774691 5.501417 42 H 5.941744 3.465075 6.164500 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243119 6.754727 44 H 8.099243 6.422300 7.213218 4.654512 3.141266 45 H 4.460954 8.715195 12.723926 7.101427 7.999153 46 H 4.925316 7.447272 10.203739 3.989894 5.989493 47 H 6.807331 10.869383 14.586896 8.555313 9.650888 48 H 7.140770 9.904133 12.468697 6.236279 8.083983 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633109 10.635337 12.608804 0.000000 10 C 3.240262 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404142 1.555421 13 C 4.692807 3.474083 4.457982 11.854984 1.542537 14 C 3.050495 5.429871 7.079439 10.143483 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733542 12.950511 2.585603 17 C 5.532678 3.771444 4.794574 12.265962 2.559821 18 C 1.384325 6.010958 7.768200 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257131 3.879800 20 C 6.870256 4.803275 5.348275 13.628008 3.857593 21 C 6.048931 2.209455 1.325951 12.216633 3.628888 22 C 2.320137 6.531673 7.994671 7.797482 4.856444 23 C 7.426521 5.450454 5.562051 14.542821 4.347263 24 C 2.461847 6.697404 8.586076 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656261 4.163058 26 C 3.755694 7.883828 9.659750 4.843555 6.864712 27 C 2.838255 6.471467 8.542975 4.846807 5.615134 28 C 4.892333 8.724886 10.565960 3.518451 7.959419 29 C 4.226365 7.468014 9.551934 3.521239 6.906412 30 C 5.089077 8.545901 10.523548 2.596356 7.985697 31 C 6.487331 9.668070 11.648440 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933023 2.742839 4.174207 9.418350 2.165306 34 H 4.045905 3.318163 3.932661 11.087485 2.198709 35 H 2.826216 5.329315 7.218626 9.362323 2.845344 36 H 4.087162 5.565235 7.048311 11.108716 2.785481 37 H 3.283414 6.432118 8.037181 10.194965 3.518417 38 H 3.789548 1.955362 4.093502 9.699041 1.947386 39 H 5.312560 3.618572 5.026587 11.573666 2.720136 40 H 7.600212 6.119320 5.845830 15.090238 4.741281 41 H 7.617605 5.381891 5.939582 14.049542 4.727916 42 H 6.399728 3.239110 2.152531 12.829254 4.032850 43 H 3.362963 7.398801 8.745733 7.767972 5.879042 44 H 7.108887 2.106050 2.152872 11.809211 5.000804 45 H 4.118724 8.312859 9.932532 5.643974 7.164550 46 H 2.455531 5.721266 7.879302 5.665598 4.826112 47 H 5.858999 9.678174 11.441984 3.498389 8.941526 48 H 4.854202 7.586948 9.732348 3.503402 7.224497 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947126 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563964 7.076570 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627009 6.184583 26 C 6.194405 6.714460 8.378521 6.636032 4.748973 27 C 5.233978 5.791957 7.081822 5.410632 4.130384 28 C 7.386267 7.832952 9.479923 7.714782 5.997410 29 C 6.598499 7.055430 8.351332 6.685471 5.518910 30 C 7.568436 7.989989 9.476288 7.744372 6.327922 31 C 8.945428 9.309612 10.775920 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482976 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129774 2.887603 3.960045 6.446129 5.647554 43 H 4.968836 5.511733 7.240146 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384033 6.906533 8.651696 6.939513 4.881946 46 H 4.577292 5.181778 6.231816 4.653677 3.718300 47 H 8.327268 8.741140 10.466005 8.688286 6.895609 48 H 7.057958 7.474659 8.593901 7.015673 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352642 6.837762 4.569119 5.043398 22 C 6.691862 7.346471 1.374757 8.042657 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216260 25 C 4.952646 4.418289 7.270850 5.637827 5.159938 26 C 9.160853 9.208748 2.518006 10.530108 10.575912 27 C 8.135043 7.619920 2.489249 9.445296 8.997577 28 C 10.354922 10.202241 3.790253 11.718130 11.583959 29 C 9.456144 8.788652 3.771493 10.750174 10.157298 30 C 10.496201 10.022489 4.287725 11.826987 11.402489 31 C 11.842532 11.241085 5.720094 13.159601 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628373 5.486150 5.771442 34 H 2.902041 4.139859 4.791174 4.181587 5.135330 35 H 4.588929 3.870992 4.121353 5.613339 5.026837 36 H 3.402005 3.024750 5.370347 4.186848 3.872566 37 H 4.571191 4.651744 4.315642 5.534681 5.600019 38 H 4.050796 2.940724 4.957543 5.114393 4.265027 39 H 3.355168 1.083173 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830636 7.109790 4.414799 5.398652 43 H 7.612516 8.387925 2.218439 8.951152 9.636122 44 H 5.844302 4.979467 7.978428 6.428706 5.631604 45 H 9.289288 9.603522 2.749891 10.658826 10.943139 46 H 7.369388 6.657686 2.675478 8.636590 8.025450 47 H 11.288147 11.233565 4.665551 12.659238 12.613422 48 H 9.790293 8.865474 4.638583 11.031540 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116590 8.889542 0.000000 24 C 7.804306 2.546449 9.844818 0.000000 25 C 2.096058 7.722292 5.704808 7.931755 0.000000 26 C 8.866438 3.040588 11.151278 1.406465 9.065473 27 C 7.928730 3.785777 9.802045 1.406135 7.695604 28 C 9.885562 4.426587 12.256477 2.431518 9.867165 29 C 9.051155 4.970839 11.038167 2.431243 8.620536 30 C 9.976755 5.237713 12.213624 2.813532 9.671276 31 C 11.193331 6.646524 13.486264 4.245917 10.733944 32 H 4.986679 4.229907 4.847640 5.704626 6.082910 33 H 3.212807 3.871122 6.152573 4.633058 3.882066 34 H 2.658149 4.642354 5.125872 6.040113 4.151326 35 H 6.441963 4.883769 5.769506 4.927686 6.570755 36 H 6.205531 5.795620 4.359814 6.424047 6.645256 37 H 7.051432 4.633137 5.967353 5.385287 7.643518 38 H 3.709967 5.718069 5.167907 5.629196 3.182080 39 H 4.733811 7.337599 3.378697 7.476989 4.359050 40 H 5.075419 8.535148 2.164661 10.006482 6.379544 41 H 5.829382 9.484967 2.145790 9.896385 5.632464 42 H 1.080850 6.991690 5.196259 8.194218 3.154959 43 H 7.673282 1.079819 9.861363 2.953571 8.536808 44 H 3.140449 8.543306 6.307215 8.497091 1.081039 45 H 9.046883 2.744147 11.396697 2.166607 9.473555 46 H 7.308830 4.047836 8.896050 2.148702 6.968554 47 H 10.748549 5.087279 13.247581 3.414328 10.789996 48 H 9.353616 5.911642 11.188436 3.414062 8.691019 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733630 4.909795 6.823681 6.145400 7.008901 34 H 7.083198 6.476371 8.293745 7.780477 8.610061 35 H 6.262568 4.725532 7.206757 5.914068 7.064967 36 H 7.717628 6.398431 8.780446 7.641860 8.755379 37 H 6.541049 5.591895 7.645935 6.848157 7.787936 38 H 6.965586 5.254147 7.809373 6.323628 7.537072 39 H 8.870158 7.072748 9.756064 8.149017 9.442420 40 H 11.179344 10.263178 12.416464 11.595526 12.615824 41 H 11.280766 9.549398 12.217305 10.632509 11.929677 42 H 9.188329 8.482236 10.289084 9.661925 10.512509 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627890 8.110077 10.315990 8.910203 9.992703 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969285 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102766 2.483430 4.864427 4.903142 1.774367 38 H 8.700177 4.050710 2.602132 3.472969 3.491864 39 H 10.592185 4.314122 4.552821 4.598601 3.559433 40 H 13.975275 4.506072 6.160858 4.660335 6.484497 41 H 13.077557 5.801477 6.627302 6.136238 5.586594 42 H 11.776153 4.948298 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722181 5.433226 5.936487 44 H 10.955829 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867874 5.948263 7.113270 6.724876 46 H 4.608234 5.582587 4.415884 5.965840 3.871679 47 H 2.679506 8.980835 7.715757 9.136426 8.224871 48 H 2.681522 8.061399 6.627424 8.296562 6.131067 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713445 2.454637 0.000000 40 H 4.993427 6.183436 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388226 4.703639 43 H 6.827653 5.588284 6.718539 8.400808 9.375077 44 H 7.335235 8.394377 3.709959 4.758052 7.205004 45 H 8.026167 6.748394 7.500505 9.376269 11.218918 46 H 5.569746 4.982400 4.337238 6.054043 9.507597 47 H 9.765332 8.558196 8.841833 10.813939 13.319396 48 H 7.888264 7.263595 6.398476 8.119463 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531270 7.666847 0.000000 44 H 5.920341 4.170250 9.359246 0.000000 45 H 11.718162 9.246004 2.271322 10.118266 0.000000 46 H 8.531364 7.927023 4.798476 7.359577 4.300288 47 H 13.268181 11.104809 4.721838 11.245027 2.456555 48 H 10.575619 10.055112 6.354240 8.860046 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564667696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3552. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3552. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1453 732. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000234 -0.000000755 -0.000000522 2 9 0.000000139 -0.000000858 -0.000000202 3 9 -0.000000010 -0.000000103 -0.000000124 4 8 -0.000000065 0.000000411 0.000000192 5 7 -0.000000090 -0.000000518 0.000000779 6 7 0.000000222 0.000000105 -0.000000401 7 7 -0.000000254 -0.000000028 0.000001112 8 7 -0.000000240 -0.000000483 0.000001349 9 7 -0.000000099 0.000001209 0.000000097 10 6 -0.000000048 -0.000000017 -0.000000117 11 6 0.000000090 -0.000000164 -0.000000496 12 6 -0.000000067 -0.000000407 0.000000370 13 6 -0.000000081 -0.000000098 -0.000000029 14 6 0.000000129 0.000000269 -0.000000770 15 6 0.000000047 -0.000000314 -0.000000403 16 6 0.000000233 -0.000000405 -0.000000280 17 6 0.000000033 0.000000281 0.000000157 18 6 0.000000115 -0.000000178 -0.000000322 19 6 0.000000121 -0.000000501 -0.000000057 20 6 0.000000118 0.000000350 -0.000000028 21 6 -0.000000150 -0.000000638 0.000000959 22 6 0.000000178 -0.000000565 -0.000000584 23 6 -0.000000093 -0.000000093 -0.000000162 24 6 -0.000000045 0.000000133 -0.000000310 25 6 -0.000000407 0.000000023 0.000001302 26 6 0.000000056 -0.000000036 -0.000000304 27 6 0.000000000 0.000000581 -0.000000085 28 6 0.000000119 0.000000273 -0.000000248 29 6 -0.000000125 0.000000856 -0.000000046 30 6 -0.000000072 0.000000670 -0.000000046 31 6 -0.000000112 0.000000977 0.000000038 32 1 0.000000161 -0.000000455 -0.000000585 33 1 -0.000000048 -0.000000403 0.000000376 34 1 0.000000041 -0.000000762 0.000000223 35 1 0.000000113 0.000000541 -0.000000669 36 1 0.000000178 0.000000312 -0.000000792 37 1 0.000000261 0.000000156 -0.000001100 38 1 -0.000000138 0.000000277 0.000000460 39 1 -0.000000140 0.000000592 0.000000155 40 1 0.000000086 -0.000000798 -0.000000231 41 1 -0.000000088 0.000000606 0.000000069 42 1 -0.000000101 -0.000001042 0.000000888 43 1 0.000000171 -0.000000804 -0.000000547 44 1 -0.000000387 0.000000156 0.000001607 45 1 0.000000139 -0.000000367 -0.000000439 46 1 -0.000000036 0.000000699 -0.000000075 47 1 0.000000039 0.000000126 -0.000000275 48 1 -0.000000125 0.000001186 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001607 RMS 0.000000467 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 0.000000030 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 120 DE= 3.96D-11 DEPred=-6.79D-12 R=-5.83D+00 Trust test=-5.83D+00 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-8.82937434D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -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 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.179707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801147 2.573669 2 9 0 -3.571808 -1.088430 1.762076 3 9 0 -7.055756 -1.114356 -1.388146 4 8 0 -0.881493 0.248940 -1.298832 5 7 0 -2.097696 2.061159 0.693426 6 7 0 1.545450 -1.031312 0.247032 7 7 0 -1.780921 2.763221 -0.430098 8 7 0 -3.429269 3.811263 0.714020 9 7 0 8.644190 1.043177 -1.642078 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588490 0.252275 12 6 0 -1.417774 0.807715 0.993749 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813846 -2.555119 -0.943451 15 6 0 0.473756 -1.417739 0.869466 16 6 0 -3.985248 -0.883652 0.479318 17 6 0 -3.549058 -0.283563 -1.777166 18 6 0 2.657254 -1.002420 1.071297 19 6 0 -5.327664 -1.107730 0.209041 20 6 0 -4.888879 -0.495674 -2.100925 21 6 0 -3.082337 2.703245 1.354394 22 6 0 2.414601 -1.387439 2.368538 23 6 0 -5.757330 -0.904318 -1.097019 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610169 3.797927 -0.369608 26 6 0 5.138494 -0.616827 1.258698 27 6 0 4.007937 -0.103717 -0.816652 28 6 0 6.344641 -0.202540 0.711592 29 6 0 5.210075 0.312427 -1.373788 30 6 0 6.390327 0.267281 -0.612926 31 6 0 7.633468 0.695272 -1.181392 32 1 0 -1.542249 -2.027667 1.017400 33 1 0 -0.355614 1.018411 1.134289 34 1 0 -1.835897 0.425658 1.924256 35 1 0 -0.157223 -2.147938 -1.712954 36 1 0 -1.803880 -2.721146 -1.375105 37 1 0 -0.415027 -3.519415 -0.617068 38 1 0 -1.049491 1.210156 -1.366283 39 1 0 -2.849503 0.027227 -2.543517 40 1 0 -6.008121 -1.427820 0.988361 41 1 0 -5.258937 -0.349818 -3.109120 42 1 0 -3.501922 2.336904 2.280666 43 1 0 3.102666 -1.446907 3.198621 44 1 0 -2.616098 4.564910 -1.131414 45 1 0 5.127383 -0.983387 2.279600 46 1 0 3.094382 -0.069962 -1.398040 47 1 0 7.254721 -0.241959 1.300120 48 1 0 5.242799 0.674056 -2.395811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676224 4.288999 6.323613 0.000000 5 N 5.154889 3.637984 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755652 3.149412 4.799496 7 N 6.022559 4.779971 6.616445 2.808074 1.362184 8 N 7.241516 5.012557 6.467784 4.820051 2.199176 9 N 9.388878 12.859340 15.849534 9.564897 11.039881 10 C 3.913957 2.906644 5.694401 1.413339 2.498280 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742962 2.970784 6.415186 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267838 10.020177 4.439160 5.669026 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039660 3.844812 6.154970 4.231659 1.348581 22 C 1.725638 6.024474 10.191903 5.195341 5.921119 23 C 7.526503 3.603448 1.347137 5.014432 5.039114 24 C 4.000753 7.643281 11.181129 5.223399 6.599258 25 C 7.163517 5.417131 6.703072 4.055501 2.099770 26 C 4.730119 8.737572 12.488116 6.597784 7.736510 27 C 4.997735 8.066723 11.124446 4.925788 6.651749 28 C 6.107512 10.011208 13.594519 7.514163 8.740579 29 C 6.318623 9.429608 12.348543 6.092359 7.793263 30 C 6.798876 10.330669 13.539093 7.304120 8.773317 31 C 8.227312 11.721937 14.801716 8.527459 10.003807 32 H 2.781434 2.357079 6.084369 3.314283 4.139079 33 H 3.353847 3.895741 7.470158 2.605516 2.077626 34 H 3.475206 2.309145 6.371073 3.366068 2.063576 35 H 4.395667 4.985758 6.983091 2.537930 5.222317 36 H 4.792828 3.953889 5.492189 3.110953 5.218773 37 H 3.807224 4.640612 7.104798 3.857835 5.974242 38 H 5.275997 4.629493 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896139 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501419 42 H 5.941739 3.465073 6.164504 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243117 6.754724 44 H 8.099240 6.422298 7.213219 4.654512 3.141266 45 H 4.460954 8.715204 12.723929 7.101436 7.999185 46 H 4.925314 7.447261 10.203733 3.989877 5.989456 47 H 6.807331 10.869391 14.586898 8.555320 9.650914 48 H 7.140769 9.904125 12.468691 6.236268 8.083954 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635337 12.608803 0.000000 10 C 3.240263 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457983 11.854983 1.542536 14 C 3.050494 5.429872 7.079440 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733543 12.950510 2.585603 17 C 5.532677 3.771445 4.794577 12.265960 2.559821 18 C 1.384324 6.010960 7.768202 6.884059 4.467456 19 C 6.873644 5.288871 5.296736 14.257130 3.879799 20 C 6.870255 4.803276 5.348279 13.628006 3.857593 21 C 6.048932 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531673 7.994670 7.797481 4.856443 23 C 7.426521 5.450455 5.562054 14.542820 4.347264 24 C 2.461847 6.697406 8.586078 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656261 4.163058 26 C 3.755693 7.883848 9.659773 4.843555 6.864718 27 C 2.838256 6.471447 8.542953 4.846807 5.615127 28 C 4.892332 8.724904 10.565980 3.518451 7.959424 29 C 4.226366 7.467996 9.551914 3.521239 6.906406 30 C 5.089077 8.545902 10.523548 2.596356 7.985696 31 C 6.487330 9.668070 11.648440 1.163970 9.303086 32 H 3.334678 5.010472 6.143777 10.966606 2.150741 33 H 2.933025 2.742840 4.174207 9.418349 2.165306 34 H 4.045905 3.318163 3.932662 11.087483 2.198709 35 H 2.826215 5.329315 7.218627 9.362324 2.845344 36 H 4.087161 5.565236 7.048312 11.108716 2.785482 37 H 3.283412 6.432118 8.037182 10.194965 3.518417 38 H 3.789550 1.955363 4.093502 9.699041 1.947386 39 H 5.312559 3.618573 5.026590 11.573665 2.720136 40 H 7.600212 6.119319 5.845830 15.090237 4.741281 41 H 7.617603 5.381893 5.939586 14.049541 4.727916 42 H 6.399728 3.239110 2.152532 12.829252 4.032850 43 H 3.362963 7.398798 8.745729 7.767971 5.879041 44 H 7.108889 2.106050 2.152872 11.809211 5.000804 45 H 4.118722 8.312893 9.932573 5.643975 7.164560 46 H 2.455534 5.721226 7.879260 5.665598 4.826098 47 H 5.858997 9.678202 11.442017 3.498389 8.941533 48 H 4.854203 7.586916 9.732312 3.503402 7.224487 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459648 5.944433 4.303326 2.231790 19 C 4.457998 4.424019 2.457947 4.878292 5.847114 20 C 4.761919 4.829534 2.447150 4.710303 6.199296 21 C 4.941080 2.548306 3.663141 6.170618 5.464747 22 C 3.934240 4.625564 6.236000 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563965 7.076570 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194403 6.714475 8.378525 6.636022 4.748972 27 C 5.233979 5.791942 7.081816 5.410641 4.130384 28 C 7.386265 7.832964 9.479927 7.714774 5.997410 29 C 6.598500 7.055418 8.351327 6.685479 5.518911 30 C 7.568435 7.989989 9.476288 7.744372 6.327921 31 C 8.945428 9.309612 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656859 4.977994 40 H 5.167464 5.105774 3.433306 5.655369 6.482975 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129773 2.887603 3.960046 6.446129 5.647553 43 H 4.968837 5.511730 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384030 6.906558 8.651703 6.939495 4.881944 46 H 4.577295 5.181749 6.231806 4.653697 3.718301 47 H 8.327266 8.741159 10.466011 8.688273 6.895608 48 H 7.057960 7.474638 8.593893 7.015687 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800899 4.352645 6.837763 4.569120 5.043402 22 C 6.691862 7.346470 1.374756 8.042657 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844908 1.474387 9.298040 9.216259 25 C 4.952645 4.418291 7.270852 5.637827 5.159940 26 C 9.160857 9.208751 2.518006 10.530111 10.575914 27 C 8.135038 7.619915 2.489249 9.445292 8.997573 28 C 10.354925 10.202243 3.790253 11.718133 11.583961 29 C 9.456140 8.788648 3.771493 10.750170 10.157294 30 C 10.496200 10.022488 4.287724 11.826987 11.402488 31 C 11.842531 11.241084 5.720094 13.159601 12.612417 32 H 2.750736 3.857302 4.323177 3.978580 4.823991 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902042 4.139860 4.791175 4.181589 5.135332 35 H 4.588928 3.870990 4.121352 5.613338 5.026835 36 H 3.402005 3.024749 5.370346 4.186846 3.872565 37 H 4.571191 4.651743 4.315640 5.534680 5.600017 38 H 4.050795 2.940724 4.957544 5.114392 4.265026 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721618 4.830639 7.109790 4.414802 5.398656 43 H 7.612516 8.387923 2.218439 8.951151 9.636121 44 H 5.844301 4.979468 7.978430 6.428706 5.631606 45 H 9.289295 9.603527 2.749890 10.658831 10.943142 46 H 7.369378 6.657677 2.675478 8.636582 8.025443 47 H 11.288153 11.233569 4.665551 12.659243 12.613425 48 H 9.790285 8.865467 4.638582 11.031533 10.203241 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116593 8.889542 0.000000 24 C 7.804308 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704810 7.931758 0.000000 26 C 8.866459 3.040589 11.151280 1.406465 9.065496 27 C 7.928710 3.785775 9.802041 1.406135 7.695583 28 C 9.885580 4.426587 12.256479 2.431518 9.867186 29 C 9.051137 4.970837 11.038163 2.431243 8.620516 30 C 9.976755 5.237712 12.213623 2.813532 9.671277 31 C 11.193331 6.646523 13.486263 4.245917 10.733945 32 H 4.986678 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871121 6.152574 4.633060 3.882066 34 H 2.658149 4.642353 5.125874 6.040114 4.151326 35 H 6.441963 4.883770 5.769504 4.927685 6.570756 36 H 6.205532 5.795620 4.359812 6.424046 6.645257 37 H 7.051432 4.633136 5.967352 5.385285 7.643518 38 H 3.709967 5.718069 5.167906 5.629197 3.182080 39 H 4.733814 7.337598 3.378697 7.476989 4.359052 40 H 5.075420 8.535148 2.164661 10.006482 6.379544 41 H 5.829386 9.484965 2.145790 9.896384 5.632467 42 H 1.080850 6.991688 5.196263 8.194219 3.154959 43 H 7.673278 1.079819 9.861363 2.953570 8.536805 44 H 3.140449 8.543305 6.307216 8.497094 1.081039 45 H 9.046920 2.744149 11.396701 2.166607 9.473594 46 H 7.308791 4.047833 8.896043 2.148702 6.968511 47 H 10.748578 5.087279 13.247584 3.414328 10.790029 48 H 9.353584 5.911640 11.188431 3.414062 8.690983 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733647 4.909778 6.823695 6.145385 7.008900 34 H 7.083210 6.476357 8.293756 7.780465 8.610060 35 H 6.262558 4.725542 7.206749 5.914077 7.064967 36 H 7.717619 6.398439 8.780438 7.641867 8.755379 37 H 6.541033 5.591908 7.645921 6.848168 7.787935 38 H 6.965598 5.254135 7.809383 6.323618 7.537072 39 H 8.870160 7.072743 9.756066 8.149012 9.442419 40 H 11.179348 10.263173 12.416467 11.595522 12.615824 41 H 11.280767 9.549394 12.217306 10.632505 11.929675 42 H 9.188348 8.482216 10.289100 9.661907 10.512508 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627915 8.110055 10.316012 8.910182 9.992705 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969284 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483430 4.864426 4.903142 1.774367 38 H 8.700177 4.050710 2.602132 3.472969 3.491865 39 H 10.592184 4.314121 4.552822 4.598603 3.559431 40 H 13.975275 4.506071 6.160858 4.660336 6.484496 41 H 13.077556 5.801476 6.627303 6.136240 5.586591 42 H 11.776151 4.948297 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722178 5.433223 5.936488 44 H 10.955830 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948293 7.113293 6.724858 46 H 4.608234 5.582589 4.415849 5.965815 3.871703 47 H 2.679506 8.980833 7.715778 9.136443 8.224858 48 H 2.681522 8.061401 6.627399 8.296543 6.131083 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164185 4.713443 2.454637 0.000000 40 H 4.993426 6.183435 6.090260 4.956631 0.000000 41 H 4.535132 6.302391 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388228 4.703640 43 H 6.827654 5.588286 6.718537 8.400806 9.375077 44 H 7.335237 8.394377 3.709959 4.758054 7.205003 45 H 8.026150 6.748365 7.500524 9.376274 11.218924 46 H 5.569765 4.982428 4.337211 6.054035 9.507589 47 H 9.765320 8.558176 8.841849 10.813943 13.319401 48 H 7.888278 7.263616 6.398457 8.119456 11.935397 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531268 7.666842 0.000000 44 H 5.920343 4.170250 9.359242 0.000000 45 H 11.718163 9.246039 2.271327 10.118306 0.000000 46 H 8.531357 7.926987 4.798472 7.359532 4.300287 47 H 13.268183 11.104836 4.721839 11.245062 2.456556 48 H 10.575613 10.055081 6.354236 8.860007 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565769083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2595 162. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2616. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2284 79. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000190 -0.000000812 -0.000000625 2 9 0.000000121 -0.000000845 -0.000000231 3 9 0.000000084 -0.000000080 -0.000000115 4 8 -0.000000068 0.000000300 0.000000099 5 7 -0.000000199 -0.000000277 0.000000762 6 7 -0.000000061 -0.000000026 -0.000000319 7 7 -0.000000210 0.000000028 0.000000882 8 7 -0.000000309 -0.000000523 0.000001416 9 7 -0.000000172 0.000001191 0.000000128 10 6 0.000000053 -0.000000115 0.000000107 11 6 0.000000155 -0.000000150 -0.000000430 12 6 -0.000000020 -0.000000458 0.000000312 13 6 0.000000102 -0.000000065 -0.000000017 14 6 0.000000189 0.000000230 -0.000000781 15 6 0.000000209 -0.000000182 -0.000000485 16 6 -0.000000072 -0.000000517 -0.000000019 17 6 -0.000000102 0.000000327 -0.000000054 18 6 0.000000070 -0.000000126 -0.000000432 19 6 0.000000061 -0.000000458 -0.000000269 20 6 -0.000000164 0.000000272 0.000000055 21 6 -0.000000204 -0.000000714 0.000001053 22 6 0.000000163 -0.000000606 -0.000000397 23 6 0.000000127 -0.000000083 -0.000000025 24 6 0.000000149 0.000000140 -0.000000233 25 6 -0.000000229 -0.000000166 0.000001375 26 6 0.000000116 0.000000004 -0.000000337 27 6 -0.000000049 0.000000572 -0.000000167 28 6 -0.000000048 0.000000246 -0.000000221 29 6 -0.000000006 0.000000845 -0.000000003 30 6 -0.000000013 0.000000708 -0.000000090 31 6 -0.000000103 0.000000964 0.000000030 32 1 0.000000194 -0.000000450 -0.000000585 33 1 -0.000000053 -0.000000395 0.000000374 34 1 0.000000001 -0.000000775 0.000000225 35 1 0.000000101 0.000000548 -0.000000662 36 1 0.000000145 0.000000306 -0.000000811 37 1 0.000000232 0.000000181 -0.000001110 38 1 -0.000000147 0.000000442 0.000000454 39 1 -0.000000037 0.000000627 0.000000098 40 1 0.000000173 -0.000000775 -0.000000277 41 1 -0.000000060 0.000000612 0.000000079 42 1 -0.000000128 -0.000000992 0.000000901 43 1 0.000000226 -0.000000808 -0.000000519 44 1 -0.000000397 0.000000179 0.000001591 45 1 0.000000132 -0.000000335 -0.000000450 46 1 -0.000000056 0.000000686 -0.000000094 47 1 0.000000052 0.000000140 -0.000000259 48 1 -0.000000139 0.000001181 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001591 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000028 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= -4.09D-12 DEPred=-4.18D-12 R= 9.79D-01 Trust test= 9.79D-01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-7.83686308D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 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0.01177 -0.00000 0.00000 -0.00000 -0.00000 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.676575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801157 2.573663 2 9 0 -3.571808 -1.088435 1.762075 3 9 0 -7.055757 -1.114348 -1.388146 4 8 0 -0.881493 0.248942 -1.298831 5 7 0 -2.097695 2.061157 0.693432 6 7 0 1.545450 -1.031312 0.247030 7 7 0 -1.780920 2.763222 -0.430091 8 7 0 -3.429268 3.811261 0.714030 9 7 0 8.644191 1.043175 -1.642078 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588491 0.252272 12 6 0 -1.417774 0.807712 0.993751 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813846 -2.555117 -0.943458 15 6 0 0.473756 -1.417742 0.869462 16 6 0 -3.985249 -0.883653 0.479317 17 6 0 -3.549059 -0.283557 -1.777165 18 6 0 2.657254 -1.002422 1.071294 19 6 0 -5.327665 -1.107730 0.209040 20 6 0 -4.888880 -0.495665 -2.100924 21 6 0 -3.082337 2.703241 1.354401 22 6 0 2.414601 -1.387447 2.368534 23 6 0 -5.757331 -0.904312 -1.097020 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610168 3.797928 -0.369599 26 6 0 5.138488 -0.616795 1.258709 27 6 0 4.007943 -0.103747 -0.816663 28 6 0 6.344635 -0.202508 0.711602 29 6 0 5.210081 0.312396 -1.373800 30 6 0 6.390328 0.267280 -0.612927 31 6 0 7.633469 0.695271 -1.181393 32 1 0 -1.542248 -2.027670 1.017396 33 1 0 -0.355614 1.018407 1.134292 34 1 0 -1.835897 0.425653 1.924258 35 1 0 -0.157223 -2.147934 -1.712959 36 1 0 -1.803881 -2.721142 -1.375112 37 1 0 -0.415028 -3.519414 -0.617077 38 1 0 -1.049490 1.210159 -1.366279 39 1 0 -2.849504 0.027235 -2.543516 40 1 0 -6.008121 -1.427821 0.988359 41 1 0 -5.258939 -0.349806 -3.109118 42 1 0 -3.501923 2.336899 2.280672 43 1 0 3.102667 -1.446921 3.198617 44 1 0 -2.616096 4.564913 -1.131403 45 1 0 5.127372 -0.983328 2.279620 46 1 0 3.094393 -0.070016 -1.398060 47 1 0 7.254711 -0.241902 1.300139 48 1 0 5.242810 0.674000 -2.395831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697069 0.000000 4 O 4.676225 4.289000 6.323612 0.000000 5 N 5.154891 3.637985 6.244932 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799495 7 N 6.022561 4.779972 6.616444 2.808074 1.362184 8 N 7.241519 5.012559 6.467781 4.820050 2.199176 9 N 9.388879 12.859341 15.849535 9.564898 11.039883 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392177 2.404639 3.867677 12 C 3.742964 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052218 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761931 3.702430 18 C 2.554503 6.267838 10.020178 4.439160 5.669025 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039663 3.844813 6.154967 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195342 5.921120 23 C 7.526504 3.603447 1.347137 5.014431 5.039113 24 C 4.000754 7.643281 11.181130 5.223400 6.599257 25 C 7.163519 5.417133 6.703071 4.055501 2.099770 26 C 4.730119 8.737567 12.488115 6.597779 7.736493 27 C 4.997736 8.066729 11.124449 4.925795 6.651768 28 C 6.107512 10.011204 13.594518 7.514159 8.740564 29 C 6.318623 9.429614 12.348546 6.092366 7.793280 30 C 6.798876 10.330670 13.539094 7.304121 8.773318 31 C 8.227312 11.721938 14.801717 8.527461 10.003808 32 H 2.781433 2.357079 6.084371 3.314283 4.139080 33 H 3.353850 3.895741 7.470158 2.605517 2.077627 34 H 3.475209 2.309146 6.371072 3.366068 2.063575 35 H 4.395666 4.985759 6.983092 2.537929 5.222317 36 H 4.792827 3.953889 5.492191 3.110952 5.218772 37 H 3.807222 4.640612 7.104799 3.857835 5.974243 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896137 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398247 5.207735 2.602850 4.774690 5.501417 42 H 5.941743 3.465074 6.164500 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243118 6.754727 44 H 8.099242 6.422300 7.213218 4.654512 3.141266 45 H 4.460954 8.715196 12.723927 7.101427 7.999155 46 H 4.925316 7.447272 10.203738 3.989893 5.989492 47 H 6.807331 10.869384 14.586896 8.555314 9.650890 48 H 7.140770 9.904133 12.468696 6.236279 8.083982 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635338 12.608805 0.000000 10 C 3.240263 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404142 1.555421 13 C 4.692807 3.474083 4.457982 11.854984 1.542537 14 C 3.050495 5.429871 7.079440 10.143482 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733542 12.950511 2.585603 17 C 5.532678 3.771444 4.794574 12.265961 2.559821 18 C 1.384325 6.010958 7.768200 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257131 3.879800 20 C 6.870256 4.803275 5.348275 13.628007 3.857593 21 C 6.048931 2.209455 1.325951 12.216634 3.628888 22 C 2.320137 6.531673 7.994671 7.797482 4.856444 23 C 7.426521 5.450454 5.562051 14.542821 4.347263 24 C 2.461847 6.697405 8.586077 5.409885 5.568065 25 C 6.400855 1.327376 1.358438 11.656263 4.163058 26 C 3.755694 7.883829 9.659752 4.843554 6.864713 27 C 2.838255 6.471467 8.542974 4.846807 5.615134 28 C 4.892333 8.724888 10.565961 3.518451 7.959420 29 C 4.226365 7.468014 9.551934 3.521239 6.906412 30 C 5.089077 8.545902 10.523549 2.596356 7.985697 31 C 6.487331 9.668071 11.648441 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933024 2.742839 4.174207 9.418351 2.165306 34 H 4.045905 3.318163 3.932661 11.087485 2.198709 35 H 2.826216 5.329315 7.218626 9.362323 2.845344 36 H 4.087161 5.565235 7.048311 11.108716 2.785481 37 H 3.283414 6.432118 8.037181 10.194964 3.518417 38 H 3.789548 1.955363 4.093502 9.699042 1.947386 39 H 5.312560 3.618572 5.026588 11.573666 2.720136 40 H 7.600212 6.119320 5.845830 15.090238 4.741281 41 H 7.617604 5.381891 5.939582 14.049542 4.727916 42 H 6.399728 3.239110 2.152531 12.829254 4.032850 43 H 3.362963 7.398800 8.745732 7.767972 5.879042 44 H 7.108887 2.106050 2.152872 11.809212 5.000804 45 H 4.118724 8.312861 9.932535 5.643974 7.164551 46 H 2.455532 5.721265 7.879301 5.665598 4.826111 47 H 5.858999 9.678176 11.441987 3.498389 8.941526 48 H 4.854202 7.586947 9.732347 3.503402 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563964 7.076570 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714462 8.378522 6.636031 4.748973 27 C 5.233978 5.791956 7.081821 5.410632 4.130384 28 C 7.386266 7.832953 9.479923 7.714781 5.997410 29 C 6.598499 7.055430 8.351332 6.685471 5.518910 30 C 7.568436 7.989989 9.476288 7.744372 6.327922 31 C 8.945428 9.309613 10.775920 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647554 43 H 4.968836 5.511732 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384033 6.906534 8.651696 6.939512 4.881946 46 H 4.577292 5.181777 6.231816 4.653678 3.718300 47 H 8.327268 8.741141 10.466005 8.688285 6.895609 48 H 7.057959 7.474659 8.593901 7.015673 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352643 6.837762 4.569119 5.043399 22 C 6.691862 7.346471 1.374757 8.042657 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216260 25 C 4.952646 4.418289 7.270850 5.637826 5.159938 26 C 9.160853 9.208748 2.518006 10.530108 10.575912 27 C 8.135043 7.619919 2.489249 9.445296 8.997576 28 C 10.354922 10.202241 3.790253 11.718131 11.583959 29 C 9.456144 8.788652 3.771493 10.750174 10.157297 30 C 10.496201 10.022489 4.287725 11.826988 11.402489 31 C 11.842532 11.241084 5.720094 13.159601 12.612418 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791175 4.181588 5.135330 35 H 4.588928 3.870991 4.121353 5.613339 5.026837 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571191 4.651744 4.315642 5.534681 5.600018 38 H 4.050796 2.940724 4.957543 5.114393 4.265027 39 H 3.355168 1.083173 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830637 7.109790 4.414800 5.398653 43 H 7.612517 8.387924 2.218439 8.951152 9.636122 44 H 5.844302 4.979467 7.978428 6.428706 5.631604 45 H 9.289288 9.603522 2.749891 10.658826 10.943139 46 H 7.369387 6.657685 2.675478 8.636589 8.025449 47 H 11.288148 11.233565 4.665551 12.659239 12.613422 48 H 9.790293 8.865474 4.638583 11.031539 10.203246 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116591 8.889542 0.000000 24 C 7.804307 2.546449 9.844818 0.000000 25 C 2.096058 7.722291 5.704809 7.931755 0.000000 26 C 8.866440 3.040588 11.151278 1.406466 9.065475 27 C 7.928730 3.785777 9.802045 1.406135 7.695604 28 C 9.885564 4.426587 12.256477 2.431518 9.867167 29 C 9.051155 4.970839 11.038167 2.431243 8.620536 30 C 9.976756 5.237713 12.213623 2.813532 9.671277 31 C 11.193332 6.646524 13.486264 4.245917 10.733945 32 H 4.986679 4.229907 4.847640 5.704626 6.082910 33 H 3.212807 3.871121 6.152573 4.633059 3.882066 34 H 2.658149 4.642354 5.125873 6.040113 4.151326 35 H 6.441963 4.883770 5.769505 4.927686 6.570755 36 H 6.205531 5.795620 4.359814 6.424047 6.645256 37 H 7.051432 4.633137 5.967353 5.385287 7.643518 38 H 3.709967 5.718069 5.167906 5.629196 3.182080 39 H 4.733812 7.337599 3.378697 7.476989 4.359050 40 H 5.075419 8.535149 2.164661 10.006482 6.379544 41 H 5.829382 9.484966 2.145790 9.896385 5.632464 42 H 1.080850 6.991690 5.196260 8.194218 3.154959 43 H 7.673281 1.079819 9.861363 2.953571 8.536807 44 H 3.140449 8.543305 6.307215 8.497092 1.081039 45 H 9.046885 2.744148 11.396697 2.166607 9.473557 46 H 7.308829 4.047835 8.896049 2.148702 6.968553 47 H 10.748551 5.087279 13.247581 3.414328 10.789999 48 H 9.353616 5.911642 11.188436 3.414062 8.691018 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733631 4.909795 6.823683 6.145400 7.008901 34 H 7.083199 6.476370 8.293747 7.780477 8.610062 35 H 6.262567 4.725532 7.206757 5.914068 7.064966 36 H 7.717628 6.398431 8.780445 7.641860 8.755379 37 H 6.541048 5.591895 7.645934 6.848157 7.787936 38 H 6.965587 5.254147 7.809374 6.323628 7.537072 39 H 8.870158 7.072747 9.756063 8.149016 9.442419 40 H 11.179345 10.263178 12.416464 11.595526 12.615824 41 H 11.280766 9.549397 12.217305 10.632508 11.929677 42 H 9.188330 8.482235 10.289085 9.661925 10.512509 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627892 8.110076 10.315992 8.910203 9.992704 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271140 0.000000 34 H 9.969286 2.632000 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102765 2.483430 4.864427 4.903142 1.774367 38 H 8.700177 4.050710 2.602132 3.472969 3.491864 39 H 10.592184 4.314122 4.552821 4.598601 3.559433 40 H 13.975276 4.506072 6.160858 4.660336 6.484496 41 H 13.077557 5.801477 6.627302 6.136239 5.586594 42 H 11.776153 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722180 5.433226 5.936487 44 H 10.955830 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867874 5.948265 7.113271 6.724875 46 H 4.608234 5.582587 4.415882 5.965839 3.871680 47 H 2.679506 8.980835 7.715758 9.136427 8.224870 48 H 2.681522 8.061399 6.627423 8.296562 6.131067 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993427 6.183436 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388226 4.703639 43 H 6.827653 5.588285 6.718538 8.400807 9.375077 44 H 7.335236 8.394377 3.709959 4.758052 7.205004 45 H 8.026166 6.748392 7.500506 9.376269 11.218919 46 H 5.569747 4.982401 4.337237 6.054043 9.507596 47 H 9.765331 8.558195 8.841834 10.813939 13.319397 48 H 7.888265 7.263596 6.398476 8.119462 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531269 7.666846 0.000000 44 H 5.920341 4.170250 9.359245 0.000000 45 H 11.718161 9.246006 2.271322 10.118268 0.000000 46 H 8.531363 7.927022 4.798476 7.359575 4.300288 47 H 13.268181 11.104811 4.721838 11.245030 2.456555 48 H 10.575618 10.055111 6.354239 8.860045 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564698972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1351 330. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000232 -0.000000741 -0.000000549 2 9 0.000000139 -0.000000850 -0.000000228 3 9 0.000000004 -0.000000100 -0.000000125 4 8 -0.000000052 0.000000388 0.000000172 5 7 -0.000000102 -0.000000464 0.000000755 6 7 0.000000158 0.000000083 -0.000000405 7 7 -0.000000258 -0.000000013 0.000001078 8 7 -0.000000275 -0.000000477 0.000001378 9 7 -0.000000056 0.000001224 0.000000076 10 6 -0.000000045 -0.000000041 -0.000000063 11 6 0.000000106 -0.000000166 -0.000000498 12 6 -0.000000073 -0.000000418 0.000000356 13 6 -0.000000039 -0.000000089 -0.000000009 14 6 0.000000141 0.000000257 -0.000000770 15 6 0.000000065 -0.000000310 -0.000000405 16 6 0.000000167 -0.000000433 -0.000000206 17 6 0.000000003 0.000000290 0.000000106 18 6 0.000000126 -0.000000162 -0.000000320 19 6 0.000000110 -0.000000490 -0.000000115 20 6 0.000000049 0.000000331 -0.000000011 21 6 -0.000000155 -0.000000656 0.000000978 22 6 0.000000172 -0.000000591 -0.000000534 23 6 -0.000000032 -0.000000091 -0.000000118 24 6 0.000000026 0.000000143 -0.000000298 25 6 -0.000000343 -0.000000039 0.000001299 26 6 0.000000081 -0.000000030 -0.000000308 27 6 0.000000020 0.000000593 -0.000000120 28 6 0.000000091 0.000000304 -0.000000351 29 6 0.000000004 0.000000857 0.000000020 30 6 -0.000000000 0.000000706 -0.000000100 31 6 -0.000000355 0.000000890 0.000000150 32 1 0.000000162 -0.000000450 -0.000000585 33 1 -0.000000039 -0.000000401 0.000000376 34 1 0.000000033 -0.000000770 0.000000226 35 1 0.000000109 0.000000541 -0.000000665 36 1 0.000000173 0.000000311 -0.000000796 37 1 0.000000254 0.000000165 -0.000001103 38 1 -0.000000144 0.000000323 0.000000461 39 1 -0.000000121 0.000000598 0.000000140 40 1 0.000000106 -0.000000791 -0.000000243 41 1 -0.000000080 0.000000607 0.000000070 42 1 -0.000000108 -0.000001033 0.000000893 43 1 0.000000175 -0.000000802 -0.000000553 44 1 -0.000000393 0.000000164 0.000001604 45 1 0.000000134 -0.000000371 -0.000000451 46 1 -0.000000050 0.000000706 -0.000000074 47 1 0.000000023 0.000000114 -0.000000274 48 1 -0.000000146 0.000001184 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001604 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000030 Search for a local minimum. Step number 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= -1.55D-11 DEPred=-3.68D-12 R= 4.21D+00 Trust test= 4.21D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.34344880D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25020 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 -0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 -0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 0.00000 0.00000 -0.00001 -0.00001 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78352 D6 -0.70596 -0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 0.00000 0.00000 -0.99644 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0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 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=-8.975034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801141 2.573672 2 9 0 -3.571808 -1.088427 1.762077 3 9 0 -7.055755 -1.114360 -1.388146 4 8 0 -0.881492 0.248939 -1.298832 5 7 0 -2.097697 2.061160 0.693423 6 7 0 1.545450 -1.031312 0.247034 7 7 0 -1.780922 2.763221 -0.430102 8 7 0 -3.429270 3.811264 0.714014 9 7 0 8.644190 1.043177 -1.642077 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252278 12 6 0 -1.417775 0.807717 0.993748 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813845 -2.555120 -0.943447 15 6 0 0.473756 -1.417737 0.869468 16 6 0 -3.985248 -0.883651 0.479319 17 6 0 -3.549057 -0.283567 -1.777166 18 6 0 2.657254 -1.002419 1.071298 19 6 0 -5.327664 -1.107731 0.209042 20 6 0 -4.888878 -0.495678 -2.100925 21 6 0 -3.082338 2.703246 1.354390 22 6 0 2.414601 -1.387435 2.368540 23 6 0 -5.757330 -0.904321 -1.097020 24 6 0 3.950185 -0.573004 0.507603 25 6 0 -2.610170 3.797926 -0.369614 26 6 0 5.138498 -0.616847 1.258692 27 6 0 4.007933 -0.103698 -0.816645 28 6 0 6.344645 -0.202559 0.711586 29 6 0 5.210071 0.312446 -1.373781 30 6 0 6.390327 0.267281 -0.612926 31 6 0 7.633468 0.695272 -1.181392 32 1 0 -1.542249 -2.027665 1.017404 33 1 0 -0.355615 1.018413 1.134288 34 1 0 -1.835897 0.425661 1.924256 35 1 0 -0.157222 -2.147940 -1.712950 36 1 0 -1.803880 -2.721148 -1.375100 37 1 0 -0.415027 -3.519415 -0.617062 38 1 0 -1.049492 1.210155 -1.366284 39 1 0 -2.849502 0.027223 -2.543518 40 1 0 -6.008121 -1.427819 0.988361 41 1 0 -5.258936 -0.349825 -3.109121 42 1 0 -3.501924 2.336907 2.280663 43 1 0 3.102666 -1.446899 3.198624 44 1 0 -2.616100 4.564908 -1.131421 45 1 0 5.127389 -0.983423 2.279588 46 1 0 3.094376 -0.069930 -1.398028 47 1 0 7.254728 -0.241993 1.300108 48 1 0 5.242793 0.674089 -2.395799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154888 3.637984 6.244934 2.955060 0.000000 6 N 2.575969 5.337130 8.755652 3.149411 4.799497 7 N 6.022558 4.779970 6.616445 2.808074 1.362184 8 N 7.241515 5.012557 6.467785 4.820050 2.199176 9 N 9.388878 12.859340 15.849533 9.564896 11.039881 10 C 3.913957 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112905 6.392175 2.404640 3.867677 12 C 3.742962 2.970783 6.415187 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132483 6.421447 2.827299 5.063364 15 C 1.768805 4.155934 7.866536 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267838 10.020177 4.439160 5.669027 19 C 6.559979 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704944 21 C 6.039659 3.844811 6.154971 4.231659 1.348581 22 C 1.725638 6.024475 10.191903 5.195340 5.921119 23 C 7.526503 3.603447 1.347137 5.014432 5.039115 24 C 4.000753 7.643281 11.181129 5.223399 6.599259 25 C 7.163516 5.417130 6.703073 4.055501 2.099770 26 C 4.730119 8.737575 12.488117 6.597787 7.736521 27 C 4.997735 8.066721 11.124444 4.925783 6.651739 28 C 6.107511 10.011211 13.594520 7.514166 8.740588 29 C 6.318622 9.429606 12.348541 6.092356 7.793254 30 C 6.798875 10.330669 13.539092 7.304119 8.773317 31 C 8.227311 11.721937 14.801716 8.527459 10.003807 32 H 2.781434 2.357079 6.084369 3.314283 4.139079 33 H 3.353846 3.895741 7.470159 2.605515 2.077627 34 H 3.475205 2.309145 6.371074 3.366068 2.063576 35 H 4.395668 4.985758 6.983089 2.537930 5.222317 36 H 4.792828 3.953889 5.492188 3.110954 5.218773 37 H 3.807224 4.640612 7.104797 3.857835 5.974242 38 H 5.275997 4.629493 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896139 40 H 6.953444 2.578651 2.616023 5.858762 5.248941 41 H 8.398245 5.207735 2.602850 4.774691 5.501420 42 H 5.941739 3.465073 6.164505 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243115 6.754723 44 H 8.099239 6.422298 7.213219 4.654512 3.141266 45 H 4.460954 8.715210 12.723931 7.101441 7.999205 46 H 4.925314 7.447256 10.203729 3.989868 5.989435 47 H 6.807331 10.869395 14.586900 8.555324 9.650929 48 H 7.140769 9.904120 12.468689 6.236262 8.083938 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958194 2.263724 0.000000 9 N 7.633109 10.635337 12.608803 0.000000 10 C 3.240263 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566555 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474082 4.457982 11.854983 1.542536 14 C 3.050493 5.429872 7.079440 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733542 12.950509 2.585603 17 C 5.532677 3.771445 4.794577 12.265960 2.559821 18 C 1.384324 6.010961 7.768203 6.884058 4.467457 19 C 6.873644 5.288871 5.296736 14.257130 3.879799 20 C 6.870254 4.803276 5.348279 13.628005 3.857593 21 C 6.048933 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531673 7.994670 7.797480 4.856443 23 C 7.426520 5.450455 5.562054 14.542819 4.347264 24 C 2.461847 6.697408 8.586080 5.409884 5.568065 25 C 6.400858 1.327376 1.358438 11.656261 4.163058 26 C 3.755692 7.883860 9.659787 4.843554 6.864721 27 C 2.838257 6.471436 8.542941 4.846807 5.615123 28 C 4.892332 8.724915 10.565992 3.518450 7.959427 29 C 4.226367 7.467986 9.551903 3.521238 6.906403 30 C 5.089077 8.545903 10.523549 2.596356 7.985696 31 C 6.487330 9.668070 11.648439 1.163970 9.303086 32 H 3.334678 5.010471 6.143776 10.966606 2.150741 33 H 2.933026 2.742840 4.174207 9.418349 2.165306 34 H 4.045906 3.318163 3.932662 11.087483 2.198709 35 H 2.826215 5.329315 7.218627 9.362324 2.845344 36 H 4.087160 5.565236 7.048312 11.108717 2.785482 37 H 3.283411 6.432118 8.037182 10.194965 3.518417 38 H 3.789550 1.955362 4.093502 9.699041 1.947386 39 H 5.312559 3.618574 5.026591 11.573664 2.720136 40 H 7.600212 6.119319 5.845830 15.090236 4.741281 41 H 7.617602 5.381893 5.939587 14.049540 4.727916 42 H 6.399729 3.239110 2.152532 12.829251 4.032850 43 H 3.362963 7.398796 8.745728 7.767969 5.879041 44 H 7.108890 2.106050 2.152872 11.809211 5.000803 45 H 4.118720 8.312913 9.932596 5.643975 7.164566 46 H 2.455536 5.721202 7.879236 5.665598 4.826090 47 H 5.858997 9.678218 11.442037 3.498388 8.941538 48 H 4.854204 7.586897 9.732291 3.503401 7.224481 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662135 1.400478 3.651907 4.947124 18 C 3.693102 4.459649 5.944433 4.303325 2.231790 19 C 4.457998 4.424019 2.457947 4.878291 5.847114 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941080 2.548306 3.663141 6.170618 5.464747 22 C 3.934240 4.625564 6.236001 4.770284 2.452552 23 C 5.091407 5.112154 2.804804 5.214092 6.554167 24 C 4.957893 5.563966 7.076570 5.360066 3.595841 25 C 5.686742 3.495985 4.290462 6.627010 6.184583 26 C 6.194402 6.714483 8.378528 6.636016 4.748972 27 C 5.233980 5.791935 7.081813 5.410646 4.130385 28 C 7.386265 7.832971 9.479929 7.714769 5.997409 29 C 6.598501 7.055411 8.351325 6.685484 5.518911 30 C 7.568435 7.989989 9.476287 7.744372 6.327921 31 C 8.945428 9.309612 10.775918 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796263 3.771562 39 H 3.774077 3.895031 2.132920 3.656859 4.977994 40 H 5.167464 5.105774 3.433306 5.655368 6.482975 41 H 5.645315 5.738288 3.432396 5.414083 7.059275 42 H 5.129773 2.887603 3.960046 6.446129 5.647553 43 H 4.968837 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479823 5.093919 7.346989 7.024443 45 H 6.384028 6.906572 8.651707 6.939485 4.881943 46 H 4.577296 5.181733 6.231800 4.653709 3.718302 47 H 8.327265 8.741170 10.466014 8.688266 6.895607 48 H 7.057962 7.474627 8.593889 7.015695 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800899 4.352646 6.837764 4.569120 5.043403 22 C 6.691862 7.346470 1.374756 8.042657 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844907 1.474387 9.298040 9.216259 25 C 4.952645 4.418291 7.270853 5.637826 5.159940 26 C 9.160860 9.208752 2.518005 10.530113 10.575915 27 C 8.135035 7.619912 2.489249 9.445289 8.997570 28 C 10.354928 10.202244 3.790253 11.718135 11.583962 29 C 9.456137 8.788645 3.771493 10.750167 10.157292 30 C 10.496200 10.022487 4.287724 11.826986 11.402487 31 C 11.842530 11.241083 5.720093 13.159600 12.612416 32 H 2.750736 3.857302 4.323177 3.978580 4.823991 33 H 4.149828 4.513290 3.628376 5.486150 5.771443 34 H 2.902042 4.139860 4.791176 4.181589 5.135332 35 H 4.588927 3.870989 4.121351 5.613337 5.026834 36 H 3.402005 3.024748 5.370346 4.186845 3.872564 37 H 4.571191 4.651742 4.315639 5.534679 5.600016 38 H 4.050795 2.940723 4.957545 5.114392 4.265026 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721618 4.830640 7.109792 4.414802 5.398657 43 H 7.612516 8.387923 2.218439 8.951151 9.636120 44 H 5.844300 4.979468 7.978431 6.428706 5.631606 45 H 9.289300 9.603529 2.749889 10.658835 10.943144 46 H 7.369373 6.657672 2.675478 8.636577 8.025439 47 H 11.288157 11.233571 4.665551 12.659246 12.613427 48 H 9.790281 8.865463 4.638582 11.031529 10.203238 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116594 8.889542 0.000000 24 C 7.804309 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704810 7.931759 0.000000 26 C 8.866471 3.040589 11.151281 1.406465 9.065509 27 C 7.928700 3.785775 9.802039 1.406135 7.695571 28 C 9.885591 4.426587 12.256480 2.431518 9.867198 29 C 9.051127 4.970837 11.038161 2.431243 8.620505 30 C 9.976755 5.237711 12.213622 2.813531 9.671278 31 C 11.193330 6.646522 13.486263 4.245916 10.733945 32 H 4.986678 4.229908 4.847638 5.704626 6.082910 33 H 3.212807 3.871121 6.152574 4.633061 3.882066 34 H 2.658149 4.642353 5.125874 6.040115 4.151326 35 H 6.441963 4.883770 5.769503 4.927684 6.570756 36 H 6.205532 5.795620 4.359811 6.424045 6.645257 37 H 7.051432 4.633136 5.967351 5.385284 7.643518 38 H 3.709967 5.718069 5.167906 5.629198 3.182080 39 H 4.733815 7.337598 3.378697 7.476988 4.359053 40 H 5.075420 8.535149 2.164661 10.006482 6.379544 41 H 5.829387 9.484965 2.145790 9.896383 5.632467 42 H 1.080850 6.991688 5.196263 8.194220 3.154959 43 H 7.673277 1.079819 9.861363 2.953569 8.536803 44 H 3.140449 8.543305 6.307216 8.497096 1.081039 45 H 9.046941 2.744150 11.396703 2.166607 9.473616 46 H 7.308770 4.047832 8.896039 2.148702 6.968486 47 H 10.748596 5.087280 13.247586 3.414328 10.790048 48 H 9.353566 5.911639 11.188427 3.414062 8.690962 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832350 6.153853 8.101088 7.535762 8.417275 33 H 5.733657 4.909768 6.823704 6.145378 7.008901 34 H 7.083219 6.476351 8.293763 7.780459 8.610061 35 H 6.262552 4.725549 7.206744 5.914083 7.064967 36 H 7.717614 6.398444 8.780433 7.641872 8.755378 37 H 6.541024 5.591916 7.645914 6.848176 7.787935 38 H 6.965605 5.254128 7.809389 6.323612 7.537073 39 H 8.870162 7.072740 9.756067 8.149010 9.442418 40 H 11.179350 10.263171 12.416469 11.595520 12.615823 41 H 11.280767 9.549392 12.217306 10.632503 11.929675 42 H 9.188360 8.482206 10.289111 9.661898 10.512508 43 H 2.932052 4.329674 4.271319 5.333230 5.317427 44 H 9.627928 8.110042 10.316024 8.910170 9.992705 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969284 2.631999 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483431 4.864426 4.903142 1.774367 38 H 8.700177 4.050710 2.602132 3.472969 3.491865 39 H 10.592183 4.314121 4.552822 4.598603 3.559430 40 H 13.975274 4.506071 6.160858 4.660337 6.484495 41 H 13.077555 5.801475 6.627303 6.136241 5.586590 42 H 11.776151 4.948297 3.598869 2.560377 6.873851 43 H 6.655944 5.164324 4.722177 5.433222 5.936488 44 H 10.955830 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867869 5.948310 7.113307 6.724848 46 H 4.608234 5.582591 4.415830 5.965801 3.871717 47 H 2.679506 8.980832 7.715791 9.136454 8.224850 48 H 2.681522 8.061403 6.627386 8.296532 6.131093 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164185 4.713443 2.454637 0.000000 40 H 4.993425 6.183435 6.090260 4.956631 0.000000 41 H 4.535131 6.302390 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388229 4.703640 43 H 6.827654 5.588287 6.718536 8.400805 9.375077 44 H 7.335236 8.394377 3.709958 4.758054 7.205003 45 H 8.026140 6.748349 7.500535 9.376276 11.218928 46 H 5.569775 4.982445 4.337196 6.054029 9.507585 47 H 9.765313 8.558164 8.841857 10.813945 13.319404 48 H 7.888286 7.263629 6.398446 8.119452 11.935394 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531268 7.666841 0.000000 44 H 5.920344 4.170250 9.359241 0.000000 45 H 11.718164 9.246061 2.271330 10.118329 0.000000 46 H 8.531354 7.926967 4.798471 7.359507 4.300287 47 H 13.268184 11.104853 4.721840 11.245082 2.456556 48 H 10.575610 10.055065 6.354234 8.859984 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566374124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 4.18D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000160 -0.000000831 -0.000000624 2 9 0.000000112 -0.000000853 -0.000000187 3 9 0.000000038 -0.000000087 -0.000000122 4 8 -0.000000080 0.000000327 0.000000095 5 7 -0.000000209 -0.000000314 0.000000838 6 7 -0.000000021 -0.000000032 -0.000000266 7 7 -0.000000194 0.000000016 0.000000854 8 7 -0.000000276 -0.000000549 0.000001376 9 7 -0.000000220 0.000001178 0.000000149 10 6 0.000000047 -0.000000105 0.000000074 11 6 0.000000138 -0.000000132 -0.000000412 12 6 0.000000006 -0.000000463 0.000000305 13 6 0.000000044 -0.000000065 -0.000000119 14 6 0.000000186 0.000000227 -0.000000803 15 6 0.000000217 -0.000000169 -0.000000498 16 6 0.000000025 -0.000000486 -0.000000077 17 6 -0.000000062 0.000000323 0.000000017 18 6 0.000000063 -0.000000111 -0.000000448 19 6 0.000000041 -0.000000475 -0.000000202 20 6 -0.000000091 0.000000291 0.000000042 21 6 -0.000000186 -0.000000687 0.000000999 22 6 0.000000174 -0.000000595 -0.000000447 23 6 0.000000101 -0.000000072 -0.000000092 24 6 0.000000046 0.000000126 -0.000000259 25 6 -0.000000296 -0.000000104 0.000001439 26 6 0.000000148 0.000000007 -0.000000328 27 6 -0.000000067 0.000000576 -0.000000190 28 6 -0.000000029 0.000000228 -0.000000163 29 6 -0.000000092 0.000000832 -0.000000017 30 6 -0.000000051 0.000000693 -0.000000061 31 6 0.000000080 0.000001022 -0.000000054 32 1 0.000000211 -0.000000456 -0.000000579 33 1 -0.000000064 -0.000000387 0.000000375 34 1 -0.000000006 -0.000000765 0.000000227 35 1 0.000000095 0.000000551 -0.000000655 36 1 0.000000155 0.000000307 -0.000000808 37 1 0.000000233 0.000000169 -0.000001107 38 1 -0.000000131 0.000000393 0.000000455 39 1 -0.000000055 0.000000615 0.000000133 40 1 0.000000149 -0.000000787 -0.000000250 41 1 -0.000000071 0.000000610 0.000000083 42 1 -0.000000130 -0.000000986 0.000000904 43 1 0.000000245 -0.000000812 -0.000000503 44 1 -0.000000392 0.000000164 0.000001600 45 1 0.000000131 -0.000000339 -0.000000414 46 1 -0.000000038 0.000000682 -0.000000084 47 1 0.000000054 0.000000144 -0.000000256 48 1 -0.000000134 0.000001183 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001600 RMS 0.000000465 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 0.000000027 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=-8.98D-12 R= 6.59D-01 Trust test= 6.59D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.09924830D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.222260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801157 2.573664 2 9 0 -3.571809 -1.088434 1.762075 3 9 0 -7.055757 -1.114348 -1.388146 4 8 0 -0.881493 0.248941 -1.298831 5 7 0 -2.097695 2.061157 0.693431 6 7 0 1.545450 -1.031313 0.247031 7 7 0 -1.780919 2.763222 -0.430092 8 7 0 -3.429268 3.811262 0.714027 9 7 0 8.644190 1.043177 -1.642079 10 6 0 -1.567085 -0.226786 -0.158140 11 6 0 -0.895876 -1.588492 0.252273 12 6 0 -1.417774 0.807713 0.993751 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813846 -2.555118 -0.943456 15 6 0 0.473756 -1.417742 0.869463 16 6 0 -3.985249 -0.883652 0.479318 17 6 0 -3.549058 -0.283559 -1.777165 18 6 0 2.657254 -1.002422 1.071295 19 6 0 -5.327665 -1.107729 0.209040 20 6 0 -4.888879 -0.495667 -2.100924 21 6 0 -3.082336 2.703241 1.354399 22 6 0 2.414601 -1.387447 2.368535 23 6 0 -5.757331 -0.904312 -1.097020 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610167 3.797927 -0.369601 26 6 0 5.138489 -0.616801 1.258707 27 6 0 4.007941 -0.103741 -0.816661 28 6 0 6.344636 -0.202513 0.711600 29 6 0 5.210079 0.312402 -1.373798 30 6 0 6.390327 0.267281 -0.612927 31 6 0 7.633468 0.695272 -1.181393 32 1 0 -1.542248 -2.027670 1.017397 33 1 0 -0.355614 1.018408 1.134292 34 1 0 -1.835897 0.425654 1.924257 35 1 0 -0.157223 -2.147936 -1.712958 36 1 0 -1.803881 -2.721143 -1.375110 37 1 0 -0.415029 -3.519415 -0.617075 38 1 0 -1.049490 1.210158 -1.366279 39 1 0 -2.849503 0.027233 -2.543516 40 1 0 -6.008122 -1.427819 0.988359 41 1 0 -5.258938 -0.349808 -3.109119 42 1 0 -3.501923 2.336900 2.280670 43 1 0 3.102668 -1.446921 3.198617 44 1 0 -2.616096 4.564912 -1.131405 45 1 0 5.127374 -0.983338 2.279616 46 1 0 3.094390 -0.070006 -1.398056 47 1 0 7.254712 -0.241912 1.300135 48 1 0 5.242807 0.674011 -2.395827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782202 4.697070 0.000000 4 O 4.676225 4.289000 6.323612 0.000000 5 N 5.154892 3.637985 6.244932 2.955061 0.000000 6 N 2.575968 5.337130 8.755653 3.149411 4.799494 7 N 6.022562 4.779972 6.616444 2.808075 1.362184 8 N 7.241520 5.012558 6.467781 4.820050 2.199176 9 N 9.388879 12.859341 15.849534 9.564897 11.039881 10 C 3.913958 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112905 6.392177 2.404639 3.867677 12 C 3.742965 2.970784 6.415186 2.419867 1.457261 13 C 5.059764 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155935 7.866538 3.052217 4.329675 16 C 5.260098 1.363208 3.601203 3.752051 3.504370 17 C 6.303255 3.629678 3.624705 2.761931 3.702430 18 C 2.554503 6.267838 10.020178 4.439160 5.669025 19 C 6.559980 2.344210 2.353157 4.886991 4.550734 20 C 7.441399 4.124174 2.363510 4.154147 4.704942 21 C 6.039664 3.844812 6.154967 4.231659 1.348581 22 C 1.725638 6.024476 10.191905 5.195342 5.921120 23 C 7.526505 3.603447 1.347137 5.014431 5.039113 24 C 4.000754 7.643281 11.181129 5.223399 6.599256 25 C 7.163520 5.417132 6.703070 4.055501 2.099770 26 C 4.730119 8.737569 12.488115 6.597779 7.736495 27 C 4.997736 8.066728 11.124448 4.925793 6.651763 28 C 6.107512 10.011205 13.594518 7.514159 8.740566 29 C 6.318623 9.429613 12.348545 6.092364 7.793276 30 C 6.798876 10.330670 13.539093 7.304120 8.773316 31 C 8.227312 11.721938 14.801716 8.527459 10.003806 32 H 2.781433 2.357080 6.084371 3.314283 4.139080 33 H 3.353851 3.895741 7.470158 2.605516 2.077627 34 H 3.475210 2.309146 6.371072 3.366068 2.063575 35 H 4.395666 4.985759 6.983092 2.537929 5.222317 36 H 4.792826 3.953889 5.492191 3.110952 5.218772 37 H 3.807222 4.640612 7.104799 3.857834 5.974243 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896137 40 H 6.953445 2.578651 2.616024 5.858762 5.248941 41 H 8.398247 5.207735 2.602850 4.774690 5.501417 42 H 5.941744 3.465074 6.164500 4.902964 2.137105 43 H 2.458085 6.836724 11.150901 6.243118 6.754727 44 H 8.099243 6.422300 7.213217 4.654512 3.141266 45 H 4.460954 8.715198 12.723927 7.101428 7.999160 46 H 4.925315 7.447270 10.203736 3.989889 5.989484 47 H 6.807331 10.869386 14.586896 8.555314 9.650893 48 H 7.140770 9.904131 12.468694 6.236276 8.083975 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633109 10.635336 12.608802 0.000000 10 C 3.240262 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457982 11.854983 1.542537 14 C 3.050495 5.429872 7.079439 10.143483 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733542 12.950510 2.585603 17 C 5.532677 3.771444 4.794574 12.265960 2.559821 18 C 1.384325 6.010958 7.768201 6.884059 4.467456 19 C 6.873645 5.288871 5.296734 14.257130 3.879800 20 C 6.870255 4.803275 5.348275 13.628006 3.857593 21 C 6.048931 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531673 7.994672 7.797482 4.856444 23 C 7.426521 5.450454 5.562051 14.542820 4.347263 24 C 2.461847 6.697404 8.586076 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656260 4.163058 26 C 3.755694 7.883832 9.659755 4.843554 6.864713 27 C 2.838255 6.471462 8.542969 4.846807 5.615132 28 C 4.892333 8.724889 10.565964 3.518451 7.959420 29 C 4.226365 7.468009 9.551929 3.521238 6.906410 30 C 5.089077 8.545900 10.523547 2.596356 7.985696 31 C 6.487330 9.668069 11.648439 1.163970 9.303086 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933024 2.742839 4.174207 9.418350 2.165306 34 H 4.045905 3.318163 3.932661 11.087484 2.198709 35 H 2.826216 5.329315 7.218626 9.362323 2.845344 36 H 4.087161 5.565235 7.048311 11.108716 2.785481 37 H 3.283414 6.432118 8.037181 10.194965 3.518417 38 H 3.789548 1.955363 4.093502 9.699040 1.947386 39 H 5.312559 3.618572 5.026588 11.573664 2.720136 40 H 7.600213 6.119319 5.845829 15.090237 4.741281 41 H 7.617604 5.381891 5.939582 14.049540 4.727916 42 H 6.399728 3.239110 2.152531 12.829253 4.032850 43 H 3.362963 7.398800 8.745733 7.767972 5.879042 44 H 7.108887 2.106050 2.152872 11.809210 5.000804 45 H 4.118724 8.312866 9.932541 5.643974 7.164552 46 H 2.455532 5.721256 7.879292 5.665598 4.826108 47 H 5.858998 9.678179 11.441991 3.498389 8.941527 48 H 4.854202 7.586939 9.732339 3.503402 7.224494 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662133 1.400478 3.651908 4.947125 18 C 3.693102 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091409 5.112153 2.804804 5.214094 6.554168 24 C 4.957893 5.563964 7.076570 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714464 8.378522 6.636030 4.748973 27 C 5.233978 5.791953 7.081820 5.410634 4.130384 28 C 7.386266 7.832954 9.479923 7.714780 5.997410 29 C 6.598499 7.055427 8.351331 6.685473 5.518910 30 C 7.568435 7.989989 9.476288 7.744372 6.327921 31 C 8.945428 9.309612 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639253 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774077 3.895029 2.132919 3.656860 4.977994 40 H 5.167465 5.105774 3.433306 5.655370 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647554 43 H 4.968836 5.511733 7.240146 5.807233 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384032 6.906538 8.651697 6.939509 4.881946 46 H 4.577292 5.181771 6.231813 4.653682 3.718300 47 H 8.327267 8.741144 10.466006 8.688283 6.895609 48 H 7.057959 7.474654 8.593899 7.015676 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352643 6.837762 4.569119 5.043399 22 C 6.691863 7.346471 1.374757 8.042658 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216259 25 C 4.952645 4.418289 7.270850 5.637826 5.159938 26 C 9.160854 9.208748 2.518006 10.530109 10.575912 27 C 8.135042 7.619917 2.489249 9.445295 8.997575 28 C 10.354923 10.202240 3.790253 11.718131 11.583959 29 C 9.456143 8.788650 3.771493 10.750172 10.157296 30 C 10.496200 10.022488 4.287725 11.826987 11.402488 31 C 11.842531 11.241083 5.720094 13.159601 12.612417 32 H 2.750738 3.857304 4.323177 3.978582 4.823993 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791175 4.181588 5.135331 35 H 4.588928 3.870991 4.121352 5.613339 5.026836 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571192 4.651743 4.315642 5.534681 5.600018 38 H 4.050796 2.940724 4.957543 5.114393 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109791 4.414799 5.398653 43 H 7.612517 8.387925 2.218439 8.951153 9.636122 44 H 5.844301 4.979467 7.978428 6.428706 5.631604 45 H 9.289290 9.603523 2.749890 10.658828 10.943139 46 H 7.369385 6.657682 2.675478 8.636587 8.025447 47 H 11.288149 11.233564 4.665551 12.659240 12.613422 48 H 9.790291 8.865471 4.638583 11.031537 10.203244 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116590 8.889542 0.000000 24 C 7.804306 2.546449 9.844817 0.000000 25 C 2.096058 7.722292 5.704808 7.931755 0.000000 26 C 8.866443 3.040589 11.151278 1.406466 9.065478 27 C 7.928725 3.785777 9.802044 1.406135 7.695598 28 C 9.885566 4.426587 12.256477 2.431518 9.867169 29 C 9.051151 4.970839 11.038165 2.431243 8.620531 30 C 9.976754 5.237713 12.213623 2.813532 9.671275 31 C 11.193330 6.646524 13.486263 4.245917 10.733943 32 H 4.986679 4.229907 4.847640 5.704626 6.082910 33 H 3.212807 3.871122 6.152573 4.633058 3.882066 34 H 2.658149 4.642354 5.125873 6.040113 4.151326 35 H 6.441963 4.883769 5.769505 4.927686 6.570755 36 H 6.205531 5.795620 4.359814 6.424047 6.645256 37 H 7.051432 4.633136 5.967353 5.385287 7.643518 38 H 3.709967 5.718069 5.167906 5.629195 3.182080 39 H 4.733812 7.337599 3.378697 7.476988 4.359050 40 H 5.075418 8.535150 2.164661 10.006483 6.379544 41 H 5.829382 9.484966 2.145790 9.896384 5.632464 42 H 1.080850 6.991691 5.196260 8.194218 3.154959 43 H 7.673282 1.079819 9.861364 2.953570 8.536808 44 H 3.140449 8.543306 6.307215 8.497091 1.081039 45 H 9.046891 2.744148 11.396698 2.166607 9.473563 46 H 7.308821 4.047835 8.896047 2.148702 6.968544 47 H 10.748556 5.087279 13.247581 3.414328 10.790003 48 H 9.353608 5.911641 11.188434 3.414062 8.691010 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733633 4.909791 6.823684 6.145397 7.008900 34 H 7.083201 6.476368 8.293748 7.780474 8.610061 35 H 6.262566 4.725534 7.206755 5.914070 7.064967 36 H 7.717626 6.398433 8.780444 7.641862 8.755379 37 H 6.541046 5.591898 7.645932 6.848160 7.787936 38 H 6.965588 5.254143 7.809374 6.323625 7.537071 39 H 8.870157 7.072745 9.756062 8.149014 9.442418 40 H 11.179346 10.263177 12.416465 11.595525 12.615824 41 H 11.280766 9.549396 12.217304 10.632506 11.929675 42 H 9.188334 8.482231 10.289088 9.661921 10.512508 43 H 2.932050 4.329678 4.271318 5.333233 5.317430 44 H 9.627895 8.110071 10.315994 8.910197 9.992702 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969285 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102766 2.483430 4.864427 4.903142 1.774367 38 H 8.700175 4.050710 2.602132 3.472969 3.491864 39 H 10.592183 4.314122 4.552821 4.598601 3.559432 40 H 13.975275 4.506073 6.160858 4.660336 6.484496 41 H 13.077555 5.801478 6.627302 6.136239 5.586593 42 H 11.776152 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722181 5.433227 5.936487 44 H 10.955828 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867874 5.948270 7.113275 6.724872 46 H 4.608234 5.582587 4.415876 5.965834 3.871685 47 H 2.679506 8.980835 7.715761 9.136430 8.224867 48 H 2.681522 8.061400 6.627418 8.296558 6.131070 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993427 6.183436 6.090261 4.956631 0.000000 41 H 4.535134 6.302392 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388226 4.703638 43 H 6.827653 5.588285 6.718538 8.400807 9.375078 44 H 7.335236 8.394377 3.709959 4.758052 7.205003 45 H 8.026163 6.748387 7.500508 9.376269 11.218921 46 H 5.569750 4.982406 4.337231 6.054040 9.507595 47 H 9.765329 8.558192 8.841835 10.813938 13.319398 48 H 7.888267 7.263600 6.398470 8.119459 11.935402 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531270 7.666847 0.000000 44 H 5.920341 4.170250 9.359246 0.000000 45 H 11.718161 9.246013 2.271323 10.118274 0.000000 46 H 8.531361 7.927015 4.798475 7.359566 4.300288 47 H 13.268180 11.104815 4.721838 11.245034 2.456555 48 H 10.575616 10.055105 6.354239 8.860035 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564945003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2261 2160. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000352 -0.000000714 -0.000000553 2 9 0.000000130 -0.000000845 -0.000000285 3 9 -0.000000055 -0.000000110 -0.000000140 4 8 -0.000000068 0.000000424 0.000000188 5 7 -0.000000086 -0.000000387 0.000000625 6 7 0.000000345 0.000000171 -0.000000528 7 7 -0.000000325 -0.000000091 0.000001245 8 7 -0.000000374 -0.000000354 0.000001399 9 7 -0.000000054 0.000001225 0.000000075 10 6 -0.000000117 -0.000000022 -0.000000053 11 6 0.000000036 -0.000000143 -0.000000557 12 6 -0.000000112 -0.000000344 0.000000376 13 6 -0.000000105 -0.000000120 0.000000006 14 6 0.000000114 0.000000241 -0.000000765 15 6 -0.000000105 -0.000000398 -0.000000267 16 6 0.000000266 -0.000000404 -0.000000248 17 6 0.000000077 0.000000281 0.000000209 18 6 0.000000228 -0.000000220 -0.000000097 19 6 0.000000150 -0.000000498 -0.000000057 20 6 0.000000088 0.000000350 -0.000000059 21 6 -0.000000033 -0.000000837 0.000001011 22 6 0.000000146 -0.000000563 -0.000000632 23 6 -0.000000036 -0.000000097 -0.000000093 24 6 0.000000011 0.000000141 -0.000000300 25 6 -0.000000238 -0.000000094 0.000001196 26 6 -0.000000087 -0.000000062 -0.000000314 27 6 0.000000001 0.000000548 0.000000009 28 6 0.000000070 0.000000220 -0.000000132 29 6 -0.000000206 0.000000864 -0.000000098 30 6 -0.000000079 0.000000684 -0.000000084 31 6 -0.000000057 0.000000994 0.000000016 32 1 0.000000165 -0.000000446 -0.000000586 33 1 -0.000000053 -0.000000418 0.000000376 34 1 0.000000053 -0.000000774 0.000000206 35 1 0.000000129 0.000000550 -0.000000683 36 1 0.000000180 0.000000315 -0.000000790 37 1 0.000000265 0.000000153 -0.000001097 38 1 -0.000000131 0.000000310 0.000000452 39 1 -0.000000144 0.000000595 0.000000126 40 1 0.000000097 -0.000000792 -0.000000248 41 1 -0.000000097 0.000000608 0.000000051 42 1 -0.000000127 -0.000001028 0.000000906 43 1 0.000000101 -0.000000795 -0.000000635 44 1 -0.000000406 0.000000195 0.000001591 45 1 0.000000156 -0.000000354 -0.000000496 46 1 -0.000000041 0.000000715 -0.000000093 47 1 0.000000090 0.000000121 -0.000000265 48 1 -0.000000112 0.000001206 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001591 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000053 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 DE= 2.00D-11 DEPred=-7.22D-12 R=-2.77D+00 Trust test=-2.77D+00 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.80161858D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00401 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.209388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801139 2.573673 2 9 0 -3.571806 -1.088424 1.762079 3 9 0 -7.055756 -1.114363 -1.388141 4 8 0 -0.881493 0.248938 -1.298834 5 7 0 -2.097696 2.061161 0.693420 6 7 0 1.545451 -1.031311 0.247034 7 7 0 -1.780923 2.763220 -0.430107 8 7 0 -3.429270 3.811265 0.714010 9 7 0 8.644191 1.043179 -1.642074 10 6 0 -1.567085 -0.226785 -0.158142 11 6 0 -0.895876 -1.588489 0.252278 12 6 0 -1.417774 0.807719 0.993745 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813845 -2.555120 -0.943447 15 6 0 0.473756 -1.417736 0.869468 16 6 0 -3.985247 -0.883650 0.479321 17 6 0 -3.549059 -0.283569 -1.777166 18 6 0 2.657254 -1.002419 1.071298 19 6 0 -5.327663 -1.107731 0.209045 20 6 0 -4.888880 -0.495682 -2.100923 21 6 0 -3.082337 2.703249 1.354387 22 6 0 2.414600 -1.387434 2.368540 23 6 0 -5.757330 -0.904323 -1.097016 24 6 0 3.950185 -0.573005 0.507604 25 6 0 -2.610171 3.797926 -0.369620 26 6 0 5.138500 -0.616859 1.258689 27 6 0 4.007932 -0.103686 -0.816639 28 6 0 6.344647 -0.202571 0.711584 29 6 0 5.210070 0.312458 -1.373776 30 6 0 6.390328 0.267282 -0.612923 31 6 0 7.633469 0.695274 -1.181389 32 1 0 -1.542249 -2.027664 1.017403 33 1 0 -0.355614 1.018415 1.134284 34 1 0 -1.835896 0.425664 1.924254 35 1 0 -0.157221 -2.147941 -1.712950 36 1 0 -1.803879 -2.721148 -1.375100 37 1 0 -0.415026 -3.519415 -0.617061 38 1 0 -1.049493 1.210153 -1.366288 39 1 0 -2.849505 0.027219 -2.543519 40 1 0 -6.008119 -1.427819 0.988366 41 1 0 -5.258939 -0.349830 -3.109119 42 1 0 -3.501921 2.336911 2.280660 43 1 0 3.102665 -1.446897 3.198625 44 1 0 -2.616102 4.564906 -1.131428 45 1 0 5.127393 -0.983447 2.279581 46 1 0 3.094373 -0.069909 -1.398020 47 1 0 7.254732 -0.242014 1.300103 48 1 0 5.242790 0.674111 -2.395790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782198 4.697070 0.000000 4 O 4.676225 4.288999 6.323613 0.000000 5 N 5.154889 3.637983 6.244934 2.955060 0.000000 6 N 2.575969 5.337128 8.755652 3.149413 4.799497 7 N 6.022560 4.779969 6.616445 2.808074 1.362183 8 N 7.241516 5.012557 6.467786 4.820050 2.199176 9 N 9.388878 12.859338 15.849536 9.564898 11.039880 10 C 3.913957 2.906643 5.694401 1.413340 2.498280 11 C 2.854687 3.112904 6.392174 2.404640 3.867677 12 C 3.742962 2.970783 6.415187 2.419866 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421447 2.827298 5.063364 15 C 1.768805 4.155932 7.866536 3.052218 4.329675 16 C 5.260095 1.363208 3.601203 3.752050 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267836 10.020177 4.439162 5.669027 19 C 6.559976 2.344210 2.353157 4.886991 4.550735 20 C 7.441397 4.124174 2.363510 4.154149 4.704944 21 C 6.039659 3.844812 6.154972 4.231659 1.348581 22 C 1.725638 6.024472 10.191902 5.195342 5.921120 23 C 7.526502 3.603447 1.347137 5.014432 5.039115 24 C 4.000753 7.643279 11.181129 5.223401 6.599259 25 C 7.163517 5.417130 6.703073 4.055500 2.099770 26 C 4.730118 8.737574 12.488118 6.597791 7.736527 27 C 4.997734 8.066717 11.124444 4.925782 6.651732 28 C 6.107511 10.011210 13.594521 7.514170 8.740594 29 C 6.318622 9.429602 12.348543 6.092355 7.793247 30 C 6.798875 10.330667 13.539094 7.304121 8.773317 31 C 8.227311 11.721935 14.801718 8.527461 10.003806 32 H 2.781434 2.357078 6.084367 3.314283 4.139080 33 H 3.353848 3.895740 7.470159 2.605515 2.077627 34 H 3.475205 2.309144 6.371074 3.366068 2.063576 35 H 4.395668 4.985759 6.983091 2.537930 5.222317 36 H 4.792828 3.953890 5.492189 3.110953 5.218773 37 H 3.807224 4.640612 7.104796 3.857835 5.974242 38 H 5.275999 4.629492 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339117 3.896140 40 H 6.953441 2.578651 2.616024 5.858762 5.248941 41 H 8.398245 5.207735 2.602850 4.774692 5.501420 42 H 5.941738 3.465073 6.164506 4.902964 2.137105 43 H 2.458085 6.836720 11.150898 6.243117 6.754723 44 H 8.099241 6.422297 7.213220 4.654511 3.141266 45 H 4.460954 8.715210 12.723932 7.101446 7.999216 46 H 4.925313 7.447251 10.203730 3.989864 5.989421 47 H 6.807331 10.869395 14.586902 8.555330 9.650937 48 H 7.140768 9.904116 12.468690 6.236259 8.083926 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958194 2.263724 0.000000 9 N 7.633109 10.635337 12.608802 0.000000 10 C 3.240264 3.009954 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404139 1.555421 13 C 4.692808 3.474082 4.457983 11.854984 1.542536 14 C 3.050494 5.429871 7.079440 10.143484 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357266 4.733543 12.950509 2.585602 17 C 5.532678 3.771445 4.794578 12.265963 2.559821 18 C 1.384324 6.010963 7.768204 6.884059 4.467457 19 C 6.873644 5.288870 5.296737 14.257130 3.879799 20 C 6.870255 4.803276 5.348280 13.628009 3.857593 21 C 6.048932 2.209455 1.325951 12.216630 3.628888 22 C 2.320137 6.531674 7.994671 7.797481 4.856444 23 C 7.426521 5.450455 5.562055 14.542822 4.347263 24 C 2.461847 6.697410 8.586080 5.409885 5.568066 25 C 6.400858 1.327376 1.358438 11.656261 4.163058 26 C 3.755692 7.883868 9.659795 4.843555 6.864724 27 C 2.838257 6.471429 8.542933 4.846807 5.615121 28 C 4.892331 8.724922 10.565999 3.518451 7.959429 29 C 4.226367 7.467980 9.551894 3.521239 6.906401 30 C 5.089077 8.545904 10.523548 2.596356 7.985696 31 C 6.487330 9.668071 11.648439 1.163970 9.303087 32 H 3.334678 5.010471 6.143777 10.966606 2.150741 33 H 2.933025 2.742840 4.174207 9.418347 2.165306 34 H 4.045905 3.318163 3.932662 11.087481 2.198709 35 H 2.826215 5.329315 7.218627 9.362325 2.845344 36 H 4.087161 5.565235 7.048312 11.108718 2.785482 37 H 3.283411 6.432117 8.037182 10.194966 3.518417 38 H 3.789552 1.955362 4.093502 9.699043 1.947386 39 H 5.312561 3.618574 5.026592 11.573669 2.720136 40 H 7.600211 6.119319 5.845831 15.090236 4.741281 41 H 7.617604 5.381893 5.939588 14.049544 4.727916 42 H 6.399728 3.239110 2.152532 12.829248 4.032851 43 H 3.362962 7.398798 8.745728 7.767969 5.879041 44 H 7.108891 2.106050 2.152872 11.809212 5.000803 45 H 4.118719 8.312927 9.932610 5.643975 7.164570 46 H 2.455536 5.721188 7.879220 5.665598 4.826085 47 H 5.858996 9.678229 11.442048 3.498389 8.941541 48 H 4.854205 7.586886 9.732277 3.503402 7.224478 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856925 4.507790 17 C 3.586201 3.662135 1.400478 3.651907 4.947125 18 C 3.693102 4.459649 5.944433 4.303325 2.231790 19 C 4.457997 4.424018 2.457947 4.878292 5.847113 20 C 4.761918 4.829534 2.447150 4.710302 6.199296 21 C 4.941080 2.548306 3.663141 6.170618 5.464746 22 C 3.934240 4.625565 6.236000 4.770284 2.452552 23 C 5.091406 5.112154 2.804804 5.214093 6.554166 24 C 4.957893 5.563966 7.076571 5.360066 3.595841 25 C 5.686741 3.495985 4.290462 6.627009 6.184583 26 C 6.194402 6.714488 8.378530 6.636013 4.748971 27 C 5.233980 5.791928 7.081812 5.410650 4.130385 28 C 7.386264 7.832974 9.479931 7.714766 5.997409 29 C 6.598501 7.055406 8.351324 6.685487 5.518911 30 C 7.568435 7.989988 9.476288 7.744372 6.327921 31 C 8.945428 9.309611 10.775919 9.054214 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158977 2.587047 34 H 2.781359 1.089329 2.839846 4.260677 3.137704 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771564 39 H 3.774077 3.895031 2.132920 3.656859 4.977995 40 H 5.167463 5.105774 3.433306 5.655369 6.482974 41 H 5.645315 5.738288 3.432396 5.414083 7.059275 42 H 5.129773 2.887603 3.960047 6.446130 5.647552 43 H 4.968837 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093918 7.346988 7.024444 45 H 6.384027 6.906581 8.651710 6.939479 4.881942 46 H 4.577297 5.181722 6.231797 4.653716 3.718302 47 H 8.327264 8.741176 10.466017 8.688262 6.895607 48 H 7.057963 7.474618 8.593887 7.015701 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352646 6.837764 4.569121 5.043404 22 C 6.691861 7.346470 1.374756 8.042655 8.608841 23 C 2.371823 2.392573 8.690020 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216260 25 C 4.952645 4.418291 7.270855 5.637826 5.159940 26 C 9.160860 9.208755 2.518005 10.530113 10.575917 27 C 8.135033 7.619913 2.489249 9.445288 8.997572 28 C 10.354928 10.202247 3.790253 11.718135 11.583964 29 C 9.456136 8.788646 3.771492 10.750167 10.157294 30 C 10.496199 10.022490 4.287724 11.826986 11.402490 31 C 11.842530 11.241086 5.720094 13.159600 12.612420 32 H 2.750735 3.857301 4.323177 3.978578 4.823989 33 H 4.149827 4.513290 3.628376 5.486150 5.771443 34 H 2.902042 4.139861 4.791175 4.181589 5.135332 35 H 4.588928 3.870990 4.121351 5.613339 5.026835 36 H 3.402006 3.024748 5.370346 4.186847 3.872563 37 H 4.571191 4.651742 4.315639 5.534679 5.600016 38 H 4.050795 2.940724 4.957548 5.114392 4.265027 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721619 4.830641 7.109791 4.414803 5.398658 43 H 7.612514 8.387923 2.218438 8.951149 9.636120 44 H 5.844300 4.979468 7.978433 6.428706 5.631606 45 H 9.289301 9.603532 2.749889 10.658835 10.943146 46 H 7.369370 6.657671 2.675478 8.636575 8.025439 47 H 11.288158 11.233575 4.665551 12.659247 12.613430 48 H 9.790279 8.865464 4.638582 11.031528 10.203239 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116595 8.889540 0.000000 24 C 7.804309 2.546449 9.844818 0.000000 25 C 2.096058 7.722293 5.704810 7.931761 0.000000 26 C 8.866478 3.040589 11.151282 1.406465 9.065518 27 C 7.928691 3.785774 9.802039 1.406135 7.695563 28 C 9.885596 4.426587 12.256482 2.431518 9.867206 29 C 9.051119 4.970836 11.038162 2.431243 8.620498 30 C 9.976754 5.237711 12.213624 2.813531 9.671278 31 C 11.193329 6.646522 13.486265 4.245917 10.733945 32 H 4.986678 4.229908 4.847636 5.704626 6.082909 33 H 3.212806 3.871122 6.152574 4.633060 3.882066 34 H 2.658149 4.642352 5.125874 6.040113 4.151326 35 H 6.441963 4.883769 5.769504 4.927684 6.570755 36 H 6.205533 5.795620 4.359812 6.424045 6.645256 37 H 7.051432 4.633136 5.967351 5.385283 7.643518 38 H 3.709967 5.718072 5.167906 5.629201 3.182079 39 H 4.733816 7.337600 3.378697 7.476991 4.359053 40 H 5.075420 8.535146 2.164661 10.006481 6.379544 41 H 5.829388 9.484965 2.145790 9.896385 5.632468 42 H 1.080850 6.991687 5.196265 8.194219 3.154959 43 H 7.673276 1.079819 9.861361 2.953569 8.536805 44 H 3.140449 8.543307 6.307216 8.497098 1.081040 45 H 9.046953 2.744151 11.396704 2.166607 9.473631 46 H 7.308754 4.047832 8.896039 2.148702 6.968470 47 H 10.748605 5.087280 13.247588 3.414328 10.790060 48 H 9.353553 5.911638 11.188428 3.414062 8.690948 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832349 6.153853 8.101088 7.535763 8.417275 33 H 5.733663 4.909760 6.823707 6.145370 7.008899 34 H 7.083222 6.476344 8.293765 7.780453 8.610059 35 H 6.262549 4.725553 7.206742 5.914086 7.064967 36 H 7.717610 6.398448 8.780431 7.641875 8.755379 37 H 6.541018 5.591922 7.645910 6.848180 7.787935 38 H 6.965611 5.254125 7.809395 6.323610 7.537075 39 H 8.870166 7.072742 9.756071 8.149012 9.442422 40 H 11.179349 10.263170 12.416468 11.595518 12.615823 41 H 11.280770 9.549394 12.217310 10.632506 11.929678 42 H 9.188365 8.482197 10.289114 9.661889 10.512506 43 H 2.932053 4.329673 4.271319 5.333229 5.317427 44 H 9.627938 8.110035 10.316034 8.910163 9.992707 45 H 1.084772 3.407896 2.133094 3.877270 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411409 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324194 3.271140 0.000000 34 H 9.969282 2.632000 1.779506 0.000000 35 H 8.310312 3.063919 4.262852 4.761370 0.000000 36 H 10.038576 2.504685 4.730625 4.559517 1.776005 37 H 9.102766 2.483430 4.864426 4.903142 1.774367 38 H 8.700179 4.050710 2.602132 3.472970 3.491865 39 H 10.592187 4.314120 4.552822 4.598603 3.559432 40 H 13.975274 4.506069 6.160858 4.660336 6.484496 41 H 13.077559 5.801473 6.627303 6.136241 5.586592 42 H 11.776148 4.948297 3.598869 2.560377 6.873851 43 H 6.655944 5.164324 4.722177 5.433221 5.936488 44 H 10.955832 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867867 5.948321 7.113314 6.724842 46 H 4.608234 5.582592 4.415815 5.965790 3.871726 47 H 2.679506 8.980831 7.715798 9.136458 8.224846 48 H 2.681522 8.061404 6.627375 8.296523 6.131099 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164184 4.713442 2.454638 0.000000 40 H 4.993426 6.183434 6.090260 4.956631 0.000000 41 H 4.535130 6.302389 4.815645 2.503486 4.302640 42 H 6.467758 7.226497 4.536983 5.388230 4.703642 43 H 6.827654 5.588286 6.718539 8.400807 9.375074 44 H 7.335235 8.394377 3.709958 4.758054 7.205003 45 H 8.026135 6.748339 7.500544 9.376280 11.218928 46 H 5.569782 4.982456 4.337187 6.054030 9.507582 47 H 9.765309 8.558157 8.841865 10.813950 13.319404 48 H 7.888292 7.263637 6.398441 8.119454 11.935392 41 42 43 44 45 41 H 0.000000 42 H 6.273388 0.000000 43 H 10.531268 7.666839 0.000000 44 H 5.920344 4.170250 9.359243 0.000000 45 H 11.718167 9.246071 2.271332 10.118345 0.000000 46 H 8.531356 7.926952 4.798469 7.359491 4.300287 47 H 13.268188 11.104861 4.721841 11.245096 2.456557 48 H 10.575613 10.055052 6.354233 8.859970 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566479353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1942. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 370 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1942. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1350 330. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000063 -0.000000856 -0.000000612 2 9 0.000000111 -0.000000864 -0.000000122 3 9 0.000000123 -0.000000071 -0.000000102 4 8 -0.000000079 0.000000280 0.000000082 5 7 -0.000000230 -0.000000336 0.000000894 6 7 -0.000000254 -0.000000112 -0.000000174 7 7 -0.000000162 0.000000064 0.000000764 8 7 -0.000000219 -0.000000623 0.000001373 9 7 -0.000000306 0.000001149 0.000000190 10 6 0.000000143 -0.000000126 0.000000096 11 6 0.000000201 -0.000000146 -0.000000336 12 6 0.000000041 -0.000000498 0.000000292 13 6 0.000000130 -0.000000040 -0.000000126 14 6 0.000000225 0.000000237 -0.000000807 15 6 0.000000408 -0.000000084 -0.000000654 16 6 -0.000000116 -0.000000518 -0.000000035 17 6 -0.000000154 0.000000332 -0.000000096 18 6 -0.000000039 -0.000000056 -0.000000654 19 6 0.000000000 -0.000000464 -0.000000278 20 6 -0.000000158 0.000000263 0.000000098 21 6 -0.000000258 -0.000000610 0.000001004 22 6 0.000000163 -0.000000639 -0.000000333 23 6 0.000000126 -0.000000068 -0.000000100 24 6 0.000000118 0.000000134 -0.000000246 25 6 -0.000000342 -0.000000060 0.000001475 26 6 0.000000243 0.000000040 -0.000000356 27 6 -0.000000075 0.000000593 -0.000000261 28 6 -0.000000046 0.000000252 -0.000000235 29 6 -0.000000000 0.000000831 0.000000029 30 6 -0.000000076 0.000000675 -0.000000019 31 6 0.000000100 0.000001028 -0.000000066 32 1 0.000000214 -0.000000459 -0.000000578 33 1 -0.000000055 -0.000000385 0.000000374 34 1 -0.000000015 -0.000000767 0.000000234 35 1 0.000000078 0.000000544 -0.000000641 36 1 0.000000143 0.000000304 -0.000000816 37 1 0.000000220 0.000000185 -0.000001112 38 1 -0.000000147 0.000000415 0.000000466 39 1 -0.000000021 0.000000629 0.000000129 40 1 0.000000170 -0.000000781 -0.000000261 41 1 -0.000000057 0.000000608 0.000000105 42 1 -0.000000123 -0.000000982 0.000000889 43 1 0.000000322 -0.000000821 -0.000000418 44 1 -0.000000386 0.000000149 0.000001607 45 1 0.000000122 -0.000000344 -0.000000383 46 1 -0.000000044 0.000000674 -0.000000078 47 1 0.000000035 0.000000151 -0.000000270 48 1 -0.000000136 0.000001176 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001607 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000058 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= -3.18D-12 DEPred=-1.21D-11 R= 2.63D-01 Trust test= 2.63D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.26111022D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 0.00000 0.00000 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0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.396713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801160 2.573664 2 9 0 -3.571810 -1.088434 1.762075 3 9 0 -7.055757 -1.114346 -1.388148 4 8 0 -0.881492 0.248940 -1.298830 5 7 0 -2.097694 2.061157 0.693431 6 7 0 1.545449 -1.031313 0.247031 7 7 0 -1.780917 2.763221 -0.430091 8 7 0 -3.429266 3.811262 0.714028 9 7 0 8.644188 1.043179 -1.642080 10 6 0 -1.567085 -0.226787 -0.158140 11 6 0 -0.895876 -1.588493 0.252274 12 6 0 -1.417774 0.807712 0.993752 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813847 -2.555119 -0.943455 15 6 0 0.473756 -1.417743 0.869463 16 6 0 -3.985250 -0.883652 0.479317 17 6 0 -3.549057 -0.283558 -1.777165 18 6 0 2.657254 -1.002423 1.071295 19 6 0 -5.327666 -1.107728 0.209039 20 6 0 -4.888879 -0.495665 -2.100925 21 6 0 -3.082336 2.703241 1.354399 22 6 0 2.414602 -1.387450 2.368534 23 6 0 -5.757331 -0.904311 -1.097021 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610165 3.797927 -0.369600 26 6 0 5.138488 -0.616797 1.258707 27 6 0 4.007941 -0.103744 -0.816662 28 6 0 6.344635 -0.202509 0.711601 29 6 0 5.210079 0.312400 -1.373799 30 6 0 6.390326 0.267282 -0.612928 31 6 0 7.633467 0.695274 -1.181394 32 1 0 -1.542248 -2.027671 1.017399 33 1 0 -0.355614 1.018406 1.134293 34 1 0 -1.835898 0.425653 1.924258 35 1 0 -0.157224 -2.147937 -1.712957 36 1 0 -1.803882 -2.721144 -1.375109 37 1 0 -0.415029 -3.519416 -0.617074 38 1 0 -1.049489 1.210157 -1.366278 39 1 0 -2.849501 0.027234 -2.543515 40 1 0 -6.008123 -1.427818 0.988357 41 1 0 -5.258936 -0.349806 -3.109120 42 1 0 -3.501923 2.336900 2.280670 43 1 0 3.102669 -1.446924 3.198616 44 1 0 -2.616092 4.564912 -1.131404 45 1 0 5.127373 -0.983331 2.279618 46 1 0 3.094390 -0.070011 -1.398058 47 1 0 7.254711 -0.241904 1.300137 48 1 0 5.242807 0.674007 -2.395829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456578 0.000000 3 F 8.782204 4.697069 0.000000 4 O 4.676225 4.289000 6.323612 0.000000 5 N 5.154894 3.637986 6.244932 2.955061 0.000000 6 N 2.575968 5.337131 8.755653 3.149410 4.799493 7 N 6.022563 4.779973 6.616444 2.808075 1.362184 8 N 7.241522 5.012558 6.467781 4.820050 2.199176 9 N 9.388879 12.859342 15.849532 9.564896 11.039879 10 C 3.913959 2.906645 5.694401 1.413340 2.498281 11 C 2.854686 3.112906 6.392177 2.404639 3.867677 12 C 3.742967 2.970785 6.415186 2.419867 1.457261 13 C 5.059765 2.382020 4.151933 2.432295 2.947911 14 C 3.923026 4.132484 6.421450 2.827298 5.063364 15 C 1.768805 4.155937 7.866539 3.052217 4.329675 16 C 5.260100 1.363208 3.601203 3.752050 3.504370 17 C 6.303255 3.629678 3.624704 2.761931 3.702430 18 C 2.554503 6.267840 10.020178 4.439159 5.669024 19 C 6.559982 2.344210 2.353157 4.886990 4.550734 20 C 7.441400 4.124174 2.363510 4.154147 4.704942 21 C 6.039666 3.844813 6.154967 4.231659 1.348581 22 C 1.725638 6.024478 10.191906 5.195341 5.921121 23 C 7.526506 3.603447 1.347137 5.014431 5.039113 24 C 4.000754 7.643283 11.181129 5.223398 6.599255 25 C 7.163521 5.417133 6.703071 4.055501 2.099770 26 C 4.730119 8.737570 12.488115 6.597777 7.736492 27 C 4.997736 8.066730 11.124447 4.925792 6.651763 28 C 6.107512 10.011206 13.594517 7.514157 8.740562 29 C 6.318624 9.429614 12.348544 6.092363 7.793275 30 C 6.798877 10.330671 13.539092 7.304118 8.773314 31 C 8.227313 11.721940 14.801715 8.527458 10.003804 32 H 2.781432 2.357081 6.084373 3.314283 4.139080 33 H 3.353852 3.895742 7.470158 2.605517 2.077627 34 H 3.475212 2.309146 6.371072 3.366068 2.063575 35 H 4.395665 4.985759 6.983092 2.537929 5.222317 36 H 4.792826 3.953889 5.492191 3.110952 5.218773 37 H 3.807220 4.640613 7.104800 3.857834 5.974243 38 H 5.275999 4.629495 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339114 3.896136 40 H 6.953448 2.578651 2.616024 5.858762 5.248941 41 H 8.398248 5.207735 2.602850 4.774690 5.501417 42 H 5.941747 3.465074 6.164500 4.902964 2.137105 43 H 2.458085 6.836727 11.150903 6.243118 6.754729 44 H 8.099244 6.422300 7.213218 4.654512 3.141266 45 H 4.460954 8.715199 12.723927 7.101426 7.999156 46 H 4.925316 7.447272 10.203735 3.989889 5.989486 47 H 6.807331 10.869387 14.586895 8.555312 9.650889 48 H 7.140770 9.904133 12.468693 6.236275 8.083976 6 7 8 9 10 6 N 0.000000 7 N 5.091336 0.000000 8 N 6.958190 2.263725 0.000000 9 N 7.633109 10.635332 12.608799 0.000000 10 C 3.240261 3.009955 4.531471 10.396393 0.000000 11 C 2.504106 4.492921 5.982360 10.076066 1.572642 12 C 3.566552 2.446062 3.625694 10.404140 1.555421 13 C 4.692806 3.474084 4.457982 11.854982 1.542537 14 C 3.050495 5.429872 7.079439 10.143483 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357269 4.733542 12.950510 2.585603 17 C 5.532676 3.771444 4.794574 12.265958 2.559821 18 C 1.384325 6.010957 7.768200 6.884060 4.467456 19 C 6.873645 5.288871 5.296734 14.257130 3.879800 20 C 6.870254 4.803275 5.348275 13.628004 3.857593 21 C 6.048930 2.209455 1.325951 12.216630 3.628887 22 C 2.320137 6.531673 7.994672 7.797482 4.856444 23 C 7.426521 5.450455 5.562051 14.542818 4.347263 24 C 2.461847 6.697401 8.586074 5.409885 5.568063 25 C 6.400853 1.327376 1.358438 11.656256 4.163059 26 C 3.755694 7.883827 9.659751 4.843555 6.864712 27 C 2.838255 6.471461 8.542969 4.846807 5.615132 28 C 4.892333 8.724885 10.565959 3.518451 7.959419 29 C 4.226365 7.468008 9.551928 3.521239 6.906410 30 C 5.089078 8.545897 10.523544 2.596356 7.985695 31 C 6.487331 9.668066 11.648436 1.163970 9.303086 32 H 3.334677 5.010473 6.143778 10.966606 2.150742 33 H 2.933023 2.742839 4.174207 9.418349 2.165306 34 H 4.045905 3.318163 3.932661 11.087484 2.198708 35 H 2.826216 5.329315 7.218626 9.362323 2.845344 36 H 4.087162 5.565236 7.048311 11.108716 2.785481 37 H 3.283415 6.432118 8.037182 10.194966 3.518417 38 H 3.789546 1.955363 4.093502 9.699037 1.947386 39 H 5.312557 3.618572 5.026587 11.573661 2.720135 40 H 7.600213 6.119320 5.845829 15.090237 4.741282 41 H 7.617603 5.381891 5.939582 14.049537 4.727916 42 H 6.399727 3.239110 2.152531 12.829252 4.032850 43 H 3.362963 7.398801 8.745735 7.767972 5.879043 44 H 7.108885 2.106050 2.152872 11.809204 5.000804 45 H 4.118724 8.312861 9.932536 5.643975 7.164551 46 H 2.455532 5.721258 7.879294 5.665598 4.826109 47 H 5.858999 9.678173 11.441986 3.498389 8.941526 48 H 4.854202 7.586939 9.732339 3.503402 7.224494 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176882 3.117256 1.397962 3.856926 4.507793 17 C 3.586202 3.662133 1.400478 3.651908 4.947125 18 C 3.693102 4.459647 5.944433 4.303327 2.231790 19 C 4.458000 4.424019 2.457947 4.878293 5.847116 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625566 6.236002 4.770283 2.452552 23 C 5.091409 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563963 7.076570 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714462 8.378521 6.636031 4.748973 27 C 5.233978 5.791953 7.081819 5.410633 4.130384 28 C 7.386266 7.832952 9.479922 7.714781 5.997410 29 C 6.598499 7.055427 8.351330 6.685472 5.518910 30 C 7.568436 7.989988 9.476287 7.744373 6.327922 31 C 8.945428 9.309611 10.775918 9.054213 7.741596 32 H 1.093659 2.838212 2.639254 2.157248 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756848 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771561 39 H 3.774077 3.895029 2.132919 3.656860 4.977994 40 H 5.167466 5.105775 3.433306 5.655370 6.482978 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647554 43 H 4.968836 5.511734 7.240147 5.807232 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384033 6.906535 8.651696 6.939511 4.881946 46 H 4.577292 5.181773 6.231813 4.653680 3.718300 47 H 8.327268 8.741141 10.466005 8.688285 6.895609 48 H 7.057959 7.474655 8.593898 7.015675 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032031 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800898 4.352642 6.837762 4.569119 5.043398 22 C 6.691864 7.346471 1.374757 8.042659 8.608843 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844906 1.474388 9.298041 9.216258 25 C 4.952646 4.418289 7.270849 5.637827 5.159938 26 C 9.160854 9.208747 2.518006 10.530109 10.575911 27 C 8.135042 7.619916 2.489249 9.445295 8.997573 28 C 10.354923 10.202239 3.790253 11.718131 11.583957 29 C 9.456143 8.788648 3.771493 10.750172 10.157294 30 C 10.496200 10.022486 4.287725 11.826987 11.402486 31 C 11.842531 11.241081 5.720094 13.159601 12.612415 32 H 2.750739 3.857305 4.323177 3.978583 4.823994 33 H 4.149828 4.513290 3.628373 5.486150 5.771442 34 H 2.902042 4.139859 4.791175 4.181588 5.135331 35 H 4.588928 3.870990 4.121352 5.613339 5.026836 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571192 4.651744 4.315642 5.534681 5.600019 38 H 4.050796 2.940724 4.957541 5.114393 4.265026 39 H 3.355168 1.083172 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415448 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721616 4.830636 7.109791 4.414799 5.398652 43 H 7.612519 8.387925 2.218439 8.951155 9.636123 44 H 5.844302 4.979467 7.978426 6.428706 5.631605 45 H 9.289290 9.603521 2.749891 10.658828 10.943138 46 H 7.369386 6.657681 2.675478 8.636587 8.025446 47 H 11.288148 11.233563 4.665551 12.659240 12.613421 48 H 9.790291 8.865470 4.638583 11.031537 10.203242 21 22 23 24 25 21 C 0.000000 22 C 6.926655 0.000000 23 C 5.116590 8.889543 0.000000 24 C 7.804305 2.546450 9.844817 0.000000 25 C 2.096058 7.722292 5.704809 7.931752 0.000000 26 C 8.866440 3.040589 11.151278 1.406466 9.065473 27 C 7.928726 3.785777 9.802043 1.406135 7.695598 28 C 9.885563 4.426587 12.256477 2.431518 9.867164 29 C 9.051151 4.970839 11.038164 2.431243 8.620529 30 C 9.976753 5.237713 12.213622 2.813532 9.671272 31 C 11.193329 6.646524 13.486262 4.245917 10.733939 32 H 4.986679 4.229907 4.847642 5.704626 6.082911 33 H 3.212807 3.871122 6.152573 4.633057 3.882065 34 H 2.658148 4.642356 5.125873 6.040113 4.151326 35 H 6.441962 4.883769 5.769505 4.927686 6.570755 36 H 6.205531 5.795620 4.359814 6.424047 6.645256 37 H 7.051432 4.633136 5.967354 5.385288 7.643518 38 H 3.709967 5.718068 5.167906 5.629193 3.182080 39 H 4.733811 7.337598 3.378697 7.476986 4.359050 40 H 5.075418 8.535152 2.164662 10.006483 6.379545 41 H 5.829382 9.484966 2.145790 9.896382 5.632464 42 H 1.080850 6.991693 5.196259 8.194218 3.154959 43 H 7.673284 1.079819 9.861365 2.953571 8.536809 44 H 3.140449 8.543305 6.307215 8.497088 1.081039 45 H 9.046887 2.744148 11.396698 2.166607 9.473557 46 H 7.308823 4.047836 8.896047 2.148702 6.968545 47 H 10.748551 5.087279 13.247580 3.414328 10.789997 48 H 9.353609 5.911642 11.188433 3.414062 8.691010 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733631 4.909792 6.823682 6.145397 7.008899 34 H 7.083200 6.476369 8.293747 7.780475 8.610061 35 H 6.262567 4.725533 7.206756 5.914070 7.064967 36 H 7.717627 6.398432 8.780445 7.641861 8.755379 37 H 6.541048 5.591897 7.645934 6.848160 7.787937 38 H 6.965584 5.254142 7.809371 6.323623 7.537068 39 H 8.870155 7.072743 9.756060 8.149012 9.442415 40 H 11.179347 10.263177 12.416465 11.595525 12.615824 41 H 11.280764 9.549394 12.217302 10.632504 11.929673 42 H 9.188331 8.482232 10.289085 9.661921 10.512508 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627890 8.110069 10.315988 8.910195 9.992698 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271139 0.000000 34 H 9.969285 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102767 2.483430 4.864427 4.903142 1.774367 38 H 8.700173 4.050711 2.602132 3.472969 3.491864 39 H 10.592180 4.314122 4.552820 4.598601 3.559431 40 H 13.975276 4.506074 6.160858 4.660336 6.484496 41 H 13.077553 5.801479 6.627302 6.136239 5.586593 42 H 11.776151 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722182 5.433229 5.936486 44 H 10.955823 7.016598 4.777118 5.203772 7.172627 45 H 4.590951 6.867874 5.948266 7.113273 6.724874 46 H 4.608234 5.582587 4.415878 5.965836 3.871683 47 H 2.679506 8.980835 7.715758 9.136428 8.224869 48 H 2.681522 8.061399 6.627419 8.296559 6.131069 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454636 0.000000 40 H 4.993426 6.183437 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815644 2.503487 4.302640 42 H 6.467756 7.226497 4.536983 5.388225 4.703638 43 H 6.827652 5.588284 6.718538 8.400806 9.375081 44 H 7.335237 8.394378 3.709959 4.758052 7.205004 45 H 8.026165 6.748391 7.500505 9.376267 11.218922 46 H 5.569749 4.982404 4.337231 6.054038 9.507595 47 H 9.765330 8.558195 8.841831 10.813935 13.319398 48 H 7.888266 7.263599 6.398470 8.119457 11.935402 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531270 7.666850 0.000000 44 H 5.920341 4.170250 9.359246 0.000000 45 H 11.718160 9.246009 2.271322 10.118267 0.000000 46 H 8.531359 7.927017 4.798476 7.359567 4.300288 47 H 13.268178 11.104812 4.721838 11.245027 2.456555 48 H 10.575613 10.055106 6.354240 8.860035 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564617810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2464. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3078 1966. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000292 -0.000000736 -0.000000540 2 9 0.000000168 -0.000000836 -0.000000321 3 9 -0.000000006 -0.000000104 -0.000000129 4 8 -0.000000036 0.000000428 0.000000176 5 7 -0.000000035 -0.000000511 0.000000655 6 7 0.000000423 0.000000185 -0.000000443 7 7 -0.000000259 0.000000001 0.000001102 8 7 -0.000000269 -0.000000426 0.000001339 9 7 0.000000058 0.000001263 0.000000024 10 6 -0.000000073 -0.000000019 -0.000000114 11 6 0.000000071 -0.000000148 -0.000000550 12 6 -0.000000086 -0.000000427 0.000000391 13 6 -0.000000072 -0.000000107 0.000000119 14 6 0.000000099 0.000000245 -0.000000746 15 6 -0.000000126 -0.000000397 -0.000000280 16 6 0.000000212 -0.000000437 -0.000000171 17 6 0.000000024 0.000000285 0.000000097 18 6 0.000000266 -0.000000222 -0.000000191 19 6 0.000000161 -0.000000489 -0.000000096 20 6 0.000000069 0.000000347 -0.000000051 21 6 -0.000000197 -0.000000604 0.000001020 22 6 0.000000203 -0.000000514 -0.000000692 23 6 -0.000000087 -0.000000103 -0.000000085 24 6 -0.000000050 0.000000142 -0.000000325 25 6 -0.000000358 -0.000000094 0.000001318 26 6 -0.000000130 -0.000000072 -0.000000314 27 6 0.000000050 0.000000545 0.000000058 28 6 0.000000130 0.000000260 -0.000000205 29 6 -0.000000181 0.000000859 -0.000000070 30 6 -0.000000056 0.000000702 -0.000000137 31 6 -0.000000306 0.000000910 0.000000134 32 1 0.000000119 -0.000000441 -0.000000590 33 1 -0.000000052 -0.000000407 0.000000370 34 1 0.000000031 -0.000000782 0.000000235 35 1 0.000000134 0.000000551 -0.000000687 36 1 0.000000167 0.000000311 -0.000000796 37 1 0.000000267 0.000000154 -0.000001097 38 1 -0.000000139 0.000000323 0.000000465 39 1 -0.000000139 0.000000592 0.000000119 40 1 0.000000103 -0.000000788 -0.000000251 41 1 -0.000000083 0.000000611 0.000000053 42 1 -0.000000111 -0.000001065 0.000000916 43 1 0.000000100 -0.000000797 -0.000000618 44 1 -0.000000388 0.000000152 0.000001612 45 1 0.000000157 -0.000000350 -0.000000486 46 1 -0.000000022 0.000000706 -0.000000086 47 1 0.000000073 0.000000125 -0.000000256 48 1 -0.000000115 0.000001182 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001612 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000053 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= -3.27D-11 DEPred=-1.40D-11 R= 2.34D+00 Trust test= 2.34D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.52254500D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.869032D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801146 2.573668 2 9 0 -3.571804 -1.088427 1.762078 3 9 0 -7.055758 -1.114359 -1.388138 4 8 0 -0.881494 0.248940 -1.298836 5 7 0 -2.097695 2.061160 0.693422 6 7 0 1.545451 -1.031312 0.247032 7 7 0 -1.780922 2.763221 -0.430103 8 7 0 -3.429269 3.811264 0.714016 9 7 0 8.644191 1.043179 -1.642072 10 6 0 -1.567085 -0.226785 -0.158143 11 6 0 -0.895876 -1.588490 0.252274 12 6 0 -1.417773 0.807717 0.993745 13 6 0 -3.056457 -0.467854 -0.479199 14 6 0 -0.813845 -2.555119 -0.943452 15 6 0 0.473756 -1.417738 0.869465 16 6 0 -3.985247 -0.883651 0.479320 17 6 0 -3.549060 -0.283565 -1.777165 18 6 0 2.657254 -1.002421 1.071297 19 6 0 -5.327663 -1.107731 0.209046 20 6 0 -4.888882 -0.495677 -2.100922 21 6 0 -3.082335 2.703246 1.354391 22 6 0 2.414600 -1.387440 2.368538 23 6 0 -5.757332 -0.904320 -1.097014 24 6 0 3.950185 -0.573005 0.507603 25 6 0 -2.610171 3.797926 -0.369614 26 6 0 5.138495 -0.616838 1.258697 27 6 0 4.007936 -0.103707 -0.816647 28 6 0 6.344643 -0.202550 0.711592 29 6 0 5.210074 0.312438 -1.373783 30 6 0 6.390328 0.267282 -0.612923 31 6 0 7.633469 0.695274 -1.181388 32 1 0 -1.542249 -2.027666 1.017399 33 1 0 -0.355613 1.018413 1.134284 34 1 0 -1.835895 0.425661 1.924254 35 1 0 -0.157222 -2.147939 -1.712955 36 1 0 -1.803880 -2.721146 -1.375106 37 1 0 -0.415027 -3.519415 -0.617068 38 1 0 -1.049493 1.210156 -1.366287 39 1 0 -2.849507 0.027224 -2.543518 40 1 0 -6.008118 -1.427819 0.988367 41 1 0 -5.258942 -0.349822 -3.109116 42 1 0 -3.501919 2.336907 2.280664 43 1 0 3.102665 -1.446907 3.198621 44 1 0 -2.616101 4.564908 -1.131421 45 1 0 5.127385 -0.983407 2.279595 46 1 0 3.094381 -0.069945 -1.398033 47 1 0 7.254724 -0.241976 1.300117 48 1 0 5.242798 0.674074 -2.395802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456568 0.000000 3 F 8.782197 4.697070 0.000000 4 O 4.676226 4.288999 6.323614 0.000000 5 N 5.154890 3.637983 6.244933 2.955060 0.000000 6 N 2.575969 5.337126 8.755653 3.149414 4.799496 7 N 6.022561 4.779969 6.616444 2.808074 1.362183 8 N 7.241517 5.012557 6.467784 4.820050 2.199176 9 N 9.388878 12.859336 15.849538 9.564900 11.039880 10 C 3.913958 2.906643 5.694401 1.413340 2.498280 11 C 2.854687 3.112903 6.392175 2.404640 3.867677 12 C 3.742963 2.970782 6.415186 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432296 2.947910 14 C 3.923028 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155931 7.866536 3.052219 4.329675 16 C 5.260093 1.363207 3.601203 3.752051 3.504369 17 C 6.303253 3.629678 3.624705 2.761933 3.702432 18 C 2.554503 6.267834 10.020177 4.439163 5.669026 19 C 6.559974 2.344210 2.353157 4.886991 4.550734 20 C 7.441396 4.124174 2.363510 4.154149 4.704943 21 C 6.039660 3.844812 6.154970 4.231659 1.348581 22 C 1.725638 6.024469 10.191901 5.195344 5.921120 23 C 7.526500 3.603447 1.347137 5.014433 5.039114 24 C 4.000753 7.643277 11.181130 5.223402 6.599258 25 C 7.163518 5.417130 6.703072 4.055500 2.099770 26 C 4.730118 8.737568 12.488117 6.597788 7.736515 27 C 4.997735 8.066719 11.124447 4.925788 6.651743 28 C 6.107511 10.011205 13.594521 7.514167 8.740583 29 C 6.318622 9.429604 12.348546 6.092360 7.793258 30 C 6.798875 10.330665 13.539095 7.304122 8.773316 31 C 8.227312 11.721934 14.801720 8.527462 10.003806 32 H 2.781433 2.357076 6.084366 3.314283 4.139079 33 H 3.353850 3.895739 7.470158 2.605515 2.077627 34 H 3.475205 2.309144 6.371072 3.366068 2.063576 35 H 4.395667 4.985758 6.983093 2.537930 5.222317 36 H 4.792827 3.953890 5.492190 3.110952 5.218773 37 H 3.807223 4.640611 7.104797 3.857835 5.974242 38 H 5.276000 4.629493 6.440424 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339117 3.896139 40 H 6.953438 2.578652 2.616024 5.858762 5.248940 41 H 8.398245 5.207735 2.602850 4.774692 5.501419 42 H 5.941739 3.465073 6.164504 4.902964 2.137105 43 H 2.458085 6.836717 11.150897 6.243119 6.754724 44 H 8.099242 6.422297 7.213218 4.654511 3.141266 45 H 4.460954 8.715202 12.723929 7.101441 7.999195 46 H 4.925314 7.447256 10.203735 3.989875 5.989445 47 H 6.807331 10.869388 14.586900 8.555326 9.650921 48 H 7.140769 9.904120 12.468695 6.236267 8.083944 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635338 12.608802 0.000000 10 C 3.240263 3.009954 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404139 1.555421 13 C 4.692808 3.474082 4.457982 11.854985 1.542536 14 C 3.050495 5.429871 7.079440 10.143484 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537542 4.357266 4.733542 12.950509 2.585602 17 C 5.532679 3.771445 4.794576 12.265965 2.559821 18 C 1.384324 6.010962 7.768202 6.884059 4.467457 19 C 6.873643 5.288870 5.296735 14.257131 3.879799 20 C 6.870256 4.803276 5.348278 13.628011 3.857593 21 C 6.048931 2.209455 1.325951 12.216630 3.628888 22 C 2.320136 6.531675 7.994671 7.797481 4.856444 23 C 7.426521 5.450454 5.562054 14.542823 4.347263 24 C 2.461847 6.697409 8.586079 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656262 4.163058 26 C 3.755692 7.883856 9.659780 4.843555 6.864720 27 C 2.838256 6.471443 8.542947 4.846807 5.615125 28 C 4.892332 8.724911 10.565986 3.518451 7.959426 29 C 4.226366 7.467992 9.551907 3.521239 6.906405 30 C 5.089077 8.545904 10.523548 2.596356 7.985697 31 C 6.487330 9.668072 11.648439 1.163970 9.303087 32 H 3.334678 5.010471 6.143776 10.966606 2.150741 33 H 2.933024 2.742840 4.174207 9.418346 2.165306 34 H 4.045904 3.318163 3.932662 11.087480 2.198709 35 H 2.826216 5.329315 7.218627 9.362325 2.845344 36 H 4.087161 5.565235 7.048312 11.108718 2.785481 37 H 3.283413 6.432117 8.037182 10.194966 3.518417 38 H 3.789552 1.955362 4.093502 9.699044 1.947386 39 H 5.312563 3.618574 5.026591 11.573671 2.720136 40 H 7.600210 6.119318 5.845830 15.090236 4.741281 41 H 7.617606 5.381893 5.939586 14.049548 4.727916 42 H 6.399727 3.239110 2.152532 12.829248 4.032851 43 H 3.362962 7.398800 8.745729 7.767970 5.879042 44 H 7.108890 2.106050 2.152872 11.809214 5.000803 45 H 4.118721 8.312905 9.932584 5.643975 7.164564 46 H 2.455535 5.721215 7.879247 5.665598 4.826094 47 H 5.858997 9.678212 11.442027 3.498389 8.941536 48 H 4.854204 7.586907 9.732300 3.503402 7.224484 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176879 3.117255 1.397962 3.856925 4.507790 17 C 3.586201 3.662134 1.400478 3.651908 4.947125 18 C 3.693103 4.459648 5.944433 4.303326 2.231790 19 C 4.457997 4.424018 2.457947 4.878292 5.847112 20 C 4.761918 4.829534 2.447150 4.710303 6.199296 21 C 4.941079 2.548306 3.663141 6.170618 5.464746 22 C 3.934240 4.625565 6.236000 4.770284 2.452552 23 C 5.091407 5.112154 2.804804 5.214094 6.554166 24 C 4.957893 5.563964 7.076571 5.360067 3.595841 25 C 5.686741 3.495985 4.290462 6.627009 6.184583 26 C 6.194403 6.714478 8.378527 6.636019 4.748972 27 C 5.233979 5.791937 7.081816 5.410645 4.130385 28 C 7.386265 7.832966 9.479928 7.714772 5.997409 29 C 6.598500 7.055413 8.351327 6.685482 5.518911 30 C 7.568435 7.989987 9.476289 7.744373 6.327921 31 C 8.945428 9.309610 10.775920 9.054214 7.741596 32 H 1.093659 2.838212 2.639250 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158977 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137704 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771564 39 H 3.774077 3.895031 2.132920 3.656860 4.977996 40 H 5.167463 5.105773 3.433306 5.655369 6.482973 41 H 5.645315 5.738288 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960046 6.446130 5.647552 43 H 4.968837 5.511730 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093918 7.346988 7.024444 45 H 6.384029 6.906564 8.651705 6.939491 4.881944 46 H 4.577296 5.181739 6.231804 4.653704 3.718301 47 H 8.327265 8.741163 10.466013 8.688271 6.895608 48 H 7.057961 7.474630 8.593893 7.015692 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866501 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800898 4.352645 6.837763 4.569120 5.043402 22 C 6.691859 7.346471 1.374756 8.042654 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844911 1.474387 9.298039 9.216262 25 C 4.952644 4.418290 7.270854 5.637826 5.159939 26 C 9.160856 9.208754 2.518005 10.530110 10.575916 27 C 8.135036 7.619917 2.489249 9.445291 8.997576 28 C 10.354925 10.202247 3.790253 11.718133 11.583965 29 C 9.456138 8.788651 3.771492 10.750169 10.157298 30 C 10.496199 10.022492 4.287724 11.826986 11.402492 31 C 11.842530 11.241088 5.720094 13.159601 12.612422 32 H 2.750734 3.857300 4.323177 3.978577 4.823988 33 H 4.149827 4.513290 3.628375 5.486149 5.771442 34 H 2.902041 4.139860 4.791173 4.181587 5.135331 35 H 4.588929 3.870992 4.121352 5.613340 5.026837 36 H 3.402006 3.024749 5.370347 4.186848 3.872565 37 H 4.571191 4.651742 4.315640 5.534679 5.600017 38 H 4.050795 2.940725 4.957548 5.114393 4.265028 39 H 3.355168 1.083172 6.667194 3.873757 2.151364 40 H 2.155750 3.873558 8.676204 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721618 4.830639 7.109789 4.414801 5.398656 43 H 7.612513 8.387924 2.218438 8.951147 9.636120 44 H 5.844300 4.979467 7.978433 6.428705 5.631605 45 H 9.289295 9.603530 2.749890 10.658830 10.943144 46 H 7.369376 6.657678 2.675478 8.636580 8.025446 47 H 11.288153 11.233573 4.665551 12.659243 12.613429 48 H 9.790283 8.865470 4.638582 11.031533 10.203245 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116593 8.889540 0.000000 24 C 7.804307 2.546449 9.844818 0.000000 25 C 2.096058 7.722293 5.704809 7.931760 0.000000 26 C 8.866464 3.040589 11.151281 1.406465 9.065504 27 C 7.928703 3.785775 9.802043 1.406135 7.695578 28 C 9.885584 4.426587 12.256481 2.431518 9.867193 29 C 9.051130 4.970837 11.038165 2.431243 8.620511 30 C 9.976753 5.237712 12.213625 2.813531 9.671279 31 C 11.193328 6.646523 13.486266 4.245917 10.733946 32 H 4.986678 4.229908 4.847635 5.704626 6.082909 33 H 3.212807 3.871122 6.152573 4.633059 3.882066 34 H 2.658149 4.642351 5.125873 6.040111 4.151326 35 H 6.441964 4.883770 5.769506 4.927685 6.570756 36 H 6.205533 5.795620 4.359813 6.424046 6.645255 37 H 7.051432 4.633136 5.967351 5.385285 7.643518 38 H 3.709967 5.718072 5.167907 5.629201 3.182079 39 H 4.733815 7.337601 3.378697 7.476993 4.359052 40 H 5.075419 8.535144 2.164661 10.006480 6.379543 41 H 5.829386 9.484966 2.145790 9.896387 5.632466 42 H 1.080850 6.991687 5.196263 8.194217 3.154959 43 H 7.673277 1.079819 9.861360 2.953569 8.536807 44 H 3.140449 8.543308 6.307215 8.497097 1.081039 45 H 9.046929 2.744149 11.396701 2.166607 9.473607 46 H 7.308779 4.047833 8.896044 2.148702 6.968499 47 H 10.748585 5.087279 13.247586 3.414328 10.790040 48 H 9.353573 5.911639 11.188433 3.414062 8.690973 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101088 7.535762 8.417275 33 H 5.733651 4.909770 6.823698 6.145378 7.008898 34 H 7.083212 6.476351 8.293756 7.780459 8.610057 35 H 6.262556 4.725547 7.206748 5.914081 7.064968 36 H 7.717617 6.398443 8.780436 7.641871 8.755379 37 H 6.541029 5.591914 7.645919 6.848173 7.787936 38 H 6.965604 5.254134 7.809389 6.323617 7.537075 39 H 8.870166 7.072747 9.756072 8.149017 9.442424 40 H 11.179346 10.263172 12.416465 11.595520 12.615822 41 H 11.280771 9.549399 12.217311 10.632510 11.929681 42 H 9.188351 8.482208 10.289102 9.661899 10.512505 43 H 2.932052 4.329674 4.271319 5.333230 5.317428 44 H 9.627924 8.110050 10.316021 8.910178 9.992707 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324193 3.271141 0.000000 34 H 9.969281 2.632000 1.779506 0.000000 35 H 8.310312 3.063919 4.262852 4.761370 0.000000 36 H 10.038576 2.504685 4.730625 4.559517 1.776004 37 H 9.102766 2.483430 4.864426 4.903142 1.774367 38 H 8.700179 4.050710 2.602132 3.472969 3.491865 39 H 10.592190 4.314120 4.552823 4.598603 3.559434 40 H 13.975274 4.506068 6.160857 4.660335 6.484497 41 H 13.077562 5.801473 6.627303 6.136240 5.586594 42 H 11.776148 4.948297 3.598869 2.560377 6.873852 43 H 6.655945 5.164324 4.722179 5.433221 5.936488 44 H 10.955833 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867870 5.948301 7.113298 6.724854 46 H 4.608234 5.582590 4.415836 5.965805 3.871712 47 H 2.679506 8.980833 7.715783 9.136446 8.224855 48 H 2.681522 8.061402 6.627389 8.296534 6.131089 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830394 0.000000 39 H 3.164184 4.713443 2.454639 0.000000 40 H 4.993428 6.183434 6.090260 4.956631 0.000000 41 H 4.535131 6.302390 4.815646 2.503486 4.302640 42 H 6.467758 7.226497 4.536983 5.388229 4.703640 43 H 6.827654 5.588286 6.718540 8.400808 9.375071 44 H 7.335235 8.394377 3.709958 4.758053 7.205002 45 H 8.026146 6.748358 7.500532 9.376279 11.218922 46 H 5.569771 4.982438 4.337205 6.054038 9.507587 47 H 9.765317 8.558171 8.841856 10.813949 13.319400 48 H 7.888283 7.263624 6.398454 8.119460 11.935396 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531269 7.666840 0.000000 44 H 5.920343 4.170250 9.359245 0.000000 45 H 11.718166 9.246047 2.271328 10.118320 0.000000 46 H 8.531362 7.926975 4.798471 7.359521 4.300287 47 H 13.268188 11.104841 4.721840 11.245075 2.456556 48 H 10.575619 10.055070 6.354235 8.859997 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566431798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1627 969. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000152 -0.000000825 -0.000000586 2 9 0.000000085 -0.000000874 -0.000000088 3 9 0.000000100 -0.000000074 -0.000000105 4 8 -0.000000110 0.000000266 0.000000130 5 7 -0.000000227 -0.000000328 0.000000890 6 7 -0.000000235 -0.000000081 -0.000000297 7 7 -0.000000221 0.000000014 0.000000914 8 7 -0.000000251 -0.000000571 0.000001395 9 7 -0.000000307 0.000001144 0.000000191 10 6 0.000000085 -0.000000109 0.000000098 11 6 0.000000166 -0.000000168 -0.000000384 12 6 0.000000002 -0.000000430 0.000000304 13 6 0.000000106 -0.000000062 -0.000000151 14 6 0.000000216 0.000000258 -0.000000794 15 6 0.000000361 -0.000000117 -0.000000617 16 6 -0.000000073 -0.000000482 -0.000000164 17 6 -0.000000103 0.000000322 0.000000002 18 6 -0.000000081 -0.000000094 -0.000000538 19 6 0.000000020 -0.000000468 -0.000000245 20 6 -0.000000115 0.000000274 0.000000088 21 6 -0.000000173 -0.000000728 0.000000992 22 6 0.000000143 -0.000000656 -0.000000296 23 6 0.000000114 -0.000000080 -0.000000092 24 6 0.000000155 0.000000137 -0.000000218 25 6 -0.000000306 -0.000000026 0.000001357 26 6 0.000000279 0.000000034 -0.000000323 27 6 -0.000000091 0.000000600 -0.000000284 28 6 -0.000000044 0.000000263 -0.000000262 29 6 0.000000047 0.000000848 0.000000004 30 6 -0.000000021 0.000000677 -0.000000002 31 6 0.000000055 0.000001021 -0.000000048 32 1 0.000000235 -0.000000461 -0.000000582 33 1 -0.000000046 -0.000000394 0.000000381 34 1 0.000000018 -0.000000754 0.000000211 35 1 0.000000088 0.000000540 -0.000000654 36 1 0.000000156 0.000000309 -0.000000807 37 1 0.000000230 0.000000181 -0.000001113 38 1 -0.000000153 0.000000400 0.000000445 39 1 -0.000000035 0.000000632 0.000000128 40 1 0.000000157 -0.000000783 -0.000000260 41 1 -0.000000062 0.000000607 0.000000096 42 1 -0.000000117 -0.000000987 0.000000883 43 1 0.000000274 -0.000000815 -0.000000465 44 1 -0.000000391 0.000000184 0.000001584 45 1 0.000000118 -0.000000347 -0.000000414 46 1 -0.000000073 0.000000678 -0.000000089 47 1 0.000000016 0.000000144 -0.000000279 48 1 -0.000000144 0.000001181 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001584 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000054 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 DE= 3.46D-11 DEPred=-6.87D-12 R=-5.03D+00 Trust test=-5.03D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.86433503D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 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2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 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-0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 -0.00001 -0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.906981D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801160 2.573664 2 9 0 -3.571812 -1.088435 1.762075 3 9 0 -7.055757 -1.114345 -1.388150 4 8 0 -0.881493 0.248940 -1.298830 5 7 0 -2.097694 2.061156 0.693433 6 7 0 1.545449 -1.031313 0.247031 7 7 0 -1.780917 2.763222 -0.430089 8 7 0 -3.429265 3.811262 0.714029 9 7 0 8.644188 1.043179 -1.642081 10 6 0 -1.567085 -0.226787 -0.158139 11 6 0 -0.895876 -1.588493 0.252274 12 6 0 -1.417774 0.807711 0.993752 13 6 0 -3.056457 -0.467854 -0.479198 14 6 0 -0.813847 -2.555118 -0.943456 15 6 0 0.473756 -1.417743 0.869463 16 6 0 -3.985250 -0.883652 0.479317 17 6 0 -3.549057 -0.283558 -1.777165 18 6 0 2.657254 -1.002423 1.071295 19 6 0 -5.327666 -1.107728 0.209038 20 6 0 -4.888878 -0.495665 -2.100926 21 6 0 -3.082335 2.703241 1.354401 22 6 0 2.414602 -1.387450 2.368534 23 6 0 -5.757331 -0.904311 -1.097022 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610164 3.797928 -0.369598 26 6 0 5.138487 -0.616793 1.258708 27 6 0 4.007941 -0.103747 -0.816664 28 6 0 6.344634 -0.202506 0.711601 29 6 0 5.210079 0.312396 -1.373801 30 6 0 6.390326 0.267282 -0.612928 31 6 0 7.633467 0.695274 -1.181395 32 1 0 -1.542248 -2.027672 1.017398 33 1 0 -0.355614 1.018405 1.134294 34 1 0 -1.835898 0.425653 1.924259 35 1 0 -0.157224 -2.147936 -1.712957 36 1 0 -1.803882 -2.721144 -1.375109 37 1 0 -0.415029 -3.519416 -0.617075 38 1 0 -1.049489 1.210157 -1.366278 39 1 0 -2.849501 0.027235 -2.543515 40 1 0 -6.008124 -1.427819 0.988356 41 1 0 -5.258935 -0.349805 -3.109121 42 1 0 -3.501923 2.336899 2.280671 43 1 0 3.102669 -1.446924 3.198616 44 1 0 -2.616091 4.564913 -1.131402 45 1 0 5.127372 -0.983325 2.279620 46 1 0 3.094391 -0.070017 -1.398060 47 1 0 7.254710 -0.241898 1.300138 48 1 0 5.242807 0.674000 -2.395832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456579 0.000000 3 F 8.782205 4.697069 0.000000 4 O 4.676225 4.289000 6.323611 0.000000 5 N 5.154893 3.637986 6.244933 2.955061 0.000000 6 N 2.575969 5.337132 8.755653 3.149410 4.799493 7 N 6.022562 4.779973 6.616445 2.808075 1.362184 8 N 7.241521 5.012559 6.467782 4.820050 2.199176 9 N 9.388879 12.859343 15.849532 9.564896 11.039879 10 C 3.913958 2.906645 5.694401 1.413340 2.498281 11 C 2.854686 3.112907 6.392178 2.404639 3.867677 12 C 3.742966 2.970786 6.415186 2.419867 1.457261 13 C 5.059765 2.382020 4.151933 2.432295 2.947911 14 C 3.923026 4.132484 6.421450 2.827297 5.063364 15 C 1.768805 4.155938 7.866539 3.052217 4.329675 16 C 5.260101 1.363208 3.601203 3.752050 3.504371 17 C 6.303255 3.629678 3.624704 2.761930 3.702430 18 C 2.554503 6.267841 10.020178 4.439158 5.669023 19 C 6.559983 2.344210 2.353157 4.886990 4.550735 20 C 7.441400 4.124174 2.363510 4.154146 4.704942 21 C 6.039665 3.844814 6.154968 4.231659 1.348581 22 C 1.725638 6.024479 10.191906 5.195341 5.921120 23 C 7.526507 3.603447 1.347137 5.014430 5.039114 24 C 4.000754 7.643284 11.181129 5.223397 6.599254 25 C 7.163520 5.417134 6.703072 4.055501 2.099770 26 C 4.730119 8.737570 12.488115 6.597776 7.736490 27 C 4.997736 8.066731 11.124446 4.925793 6.651765 28 C 6.107512 10.011207 13.594517 7.514156 8.740561 29 C 6.318624 9.429616 12.348543 6.092363 7.793277 30 C 6.798877 10.330672 13.539091 7.304118 8.773314 31 C 8.227313 11.721941 14.801714 8.527458 10.003804 32 H 2.781432 2.357082 6.084374 3.314283 4.139081 33 H 3.353850 3.895743 7.470158 2.605517 2.077626 34 H 3.475212 2.309147 6.371073 3.366068 2.063575 35 H 4.395666 4.985759 6.983091 2.537929 5.222317 36 H 4.792826 3.953889 5.492191 3.110952 5.218773 37 H 3.807221 4.640614 7.104800 3.857834 5.974243 38 H 5.275998 4.629495 6.440422 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339113 3.896136 40 H 6.953449 2.578651 2.616024 5.858762 5.248942 41 H 8.398248 5.207735 2.602850 4.774689 5.501417 42 H 5.941746 3.465074 6.164501 4.902964 2.137105 43 H 2.458085 6.836728 11.150903 6.243117 6.754728 44 H 8.099243 6.422301 7.213219 4.654512 3.141266 45 H 4.460954 8.715199 12.723927 7.101425 7.999152 46 H 4.925316 7.447273 10.203735 3.989891 5.989490 47 H 6.807331 10.869387 14.586895 8.555311 9.650886 48 H 7.140771 9.904134 12.468692 6.236276 8.083979 6 7 8 9 10 6 N 0.000000 7 N 5.091335 0.000000 8 N 6.958190 2.263724 0.000000 9 N 7.633109 10.635332 12.608799 0.000000 10 C 3.240261 3.009956 4.531471 10.396393 0.000000 11 C 2.504106 4.492921 5.982360 10.076066 1.572642 12 C 3.566552 2.446062 3.625694 10.404140 1.555421 13 C 4.692806 3.474084 4.457983 11.854982 1.542537 14 C 3.050495 5.429872 7.079440 10.143483 2.570061 15 C 1.298182 4.924718 6.526885 8.894939 2.576699 16 C 5.537544 4.357269 4.733543 12.950510 2.585603 17 C 5.532676 3.771445 4.794575 12.265957 2.559820 18 C 1.384325 6.010956 7.768199 6.884059 4.467455 19 C 6.873645 5.288872 5.296736 14.257130 3.879800 20 C 6.870254 4.803276 5.348276 13.628003 3.857593 21 C 6.048930 2.209455 1.325951 12.216630 3.628888 22 C 2.320137 6.531672 7.994671 7.797483 4.856444 23 C 7.426521 5.450455 5.562052 14.542818 4.347264 24 C 2.461847 6.697400 8.586074 5.409885 5.568063 25 C 6.400853 1.327376 1.358438 11.656255 4.163059 26 C 3.755694 7.883825 9.659748 4.843554 6.864712 27 C 2.838255 6.471462 8.542971 4.846807 5.615132 28 C 4.892333 8.724882 10.565957 3.518451 7.959418 29 C 4.226365 7.468009 9.551930 3.521239 6.906411 30 C 5.089077 8.545897 10.523544 2.596356 7.985695 31 C 6.487331 9.668065 11.648435 1.163970 9.303086 32 H 3.334677 5.010473 6.143778 10.966606 2.150742 33 H 2.933023 2.742839 4.174207 9.418349 2.165306 34 H 4.045905 3.318163 3.932661 11.087485 2.198709 35 H 2.826216 5.329315 7.218626 9.362323 2.845344 36 H 4.087162 5.565237 7.048312 11.108716 2.785481 37 H 3.283414 6.432118 8.037182 10.194965 3.518417 38 H 3.789546 1.955363 4.093502 9.699037 1.947386 39 H 5.312556 3.618572 5.026588 11.573660 2.720135 40 H 7.600214 6.119321 5.845831 15.090238 4.741282 41 H 7.617602 5.381892 5.939583 14.049536 4.727915 42 H 6.399727 3.239110 2.152531 12.829252 4.032850 43 H 3.362963 7.398800 8.745733 7.767972 5.879042 44 H 7.108884 2.106050 2.152872 11.809203 5.000805 45 H 4.118725 8.312857 9.932531 5.643974 7.164550 46 H 2.455531 5.721261 7.879298 5.665598 4.826110 47 H 5.858999 9.678170 11.441982 3.498389 8.941525 48 H 4.854202 7.586942 9.732342 3.503402 7.224495 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176882 3.117257 1.397962 3.856926 4.507794 17 C 3.586202 3.662133 1.400478 3.651908 4.947125 18 C 3.693102 4.459647 5.944433 4.303327 2.231790 19 C 4.458001 4.424019 2.457947 4.878293 5.847117 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625566 6.236002 4.770284 2.452552 23 C 5.091409 5.112154 2.804804 5.214095 6.554169 24 C 4.957893 5.563963 7.076569 5.360068 3.595841 25 C 5.686742 3.495985 4.290464 6.627010 6.184582 26 C 6.194405 6.714460 8.378521 6.636032 4.748974 27 C 5.233977 5.791955 7.081820 5.410632 4.130384 28 C 7.386266 7.832951 9.479922 7.714782 5.997410 29 C 6.598499 7.055429 8.351330 6.685471 5.518910 30 C 7.568436 7.989988 9.476287 7.744372 6.327922 31 C 8.945428 9.309611 10.775918 9.054213 7.741596 32 H 1.093659 2.838212 2.639254 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158978 2.587046 34 H 2.781359 1.089330 2.839846 4.260677 3.137707 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771561 39 H 3.774077 3.895028 2.132919 3.656860 4.977993 40 H 5.167467 5.105775 3.433306 5.655370 6.482978 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647554 43 H 4.968836 5.511733 7.240147 5.807232 3.512404 44 H 6.537439 4.479823 5.093921 7.346990 7.024442 45 H 6.384033 6.906533 8.651696 6.939513 4.881947 46 H 4.577292 5.181776 6.231814 4.653678 3.718300 47 H 8.327268 8.741140 10.466004 8.688286 6.895609 48 H 7.057958 7.474657 8.593899 7.015673 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866497 0.000000 19 C 1.387567 2.790647 8.032031 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800899 4.352643 6.837761 4.569120 5.043399 22 C 6.691865 7.346470 1.374757 8.042660 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844906 1.474388 9.298041 9.216258 25 C 4.952647 4.418290 7.270848 5.637828 5.159939 26 C 9.160854 9.208746 2.518006 10.530109 10.575910 27 C 8.135043 7.619916 2.489249 9.445295 8.997573 28 C 10.354923 10.202238 3.790254 11.718131 11.583956 29 C 9.456144 8.788648 3.771493 10.750173 10.157293 30 C 10.496201 10.022485 4.287725 11.826987 11.402485 31 C 11.842531 11.241080 5.720094 13.159601 12.612414 32 H 2.750740 3.857305 4.323177 3.978584 4.823994 33 H 4.149829 4.513290 3.628373 5.486151 5.771442 34 H 2.902043 4.139859 4.791175 4.181589 5.135331 35 H 4.588928 3.870990 4.121352 5.613338 5.026835 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571193 4.651744 4.315642 5.534682 5.600019 38 H 4.050796 2.940723 4.957541 5.114393 4.265026 39 H 3.355168 1.083172 6.667187 3.873757 2.151364 40 H 2.155750 3.873558 8.676210 1.082967 3.415448 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721617 4.830636 7.109790 4.414800 5.398653 43 H 7.612520 8.387924 2.218439 8.951155 9.636122 44 H 5.844303 4.979468 7.978425 6.428708 5.631606 45 H 9.289290 9.603520 2.749891 10.658828 10.943138 46 H 7.369387 6.657681 2.675478 8.636588 8.025445 47 H 11.288148 11.233562 4.665551 12.659240 12.613420 48 H 9.790292 8.865469 4.638583 11.031537 10.203241 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116591 8.889544 0.000000 24 C 7.804305 2.546450 9.844817 0.000000 25 C 2.096058 7.722291 5.704810 7.931751 0.000000 26 C 8.866437 3.040589 11.151278 1.406466 9.065470 27 C 7.928728 3.785777 9.802043 1.406135 7.695599 28 C 9.885561 4.426587 12.256476 2.431518 9.867161 29 C 9.051152 4.970839 11.038164 2.431243 8.620531 30 C 9.976752 5.237713 12.213621 2.813532 9.671271 31 C 11.193329 6.646524 13.486262 4.245917 10.733939 32 H 4.986680 4.229907 4.847642 5.704626 6.082911 33 H 3.212807 3.871121 6.152573 4.633057 3.882065 34 H 2.658149 4.642356 5.125874 6.040113 4.151326 35 H 6.441962 4.883769 5.769504 4.927686 6.570755 36 H 6.205532 5.795620 4.359814 6.424047 6.645257 37 H 7.051432 4.633136 5.967354 5.385287 7.643519 38 H 3.709967 5.718068 5.167905 5.629192 3.182080 39 H 4.733811 7.337597 3.378697 7.476985 4.359051 40 H 5.075420 8.535153 2.164661 10.006484 6.379546 41 H 5.829382 9.484966 2.145790 9.896382 5.632465 42 H 1.080850 6.991692 5.196260 8.194218 3.154959 43 H 7.673283 1.079819 9.861366 2.953571 8.536807 44 H 3.140449 8.543304 6.307217 8.497086 1.081040 45 H 9.046883 2.744148 11.396698 2.166607 9.473552 46 H 7.308827 4.047836 8.896047 2.148702 6.968549 47 H 10.748548 5.087279 13.247580 3.414328 10.789993 48 H 9.353612 5.911642 11.188432 3.414062 8.691013 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733629 4.909794 6.823681 6.145399 7.008900 34 H 7.083199 6.476370 8.293746 7.780476 8.610061 35 H 6.262568 4.725532 7.206757 5.914069 7.064967 36 H 7.717628 6.398431 8.780445 7.641860 8.755379 37 H 6.541049 5.591895 7.645935 6.848157 7.787936 38 H 6.965583 5.254143 7.809370 6.323624 7.537068 39 H 8.870154 7.072742 9.756059 8.149011 9.442414 40 H 11.179347 10.263178 12.416466 11.595526 12.615825 41 H 11.280763 9.549393 12.217301 10.632503 11.929672 42 H 9.188330 8.482234 10.289084 9.661923 10.512508 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627886 8.110071 10.315984 8.910196 9.992697 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271139 0.000000 34 H 9.969285 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102766 2.483430 4.864426 4.903143 1.774367 38 H 8.700173 4.050710 2.602132 3.472969 3.491863 39 H 10.592179 4.314122 4.552820 4.598601 3.559431 40 H 13.975276 4.506075 6.160859 4.660337 6.484496 41 H 13.077551 5.801479 6.627302 6.136239 5.586592 42 H 11.776151 4.948299 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722181 5.433228 5.936486 44 H 10.955822 7.016598 4.777117 5.203772 7.172627 45 H 4.590951 6.867874 5.948263 7.113271 6.724875 46 H 4.608234 5.582587 4.415882 5.965839 3.871680 47 H 2.679506 8.980835 7.715756 9.136427 8.224870 48 H 2.681522 8.061399 6.627422 8.296561 6.131067 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830393 0.000000 39 H 3.164187 4.713444 2.454635 0.000000 40 H 4.993426 6.183437 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815643 2.503486 4.302640 42 H 6.467756 7.226498 4.536983 5.388225 4.703640 43 H 6.827653 5.588284 6.718537 8.400805 9.375082 44 H 7.335237 8.394378 3.709959 4.758053 7.205005 45 H 8.026166 6.748393 7.500503 9.376266 11.218922 46 H 5.569747 4.982401 4.337233 6.054038 9.507596 47 H 9.765331 8.558196 8.841830 10.813934 13.319399 48 H 7.888264 7.263596 6.398472 8.119456 11.935402 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531269 7.666849 0.000000 44 H 5.920342 4.170250 9.359244 0.000000 45 H 11.718159 9.246006 2.271322 10.118262 0.000000 46 H 8.531358 7.927021 4.798476 7.359571 4.300288 47 H 13.268177 11.104809 4.721838 11.245022 2.456555 48 H 10.575612 10.055109 6.354240 8.860038 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694284 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564306830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2434 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1351 330. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000228 -0.000000751 -0.000000574 2 9 0.000000193 -0.000000822 -0.000000365 3 9 0.000000005 -0.000000104 -0.000000129 4 8 0.000000002 0.000000449 0.000000145 5 7 -0.000000072 -0.000000448 0.000000633 6 7 0.000000347 0.000000132 -0.000000377 7 7 -0.000000215 0.000000015 0.000001013 8 7 -0.000000299 -0.000000446 0.000001375 9 7 0.000000025 0.000001253 0.000000039 10 6 -0.000000045 -0.000000028 -0.000000106 11 6 0.000000110 -0.000000152 -0.000000518 12 6 -0.000000082 -0.000000460 0.000000370 13 6 -0.000000050 -0.000000089 0.000000143 14 6 0.000000112 0.000000236 -0.000000756 15 6 -0.000000069 -0.000000355 -0.000000297 16 6 0.000000180 -0.000000467 -0.000000053 17 6 -0.000000012 0.000000296 0.000000021 18 6 0.000000268 -0.000000182 -0.000000296 19 6 0.000000148 -0.000000485 -0.000000126 20 6 0.000000025 0.000000335 -0.000000044 21 6 -0.000000223 -0.000000589 0.000001044 22 6 0.000000203 -0.000000522 -0.000000662 23 6 -0.000000065 -0.000000094 -0.000000088 24 6 -0.000000039 0.000000139 -0.000000328 25 6 -0.000000317 -0.000000166 0.000001359 26 6 -0.000000115 -0.000000063 -0.000000319 27 6 0.000000041 0.000000547 0.000000032 28 6 0.000000109 0.000000257 -0.000000203 29 6 -0.000000179 0.000000849 -0.000000048 30 6 -0.000000073 0.000000702 -0.000000141 31 6 -0.000000250 0.000000925 0.000000109 32 1 0.000000107 -0.000000444 -0.000000586 33 1 -0.000000055 -0.000000405 0.000000366 34 1 0.000000008 -0.000000793 0.000000250 35 1 0.000000121 0.000000548 -0.000000671 36 1 0.000000160 0.000000307 -0.000000801 37 1 0.000000257 0.000000165 -0.000001099 38 1 -0.000000135 0.000000338 0.000000477 39 1 -0.000000131 0.000000588 0.000000120 40 1 0.000000116 -0.000000786 -0.000000254 41 1 -0.000000077 0.000000612 0.000000058 42 1 -0.000000116 -0.000001048 0.000000913 43 1 0.000000147 -0.000000799 -0.000000573 44 1 -0.000000392 0.000000145 0.000001616 45 1 0.000000153 -0.000000354 -0.000000468 46 1 -0.000000015 0.000000706 -0.000000078 47 1 0.000000082 0.000000124 -0.000000249 48 1 -0.000000120 0.000001184 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001616 RMS 0.000000469 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 0.000000053 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= -9.09D-12 DEPred=-7.91D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.79666448D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 -0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25020 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 0.00000 0.00000 -0.00000 -0.00000 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78352 D6 -0.70596 0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.117739D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801147 2.573667 2 9 0 -3.571803 -1.088429 1.762077 3 9 0 -7.055757 -1.114358 -1.388138 4 8 0 -0.881493 0.248941 -1.298835 5 7 0 -2.097696 2.061160 0.693424 6 7 0 1.545451 -1.031312 0.247031 7 7 0 -1.780923 2.763221 -0.430101 8 7 0 -3.429270 3.811263 0.714019 9 7 0 8.644192 1.043176 -1.642073 10 6 0 -1.567085 -0.226785 -0.158143 11 6 0 -0.895875 -1.588489 0.252273 12 6 0 -1.417773 0.807716 0.993746 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813845 -2.555118 -0.943454 15 6 0 0.473756 -1.417738 0.869464 16 6 0 -3.985246 -0.883651 0.479320 17 6 0 -3.549060 -0.283564 -1.777165 18 6 0 2.657254 -1.002420 1.071296 19 6 0 -5.327663 -1.107731 0.209045 20 6 0 -4.888882 -0.495675 -2.100922 21 6 0 -3.082336 2.703245 1.354393 22 6 0 2.414600 -1.387440 2.368537 23 6 0 -5.757331 -0.904319 -1.097015 24 6 0 3.950185 -0.573005 0.507603 25 6 0 -2.610172 3.797926 -0.369611 26 6 0 5.138494 -0.616831 1.258699 27 6 0 4.007938 -0.103715 -0.816650 28 6 0 6.344642 -0.202543 0.711594 29 6 0 5.210076 0.312429 -1.373786 30 6 0 6.390329 0.267280 -0.612923 31 6 0 7.633470 0.695272 -1.181389 32 1 0 -1.542249 -2.027666 1.017398 33 1 0 -0.355613 1.018412 1.134285 34 1 0 -1.835895 0.425659 1.924254 35 1 0 -0.157222 -2.147937 -1.712956 36 1 0 -1.803880 -2.721145 -1.375108 37 1 0 -0.415027 -3.519414 -0.617070 38 1 0 -1.049492 1.210157 -1.366285 39 1 0 -2.849507 0.027227 -2.543518 40 1 0 -6.008118 -1.427820 0.988366 41 1 0 -5.258942 -0.349820 -3.109116 42 1 0 -3.501921 2.336905 2.280666 43 1 0 3.102665 -1.446908 3.198621 44 1 0 -2.616103 4.564909 -1.131417 45 1 0 5.127383 -0.983393 2.279600 46 1 0 3.094383 -0.069958 -1.398038 47 1 0 7.254722 -0.241964 1.300122 48 1 0 5.242801 0.674060 -2.395807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456567 0.000000 3 F 8.782197 4.697070 0.000000 4 O 4.676225 4.288998 6.323614 0.000000 5 N 5.154889 3.637983 6.244933 2.955060 0.000000 6 N 2.575969 5.337126 8.755653 3.149414 4.799496 7 N 6.022561 4.779969 6.616444 2.808074 1.362184 8 N 7.241516 5.012557 6.467783 4.820050 2.199176 9 N 9.388878 12.859336 15.849538 9.564900 11.039882 10 C 3.913957 2.906643 5.694401 1.413340 2.498280 11 C 2.854686 3.112902 6.392174 2.404640 3.867677 12 C 3.742963 2.970782 6.415186 2.419867 1.457260 13 C 5.059761 2.382019 4.151933 2.432296 2.947910 14 C 3.923028 4.132481 6.421448 2.827299 5.063364 15 C 1.768805 4.155930 7.866536 3.052219 4.329675 16 C 5.260093 1.363207 3.601203 3.752051 3.504368 17 C 6.303253 3.629678 3.624705 2.761933 3.702431 18 C 2.554503 6.267833 10.020177 4.439162 5.669027 19 C 6.559974 2.344210 2.353157 4.886991 4.550733 20 C 7.441396 4.124174 2.363510 4.154150 4.704943 21 C 6.039660 3.844811 6.154969 4.231659 1.348581 22 C 1.725638 6.024469 10.191901 5.195343 5.921120 23 C 7.526500 3.603448 1.347137 5.014433 5.039113 24 C 4.000753 7.643276 11.181130 5.223402 6.599259 25 C 7.163518 5.417130 6.703071 4.055500 2.099770 26 C 4.730118 8.737567 12.488117 6.597787 7.736512 27 C 4.997735 8.066720 11.124448 4.925790 6.651749 28 C 6.107511 10.011203 13.594520 7.514166 8.740581 29 C 6.318622 9.429605 12.348547 6.092362 7.793263 30 C 6.798876 10.330665 13.539096 7.304123 8.773318 31 C 8.227312 11.721934 14.801720 8.527462 10.003808 32 H 2.781433 2.357075 6.084366 3.314283 4.139079 33 H 3.353849 3.895738 7.470158 2.605516 2.077627 34 H 3.475205 2.309143 6.371072 3.366068 2.063576 35 H 4.395667 4.985758 6.983093 2.537931 5.222318 36 H 4.792827 3.953889 5.492190 3.110952 5.218772 37 H 3.807223 4.640610 7.104797 3.857835 5.974242 38 H 5.275999 4.629492 6.440424 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339118 3.896139 40 H 6.953438 2.578652 2.616024 5.858762 5.248940 41 H 8.398245 5.207735 2.602850 4.774693 5.501419 42 H 5.941738 3.465073 6.164503 4.902964 2.137105 43 H 2.458085 6.836716 11.150896 6.243119 6.754725 44 H 8.099241 6.422297 7.213218 4.654511 3.141266 45 H 4.460954 8.715199 12.723928 7.101439 7.999188 46 H 4.925314 7.447258 10.203736 3.989879 5.989455 47 H 6.807331 10.869386 14.586899 8.555324 9.650916 48 H 7.140769 9.904121 12.468696 6.236270 8.083953 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635340 12.608805 0.000000 10 C 3.240264 3.009954 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404140 1.555421 13 C 4.692808 3.474081 4.457982 11.854985 1.542536 14 C 3.050495 5.429871 7.079440 10.143484 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537542 4.357266 4.733541 12.950510 2.585602 17 C 5.532680 3.771444 4.794576 12.265965 2.559821 18 C 1.384324 6.010963 7.768203 6.884059 4.467457 19 C 6.873643 5.288870 5.296735 14.257131 3.879799 20 C 6.870257 4.803275 5.348277 13.628012 3.857593 21 C 6.048932 2.209455 1.325951 12.216633 3.628888 22 C 2.320136 6.531675 7.994671 7.797481 4.856444 23 C 7.426521 5.450454 5.562052 14.542824 4.347263 24 C 2.461847 6.697410 8.586080 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656265 4.163057 26 C 3.755693 7.883853 9.659776 4.843555 6.864719 27 C 2.838256 6.471449 8.542954 4.846807 5.615127 28 C 4.892332 8.724909 10.565983 3.518451 7.959425 29 C 4.226366 7.467998 9.551915 3.521239 6.906407 30 C 5.089077 8.545906 10.523550 2.596356 7.985697 31 C 6.487330 9.668074 11.648442 1.163970 9.303087 32 H 3.334678 5.010471 6.143776 10.966606 2.150741 33 H 2.933025 2.742840 4.174207 9.418348 2.165306 34 H 4.045904 3.318163 3.932662 11.087482 2.198709 35 H 2.826216 5.329315 7.218627 9.362324 2.845344 36 H 4.087161 5.565234 7.048311 11.108717 2.785481 37 H 3.283413 6.432117 8.037181 10.194966 3.518417 38 H 3.789552 1.955362 4.093502 9.699045 1.947386 39 H 5.312563 3.618573 5.026590 11.573672 2.720137 40 H 7.600210 6.119318 5.845829 15.090236 4.741281 41 H 7.617606 5.381892 5.939585 14.049548 4.727916 42 H 6.399727 3.239110 2.152532 12.829251 4.032851 43 H 3.362962 7.398800 8.745729 7.767970 5.879042 44 H 7.108891 2.106050 2.152872 11.809217 5.000803 45 H 4.118721 8.312899 9.932576 5.643975 7.164561 46 H 2.455534 5.721226 7.879259 5.665598 4.826098 47 H 5.858997 9.678207 11.442021 3.498389 8.941535 48 H 4.854203 7.586917 9.732312 3.503402 7.224487 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176879 3.117255 1.397962 3.856925 4.507789 17 C 3.586201 3.662134 1.400478 3.651908 4.947126 18 C 3.693103 4.459648 5.944433 4.303326 2.231790 19 C 4.457997 4.424017 2.457947 4.878292 5.847112 20 C 4.761919 4.829533 2.447150 4.710304 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464746 22 C 3.934240 4.625564 6.236000 4.770284 2.452552 23 C 5.091407 5.112153 2.804804 5.214094 6.554166 24 C 4.957893 5.563965 7.076571 5.360067 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194403 6.714475 8.378526 6.636021 4.748972 27 C 5.233979 5.791941 7.081817 5.410642 4.130385 28 C 7.386265 7.832964 9.479928 7.714774 5.997410 29 C 6.598500 7.055417 8.351329 6.685480 5.518911 30 C 7.568435 7.989988 9.476289 7.744372 6.327921 31 C 8.945428 9.309611 10.775920 9.054214 7.741596 32 H 1.093659 2.838212 2.639250 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158977 2.587047 34 H 2.781358 1.089330 2.839845 4.260677 3.137704 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796263 3.771564 39 H 3.774078 3.895031 2.132920 3.656860 4.977997 40 H 5.167463 5.105773 3.433306 5.655369 6.482972 41 H 5.645316 5.738288 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647552 43 H 4.968837 5.511730 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093918 7.346988 7.024444 45 H 6.384030 6.906559 8.651703 6.939494 4.881944 46 H 4.577295 5.181747 6.231807 4.653699 3.718301 47 H 8.327266 8.741160 10.466012 8.688273 6.895608 48 H 7.057961 7.474637 8.593895 7.015689 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669884 6.866501 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800898 4.352645 6.837763 4.569119 5.043401 22 C 6.691859 7.346471 1.374756 8.042653 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844911 1.474387 9.298039 9.216262 25 C 4.952644 4.418289 7.270854 5.637825 5.159939 26 C 9.160855 9.208754 2.518005 10.530109 10.575916 27 C 8.135037 7.619919 2.489249 9.445292 8.997577 28 C 10.354924 10.202247 3.790253 11.718132 11.583964 29 C 9.456139 8.788652 3.771492 10.750170 10.157299 30 C 10.496199 10.022492 4.287724 11.826987 11.402492 31 C 11.842530 11.241088 5.720094 13.159601 12.612422 32 H 2.750733 3.857300 4.323177 3.978577 4.823988 33 H 4.149827 4.513291 3.628375 5.486149 5.771442 34 H 2.902040 4.139860 4.791173 4.181587 5.135331 35 H 4.588929 3.870992 4.121352 5.613339 5.026838 36 H 3.402006 3.024749 5.370347 4.186847 3.872565 37 H 4.571190 4.651743 4.315640 5.534679 5.600017 38 H 4.050796 2.940725 4.957547 5.114393 4.265028 39 H 3.355168 1.083172 6.667194 3.873757 2.151364 40 H 2.155750 3.873558 8.676204 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721617 4.830639 7.109789 4.414800 5.398655 43 H 7.612512 8.387924 2.218439 8.951147 9.636120 44 H 5.844299 4.979466 7.978433 6.428704 5.631605 45 H 9.289293 9.603529 2.749890 10.658829 10.943144 46 H 7.369378 6.657681 2.675478 8.636582 8.025447 47 H 11.288152 11.233572 4.665551 12.659242 12.613429 48 H 9.790285 8.865472 4.638582 11.031534 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116592 8.889540 0.000000 24 C 7.804308 2.546449 9.844818 0.000000 25 C 2.096058 7.722293 5.704808 7.931761 0.000000 26 C 8.866460 3.040589 11.151280 1.406465 9.065501 27 C 7.928710 3.785775 9.802043 1.406135 7.695585 28 C 9.885581 4.426587 12.256481 2.431518 9.867191 29 C 9.051136 4.970837 11.038166 2.431243 8.620519 30 C 9.976755 5.237712 12.213625 2.813532 9.671281 31 C 11.193331 6.646523 13.486266 4.245917 10.733949 32 H 4.986678 4.229908 4.847635 5.704626 6.082909 33 H 3.212807 3.871122 6.152573 4.633059 3.882066 34 H 2.658149 4.642351 5.125872 6.040112 4.151326 35 H 6.441964 4.883770 5.769506 4.927686 6.570756 36 H 6.205532 5.795620 4.359813 6.424046 6.645255 37 H 7.051432 4.633136 5.967351 5.385285 7.643518 38 H 3.709967 5.718072 5.167907 5.629200 3.182079 39 H 4.733814 7.337601 3.378697 7.476994 4.359052 40 H 5.075418 8.535143 2.164661 10.006480 6.379543 41 H 5.829385 9.484966 2.145790 9.896388 5.632466 42 H 1.080850 6.991687 5.196262 8.194218 3.154959 43 H 7.673277 1.079819 9.861360 2.953570 8.536807 44 H 3.140449 8.543308 6.307215 8.497098 1.081039 45 H 9.046922 2.744149 11.396700 2.166607 9.473599 46 H 7.308790 4.047833 8.896046 2.148702 6.968511 47 H 10.748580 5.087279 13.247585 3.414328 10.790035 48 H 9.353583 5.911640 11.188434 3.414062 8.690984 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101089 7.535761 8.417275 33 H 5.733648 4.909776 6.823696 6.145383 7.008900 34 H 7.083209 6.476355 8.293755 7.780463 8.610059 35 H 6.262558 4.725544 7.206749 5.914079 7.064967 36 H 7.717619 6.398441 8.780438 7.641869 8.755379 37 H 6.541032 5.591910 7.645921 6.848170 7.787936 38 H 6.965602 5.254137 7.809387 6.323620 7.537076 39 H 8.870165 7.072749 9.756071 8.149019 9.442425 40 H 11.179345 10.263172 12.416464 11.595521 12.615822 41 H 11.280771 9.549400 12.217311 10.632511 11.929682 42 H 9.188348 8.482214 10.289100 9.661905 10.512507 43 H 2.932051 4.329675 4.271319 5.333231 5.317428 44 H 9.627920 8.110058 10.316018 8.910185 9.992710 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969282 2.631999 1.779506 0.000000 35 H 8.310312 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730625 4.559516 1.776004 37 H 9.102766 2.483430 4.864426 4.903141 1.774367 38 H 8.700180 4.050710 2.602131 3.472969 3.491866 39 H 10.592190 4.314120 4.552823 4.598603 3.559434 40 H 13.975274 4.506067 6.160856 4.660334 6.484496 41 H 13.077563 5.801473 6.627303 6.136239 5.586595 42 H 11.776150 4.948297 3.598869 2.560377 6.873852 43 H 6.655946 5.164324 4.722179 5.433221 5.936488 44 H 10.955836 7.016595 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948295 7.113293 6.724858 46 H 4.608234 5.582590 4.415846 5.965812 3.871706 47 H 2.679506 8.980833 7.715780 9.136443 8.224858 48 H 2.681522 8.061402 6.627396 8.296540 6.131085 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830395 0.000000 39 H 3.164184 4.713444 2.454640 0.000000 40 H 4.993427 6.183433 6.090261 4.956631 0.000000 41 H 4.535132 6.302391 4.815647 2.503486 4.302640 42 H 6.467758 7.226497 4.536983 5.388229 4.703639 43 H 6.827654 5.588286 6.718540 8.400809 9.375071 44 H 7.335234 8.394377 3.709958 4.758053 7.205002 45 H 8.026149 6.748364 7.500528 9.376278 11.218920 46 H 5.569767 4.982431 4.337212 6.054040 9.507589 47 H 9.765319 8.558175 8.841853 10.813948 13.319398 48 H 7.888280 7.263619 6.398459 8.119462 11.935397 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531269 7.666840 0.000000 44 H 5.920342 4.170250 9.359245 0.000000 45 H 11.718166 9.246040 2.271327 10.118313 0.000000 46 H 8.531363 7.926984 4.798472 7.359533 4.300287 47 H 13.268188 11.104836 4.721839 11.245069 2.456556 48 H 10.575621 10.055079 6.354236 8.860009 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566491628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3350 3019. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000199 -0.000000808 -0.000000574 2 9 0.000000056 -0.000000885 -0.000000050 3 9 0.000000070 -0.000000078 -0.000000110 4 8 -0.000000147 0.000000251 0.000000151 5 7 -0.000000187 -0.000000371 0.000000919 6 7 -0.000000160 -0.000000048 -0.000000332 7 7 -0.000000271 -0.000000005 0.000000991 8 7 -0.000000242 -0.000000539 0.000001361 9 7 -0.000000281 0.000001153 0.000000179 10 6 0.000000042 -0.000000107 0.000000108 11 6 0.000000134 -0.000000163 -0.000000420 12 6 -0.000000004 -0.000000401 0.000000311 13 6 0.000000080 -0.000000072 -0.000000207 14 6 0.000000204 0.000000264 -0.000000794 15 6 0.000000305 -0.000000156 -0.000000589 16 6 -0.000000026 -0.000000454 -0.000000264 17 6 -0.000000053 0.000000312 0.000000093 18 6 -0.000000066 -0.000000120 -0.000000441 19 6 0.000000028 -0.000000474 -0.000000208 20 6 -0.000000077 0.000000285 0.000000077 21 6 -0.000000129 -0.000000761 0.000000951 22 6 0.000000153 -0.000000646 -0.000000341 23 6 0.000000111 -0.000000082 -0.000000094 24 6 0.000000135 0.000000137 -0.000000219 25 6 -0.000000330 0.000000035 0.000001327 26 6 0.000000262 0.000000025 -0.000000325 27 6 -0.000000084 0.000000601 -0.000000264 28 6 -0.000000040 0.000000260 -0.000000257 29 6 0.000000036 0.000000848 -0.000000000 30 6 -0.000000015 0.000000680 -0.000000007 31 6 0.000000026 0.000001011 -0.000000035 32 1 0.000000255 -0.000000461 -0.000000587 33 1 -0.000000046 -0.000000390 0.000000385 34 1 0.000000036 -0.000000742 0.000000199 35 1 0.000000096 0.000000543 -0.000000663 36 1 0.000000164 0.000000311 -0.000000803 37 1 0.000000238 0.000000169 -0.000001112 38 1 -0.000000154 0.000000381 0.000000436 39 1 -0.000000043 0.000000633 0.000000131 40 1 0.000000143 -0.000000787 -0.000000254 41 1 -0.000000070 0.000000607 0.000000090 42 1 -0.000000117 -0.000000991 0.000000889 43 1 0.000000240 -0.000000811 -0.000000504 44 1 -0.000000392 0.000000188 0.000001586 45 1 0.000000120 -0.000000347 -0.000000421 46 1 -0.000000073 0.000000679 -0.000000092 47 1 0.000000015 0.000000143 -0.000000280 48 1 -0.000000142 0.000001183 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001586 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000056 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 DE= -2.77D-11 DEPred=-6.12D-12 R= 4.53D+00 Trust test= 4.53D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.29522735D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 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 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.687251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801159 2.573665 2 9 0 -3.571813 -1.088435 1.762075 3 9 0 -7.055756 -1.114345 -1.388151 4 8 0 -0.881493 0.248940 -1.298829 5 7 0 -2.097694 2.061156 0.693433 6 7 0 1.545449 -1.031313 0.247031 7 7 0 -1.780917 2.763222 -0.430089 8 7 0 -3.429264 3.811262 0.714030 9 7 0 8.644188 1.043178 -1.642081 10 6 0 -1.567085 -0.226787 -0.158139 11 6 0 -0.895876 -1.588493 0.252274 12 6 0 -1.417774 0.807711 0.993753 13 6 0 -3.056457 -0.467854 -0.479198 14 6 0 -0.813847 -2.555118 -0.943456 15 6 0 0.473756 -1.417743 0.869463 16 6 0 -3.985251 -0.883653 0.479317 17 6 0 -3.549057 -0.283557 -1.777165 18 6 0 2.657254 -1.002423 1.071295 19 6 0 -5.327667 -1.107728 0.209037 20 6 0 -4.888878 -0.495664 -2.100926 21 6 0 -3.082335 2.703241 1.354401 22 6 0 2.414602 -1.387449 2.368534 23 6 0 -5.757331 -0.904311 -1.097023 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610163 3.797928 -0.369597 26 6 0 5.138487 -0.616792 1.258708 27 6 0 4.007941 -0.103749 -0.816664 28 6 0 6.344634 -0.202504 0.711601 29 6 0 5.210079 0.312395 -1.373802 30 6 0 6.390326 0.267282 -0.612929 31 6 0 7.633467 0.695273 -1.181395 32 1 0 -1.542248 -2.027672 1.017398 33 1 0 -0.355614 1.018405 1.134295 34 1 0 -1.835898 0.425652 1.924259 35 1 0 -0.157224 -2.147935 -1.712957 36 1 0 -1.803882 -2.721144 -1.375109 37 1 0 -0.415029 -3.519416 -0.617075 38 1 0 -1.049489 1.210157 -1.366277 39 1 0 -2.849500 0.027235 -2.543514 40 1 0 -6.008125 -1.427819 0.988355 41 1 0 -5.258935 -0.349804 -3.109121 42 1 0 -3.501923 2.336899 2.280672 43 1 0 3.102668 -1.446923 3.198616 44 1 0 -2.616090 4.564914 -1.131401 45 1 0 5.127372 -0.983323 2.279621 46 1 0 3.094391 -0.070019 -1.398061 47 1 0 7.254709 -0.241896 1.300138 48 1 0 5.242808 0.673998 -2.395833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456580 0.000000 3 F 8.782205 4.697069 0.000000 4 O 4.676224 4.289001 6.323611 0.000000 5 N 5.154892 3.637987 6.244933 2.955061 0.000000 6 N 2.575969 5.337133 8.755653 3.149410 4.799493 7 N 6.022561 4.779974 6.616445 2.808075 1.362184 8 N 7.241520 5.012560 6.467783 4.820050 2.199176 9 N 9.388879 12.859344 15.849531 9.564896 11.039879 10 C 3.913958 2.906646 5.694401 1.413340 2.498281 11 C 2.854686 3.112907 6.392178 2.404639 3.867678 12 C 3.742965 2.970787 6.415187 2.419867 1.457261 13 C 5.059765 2.382020 4.151933 2.432294 2.947912 14 C 3.923027 4.132485 6.421450 2.827297 5.063364 15 C 1.768805 4.155939 7.866539 3.052216 4.329675 16 C 5.260101 1.363208 3.601203 3.752050 3.504371 17 C 6.303255 3.629678 3.624704 2.761930 3.702431 18 C 2.554503 6.267842 10.020178 4.439158 5.669023 19 C 6.559984 2.344210 2.353157 4.886990 4.550736 20 C 7.441400 4.124174 2.363510 4.154146 4.704942 21 C 6.039664 3.844814 6.154969 4.231658 1.348581 22 C 1.725638 6.024480 10.191906 5.195340 5.921119 23 C 7.526507 3.603447 1.347137 5.014430 5.039114 24 C 4.000754 7.643285 11.181129 5.223397 6.599254 25 C 7.163519 5.417134 6.703073 4.055501 2.099770 26 C 4.730119 8.737571 12.488115 6.597776 7.736489 27 C 4.997736 8.066732 11.124446 4.925793 6.651766 28 C 6.107512 10.011208 13.594517 7.514156 8.740560 29 C 6.318624 9.429617 12.348543 6.092364 7.793277 30 C 6.798877 10.330673 13.539091 7.304118 8.773314 31 C 8.227313 11.721942 14.801714 8.527458 10.003804 32 H 2.781433 2.357083 6.084374 3.314283 4.139081 33 H 3.353849 3.895744 7.470159 2.605517 2.077626 34 H 3.475211 2.309148 6.371074 3.366068 2.063575 35 H 4.395666 4.985760 6.983091 2.537928 5.222317 36 H 4.792826 3.953889 5.492191 3.110952 5.218773 37 H 3.807222 4.640615 7.104800 3.857834 5.974243 38 H 5.275998 4.629495 6.440422 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339113 3.896136 40 H 6.953450 2.578651 2.616024 5.858761 5.248943 41 H 8.398248 5.207735 2.602850 4.774688 5.501418 42 H 5.941745 3.465075 6.164502 4.902964 2.137105 43 H 2.458085 6.836729 11.150903 6.243117 6.754727 44 H 8.099242 6.422302 7.213220 4.654513 3.141266 45 H 4.460954 8.715200 12.723928 7.101424 7.999151 46 H 4.925316 7.447275 10.203735 3.989892 5.989491 47 H 6.807331 10.869388 14.586895 8.555311 9.650885 48 H 7.140770 9.904135 12.468692 6.236277 8.083980 6 7 8 9 10 6 N 0.000000 7 N 5.091335 0.000000 8 N 6.958190 2.263724 0.000000 9 N 7.633109 10.635332 12.608799 0.000000 10 C 3.240262 3.009956 4.531472 10.396394 0.000000 11 C 2.504106 4.492921 5.982360 10.076066 1.572642 12 C 3.566552 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474084 4.457983 11.854982 1.542537 14 C 3.050495 5.429872 7.079440 10.143482 2.570061 15 C 1.298182 4.924718 6.526885 8.894939 2.576699 16 C 5.537545 4.357270 4.733544 12.950511 2.585603 17 C 5.532676 3.771445 4.794575 12.265957 2.559820 18 C 1.384325 6.010955 7.768198 6.884059 4.467455 19 C 6.873646 5.288872 5.296737 14.257130 3.879800 20 C 6.870254 4.803276 5.348277 13.628002 3.857593 21 C 6.048930 2.209455 1.325951 12.216630 3.628888 22 C 2.320137 6.531671 7.994670 7.797482 4.856443 23 C 7.426521 5.450456 5.562053 14.542818 4.347264 24 C 2.461847 6.697400 8.586073 5.409885 5.568063 25 C 6.400853 1.327376 1.358438 11.656255 4.163059 26 C 3.755694 7.883824 9.659747 4.843554 6.864711 27 C 2.838255 6.471463 8.542972 4.846807 5.615133 28 C 4.892333 8.724882 10.565956 3.518451 7.959418 29 C 4.226365 7.468010 9.551930 3.521239 6.906411 30 C 5.089077 8.545896 10.523544 2.596356 7.985695 31 C 6.487331 9.668065 11.648435 1.163970 9.303086 32 H 3.334677 5.010473 6.143779 10.966605 2.150742 33 H 2.933023 2.742839 4.174207 9.418350 2.165306 34 H 4.045906 3.318163 3.932662 11.087485 2.198709 35 H 2.826216 5.329315 7.218626 9.362323 2.845343 36 H 4.087161 5.565237 7.048312 11.108716 2.785481 37 H 3.283414 6.432118 8.037182 10.194965 3.518417 38 H 3.789546 1.955363 4.093502 9.699038 1.947386 39 H 5.312556 3.618572 5.026588 11.573659 2.720135 40 H 7.600214 6.119321 5.845832 15.090238 4.741282 41 H 7.617602 5.381892 5.939584 14.049535 4.727915 42 H 6.399728 3.239110 2.152531 12.829252 4.032850 43 H 3.362963 7.398798 8.745732 7.767972 5.879042 44 H 7.108885 2.106050 2.152872 11.809203 5.000805 45 H 4.118725 8.312855 9.932529 5.643974 7.164550 46 H 2.455531 5.721263 7.879299 5.665598 4.826111 47 H 5.858999 9.678169 11.441980 3.498389 8.941525 48 H 4.854202 7.586943 9.732344 3.503402 7.224495 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176883 3.117257 1.397962 3.856926 4.507794 17 C 3.586202 3.662133 1.400478 3.651908 4.947125 18 C 3.693102 4.459646 5.944433 4.303327 2.231790 19 C 4.458001 4.424020 2.457947 4.878293 5.847117 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663141 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091410 5.112154 2.804804 5.214095 6.554169 24 C 4.957893 5.563963 7.076569 5.360068 3.595841 25 C 5.686742 3.495985 4.290465 6.627010 6.184582 26 C 6.194405 6.714460 8.378521 6.636032 4.748974 27 C 5.233977 5.791956 7.081820 5.410631 4.130384 28 C 7.386267 7.832951 9.479922 7.714782 5.997410 29 C 6.598499 7.055430 8.351330 6.685470 5.518910 30 C 7.568435 7.989988 9.476287 7.744372 6.327922 31 C 8.945428 9.309611 10.775918 9.054213 7.741596 32 H 1.093659 2.838213 2.639254 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781359 1.089330 2.839846 4.260677 3.137707 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796261 3.771561 39 H 3.774077 3.895028 2.132919 3.656859 4.977993 40 H 5.167467 5.105776 3.433306 5.655371 6.482979 41 H 5.645317 5.738287 3.432396 5.414085 7.059276 42 H 5.129774 2.887603 3.960046 6.446129 5.647554 43 H 4.968836 5.511732 7.240146 5.807233 3.512404 44 H 6.537439 4.479823 5.093922 7.346990 7.024442 45 H 6.384033 6.906532 8.651696 6.939513 4.881947 46 H 4.577292 5.181777 6.231814 4.653676 3.718300 47 H 8.327268 8.741139 10.466004 8.688286 6.895609 48 H 7.057958 7.474658 8.593899 7.015672 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866497 0.000000 19 C 1.387567 2.790647 8.032032 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800900 4.352643 6.837761 4.569121 5.043400 22 C 6.691865 7.346470 1.374757 8.042661 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941563 7.844905 1.474388 9.298041 9.216257 25 C 4.952648 4.418291 7.270847 5.637828 5.159940 26 C 9.160855 9.208745 2.518006 10.530110 10.575910 27 C 8.135043 7.619915 2.489249 9.445296 8.997572 28 C 10.354923 10.202237 3.790253 11.718131 11.583956 29 C 9.456144 8.788647 3.771493 10.750173 10.157293 30 C 10.496201 10.022485 4.287725 11.826987 11.402485 31 C 11.842532 11.241080 5.720094 13.159601 12.612413 32 H 2.750740 3.857305 4.323177 3.978585 4.823995 33 H 4.149829 4.513289 3.628372 5.486151 5.771442 34 H 2.902044 4.139859 4.791175 4.181590 5.135331 35 H 4.588928 3.870989 4.121352 5.613338 5.026834 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571193 4.651744 4.315642 5.534682 5.600019 38 H 4.050796 2.940722 4.957541 5.114392 4.265025 39 H 3.355168 1.083172 6.667187 3.873757 2.151364 40 H 2.155750 3.873558 8.676210 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721618 4.830637 7.109790 4.414801 5.398654 43 H 7.612520 8.387924 2.218439 8.951156 9.636122 44 H 5.844304 4.979469 7.978424 6.428708 5.631606 45 H 9.289290 9.603520 2.749891 10.658828 10.943137 46 H 7.369387 6.657681 2.675478 8.636588 8.025445 47 H 11.288149 11.233561 4.665551 12.659240 12.613419 48 H 9.790292 8.865469 4.638583 11.031538 10.203241 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116592 8.889544 0.000000 24 C 7.804304 2.546450 9.844817 0.000000 25 C 2.096058 7.722290 5.704811 7.931751 0.000000 26 C 8.866437 3.040589 11.151278 1.406466 9.065469 27 C 7.928728 3.785777 9.802043 1.406135 7.695600 28 C 9.885560 4.426587 12.256476 2.431518 9.867160 29 C 9.051153 4.970839 11.038164 2.431243 8.620531 30 C 9.976752 5.237713 12.213621 2.813532 9.671271 31 C 11.193329 6.646524 13.486261 4.245917 10.733938 32 H 4.986680 4.229907 4.847643 5.704626 6.082912 33 H 3.212807 3.871121 6.152574 4.633057 3.882065 34 H 2.658149 4.642355 5.125874 6.040114 4.151326 35 H 6.441962 4.883769 5.769504 4.927686 6.570755 36 H 6.205532 5.795620 4.359814 6.424047 6.645258 37 H 7.051432 4.633136 5.967354 5.385287 7.643519 38 H 3.709967 5.718068 5.167905 5.629193 3.182080 39 H 4.733811 7.337596 3.378697 7.476984 4.359051 40 H 5.075421 8.535153 2.164661 10.006485 6.379546 41 H 5.829383 9.484966 2.145790 9.896381 5.632465 42 H 1.080850 6.991691 5.196261 8.194218 3.154959 43 H 7.673282 1.079819 9.861366 2.953571 8.536806 44 H 3.140449 8.543303 6.307217 8.497086 1.081040 45 H 9.046882 2.744148 11.396698 2.166607 9.473551 46 H 7.308828 4.047836 8.896047 2.148702 6.968550 47 H 10.748547 5.087279 13.247580 3.414328 10.789991 48 H 9.353614 5.911642 11.188432 3.414062 8.691014 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733629 4.909794 6.823680 6.145400 7.008900 34 H 7.083198 6.476371 8.293746 7.780477 8.610062 35 H 6.262568 4.725531 7.206757 5.914068 7.064966 36 H 7.717628 6.398430 8.780445 7.641859 8.755378 37 H 6.541049 5.591894 7.645935 6.848156 7.787936 38 H 6.965583 5.254144 7.809369 6.323625 7.537068 39 H 8.870153 7.072741 9.756058 8.149010 9.442413 40 H 11.179348 10.263178 12.416466 11.595526 12.615825 41 H 11.280762 9.549392 12.217300 10.632502 11.929671 42 H 9.188329 8.482235 10.289083 9.661924 10.512508 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627885 8.110071 10.315983 8.910196 9.992696 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271139 0.000000 34 H 9.969285 2.632001 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483430 4.864426 4.903143 1.774367 38 H 8.700173 4.050710 2.602132 3.472969 3.491863 39 H 10.592178 4.314122 4.552820 4.598601 3.559430 40 H 13.975276 4.506076 6.160860 4.660338 6.484496 41 H 13.077550 5.801479 6.627302 6.136239 5.586591 42 H 11.776151 4.948299 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722180 5.433227 5.936487 44 H 10.955822 7.016599 4.777117 5.203772 7.172627 45 H 4.590951 6.867875 5.948262 7.113270 6.724876 46 H 4.608234 5.582586 4.415883 5.965840 3.871679 47 H 2.679506 8.980835 7.715756 9.136426 8.224870 48 H 2.681522 8.061399 6.627424 8.296562 6.131066 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830393 0.000000 39 H 3.164187 4.713444 2.454635 0.000000 40 H 4.993427 6.183438 6.090260 4.956631 0.000000 41 H 4.535134 6.302393 4.815643 2.503486 4.302640 42 H 6.467757 7.226498 4.536983 5.388226 4.703641 43 H 6.827653 5.588284 6.718537 8.400805 9.375083 44 H 7.335238 8.394378 3.709959 4.758053 7.205006 45 H 8.026167 6.748394 7.500502 9.376265 11.218923 46 H 5.569746 4.982399 4.337235 6.054037 9.507596 47 H 9.765331 8.558196 8.841829 10.813933 13.319399 48 H 7.888264 7.263595 6.398473 8.119456 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666848 0.000000 44 H 5.920343 4.170250 9.359243 0.000000 45 H 11.718159 9.246004 2.271322 10.118260 0.000000 46 H 8.531357 7.927022 4.798476 7.359572 4.300288 47 H 13.268176 11.104808 4.721838 11.245020 2.456555 48 H 10.575611 10.055110 6.354240 8.860039 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694284 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563973103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1644 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3164 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000207 -0.000000763 -0.000000583 2 9 0.000000221 -0.000000813 -0.000000395 3 9 0.000000021 -0.000000102 -0.000000128 4 8 0.000000039 0.000000469 0.000000124 5 7 -0.000000125 -0.000000387 0.000000606 6 7 0.000000285 0.000000105 -0.000000370 7 7 -0.000000168 0.000000013 0.000000954 8 7 -0.000000322 -0.000000472 0.000001416 9 7 -0.000000009 0.000001242 0.000000055 10 6 -0.000000022 -0.000000030 -0.000000105 11 6 0.000000125 -0.000000153 -0.000000494 12 6 -0.000000079 -0.000000479 0.000000360 13 6 -0.000000036 -0.000000084 0.000000183 14 6 0.000000120 0.000000231 -0.000000759 15 6 -0.000000023 -0.000000319 -0.000000308 16 6 0.000000150 -0.000000484 0.000000019 17 6 -0.000000048 0.000000302 -0.000000040 18 6 0.000000244 -0.000000166 -0.000000350 19 6 0.000000139 -0.000000482 -0.000000152 20 6 -0.000000005 0.000000327 -0.000000037 21 6 -0.000000239 -0.000000589 0.000001079 22 6 0.000000185 -0.000000535 -0.000000615 23 6 -0.000000053 -0.000000091 -0.000000085 24 6 -0.000000013 0.000000138 -0.000000320 25 6 -0.000000283 -0.000000221 0.000001377 26 6 -0.000000083 -0.000000054 -0.000000317 27 6 0.000000029 0.000000550 0.000000004 28 6 0.000000096 0.000000254 -0.000000203 29 6 -0.000000165 0.000000853 -0.000000048 30 6 -0.000000075 0.000000697 -0.000000127 31 6 -0.000000208 0.000000938 0.000000087 32 1 0.000000093 -0.000000445 -0.000000578 33 1 -0.000000056 -0.000000410 0.000000363 34 1 -0.000000007 -0.000000802 0.000000258 35 1 0.000000116 0.000000547 -0.000000664 36 1 0.000000154 0.000000306 -0.000000804 37 1 0.000000250 0.000000172 -0.000001098 38 1 -0.000000129 0.000000355 0.000000480 39 1 -0.000000127 0.000000586 0.000000118 40 1 0.000000128 -0.000000783 -0.000000258 41 1 -0.000000073 0.000000612 0.000000062 42 1 -0.000000118 -0.000001037 0.000000905 43 1 0.000000169 -0.000000802 -0.000000550 44 1 -0.000000392 0.000000146 0.000001611 45 1 0.000000151 -0.000000355 -0.000000465 46 1 -0.000000020 0.000000706 -0.000000077 47 1 0.000000080 0.000000125 -0.000000251 48 1 -0.000000123 0.000001185 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001611 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000058 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= -2.18D-11 DEPred=-6.69D-12 R= 3.26D+00 Trust test= 3.26D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.66572426D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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3.13250 D84 -0.00825 -0.00000 0.00000 -0.00000 -0.00000 -0.00825 D85 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00109 D86 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13630 D87 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D88 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05555 0.00000 0.00000 0.00003 0.00003 -3.05552 D90 0.08702 0.00000 0.00000 0.00003 0.00003 0.08705 D91 0.09066 0.00000 0.00000 0.00003 0.00003 0.09069 D92 -3.04996 0.00000 0.00000 0.00003 0.00003 -3.04992 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01176 0.00000 0.00000 0.00000 0.00000 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 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 0.000019 0.000004 NO Predicted change in Energy=-6.437719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801146 2.573667 2 9 0 -3.571803 -1.088430 1.762076 3 9 0 -7.055757 -1.114358 -1.388139 4 8 0 -0.881493 0.248943 -1.298835 5 7 0 -2.097697 2.061159 0.693425 6 7 0 1.545451 -1.031311 0.247031 7 7 0 -1.780924 2.763222 -0.430099 8 7 0 -3.429272 3.811262 0.714020 9 7 0 8.644193 1.043174 -1.642074 10 6 0 -1.567085 -0.226784 -0.158143 11 6 0 -0.895875 -1.588489 0.252273 12 6 0 -1.417774 0.807716 0.993747 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813845 -2.555117 -0.943454 15 6 0 0.473756 -1.417737 0.869464 16 6 0 -3.985246 -0.883652 0.479319 17 6 0 -3.549060 -0.283563 -1.777166 18 6 0 2.657254 -1.002420 1.071296 19 6 0 -5.327662 -1.107732 0.209045 20 6 0 -4.888882 -0.495674 -2.100922 21 6 0 -3.082338 2.703244 1.354394 22 6 0 2.414600 -1.387439 2.368537 23 6 0 -5.757331 -0.904319 -1.097015 24 6 0 3.950185 -0.573005 0.507603 25 6 0 -2.610173 3.797926 -0.369609 26 6 0 5.138494 -0.616828 1.258700 27 6 0 4.007939 -0.103718 -0.816651 28 6 0 6.344642 -0.202541 0.711594 29 6 0 5.210078 0.312425 -1.373787 30 6 0 6.390329 0.267279 -0.612924 31 6 0 7.633471 0.695269 -1.181389 32 1 0 -1.542249 -2.027665 1.017397 33 1 0 -0.355614 1.018413 1.134286 34 1 0 -1.835896 0.425658 1.924254 35 1 0 -0.157221 -2.147936 -1.712956 36 1 0 -1.803880 -2.721144 -1.375108 37 1 0 -0.415027 -3.519413 -0.617071 38 1 0 -1.049492 1.210159 -1.366284 39 1 0 -2.849507 0.027228 -2.543519 40 1 0 -6.008117 -1.427822 0.988365 41 1 0 -5.258942 -0.349819 -3.109116 42 1 0 -3.501922 2.336903 2.280667 43 1 0 3.102665 -1.446907 3.198621 44 1 0 -2.616104 4.564909 -1.131415 45 1 0 5.127382 -0.983388 2.279602 46 1 0 3.094385 -0.069963 -1.398040 47 1 0 7.254722 -0.241960 1.300123 48 1 0 5.242803 0.674054 -2.395810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456566 0.000000 3 F 8.782196 4.697070 0.000000 4 O 4.676225 4.288998 6.323615 0.000000 5 N 5.154888 3.637982 6.244932 2.955060 0.000000 6 N 2.575969 5.337125 8.755653 3.149414 4.799497 7 N 6.022560 4.779969 6.616444 2.808074 1.362184 8 N 7.241516 5.012556 6.467782 4.820050 2.199176 9 N 9.388878 12.859336 15.849538 9.564900 11.039885 10 C 3.913957 2.906642 5.694401 1.413340 2.498280 11 C 2.854686 3.112901 6.392174 2.404640 3.867677 12 C 3.742962 2.970781 6.415185 2.419867 1.457260 13 C 5.059761 2.382019 4.151933 2.432296 2.947910 14 C 3.923028 4.132481 6.421448 2.827299 5.063364 15 C 1.768805 4.155929 7.866535 3.052219 4.329675 16 C 5.260092 1.363207 3.601203 3.752051 3.504368 17 C 6.303253 3.629678 3.624705 2.761934 3.702431 18 C 2.554503 6.267833 10.020177 4.439162 5.669027 19 C 6.559973 2.344211 2.353157 4.886992 4.550733 20 C 7.441396 4.124174 2.363510 4.154150 4.704943 21 C 6.039659 3.844811 6.154968 4.231659 1.348581 22 C 1.725638 6.024468 10.191901 5.195343 5.921120 23 C 7.526500 3.603448 1.347137 5.014433 5.039113 24 C 4.000753 7.643276 11.181130 5.223402 6.599260 25 C 7.163517 5.417129 6.703070 4.055500 2.099770 26 C 4.730118 8.737566 12.488116 6.597786 7.736512 27 C 4.997735 8.066720 11.124449 4.925791 6.651753 28 C 6.107512 10.011203 13.594520 7.514166 8.740581 29 C 6.318623 9.429605 12.348547 6.092362 7.793267 30 C 6.798876 10.330665 13.539096 7.304123 8.773320 31 C 8.227312 11.721934 14.801720 8.527462 10.003810 32 H 2.781433 2.357074 6.084366 3.314283 4.139078 33 H 3.353848 3.895738 7.470157 2.605516 2.077627 34 H 3.475204 2.309142 6.371071 3.366068 2.063576 35 H 4.395667 4.985757 6.983093 2.537931 5.222318 36 H 4.792828 3.953888 5.492189 3.110953 5.218772 37 H 3.807224 4.640609 7.104796 3.857836 5.974242 38 H 5.275998 4.629492 6.440425 0.978115 2.462791 39 H 6.519097 4.506057 4.508953 2.339119 3.896139 40 H 6.953437 2.578652 2.616024 5.858763 5.248939 41 H 8.398245 5.207735 2.602850 4.774693 5.501419 42 H 5.941737 3.465072 6.164501 4.902964 2.137105 43 H 2.458085 6.836716 11.150896 6.243118 6.754725 44 H 8.099240 6.422297 7.213217 4.654511 3.141266 45 H 4.460954 8.715198 12.723928 7.101438 7.999187 46 H 4.925314 7.447259 10.203736 3.989880 5.989460 47 H 6.807331 10.869385 14.586899 8.555323 9.650916 48 H 7.140769 9.904122 12.468697 6.236271 8.083958 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635343 12.608809 0.000000 10 C 3.240264 3.009954 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404142 1.555421 13 C 4.692808 3.474081 4.457981 11.854985 1.542536 14 C 3.050494 5.429871 7.079439 10.143483 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537542 4.357266 4.733541 12.950510 2.585602 17 C 5.532680 3.771444 4.794575 12.265966 2.559821 18 C 1.384324 6.010963 7.768204 6.884059 4.467457 19 C 6.873643 5.288869 5.296734 14.257131 3.879799 20 C 6.870257 4.803275 5.348277 13.628012 3.857593 21 C 6.048933 2.209455 1.325951 12.216636 3.628888 22 C 2.320137 6.531675 7.994671 7.797481 4.856444 23 C 7.426521 5.450454 5.562051 14.542824 4.347263 24 C 2.461847 6.697411 8.586082 5.409885 5.568066 25 C 6.400859 1.327376 1.358438 11.656269 4.163057 26 C 3.755693 7.883853 9.659776 4.843555 6.864719 27 C 2.838256 6.471453 8.542958 4.846807 5.615128 28 C 4.892332 8.724909 10.565984 3.518451 7.959425 29 C 4.226366 7.468002 9.551919 3.521239 6.906408 30 C 5.089077 8.545908 10.523553 2.596356 7.985697 31 C 6.487330 9.668076 11.648445 1.163970 9.303088 32 H 3.334678 5.010470 6.143775 10.966606 2.150741 33 H 2.933026 2.742840 4.174207 9.418351 2.165306 34 H 4.045905 3.318163 3.932661 11.087484 2.198709 35 H 2.826216 5.329316 7.218627 9.362324 2.845344 36 H 4.087161 5.565234 7.048311 11.108717 2.785481 37 H 3.283412 6.432117 8.037181 10.194965 3.518417 38 H 3.789552 1.955362 4.093502 9.699045 1.947386 39 H 5.312563 3.618573 5.026590 11.573673 2.720137 40 H 7.600210 6.119318 5.845828 15.090236 4.741281 41 H 7.617606 5.381892 5.939584 14.049549 4.727916 42 H 6.399728 3.239110 2.152532 12.829254 4.032850 43 H 3.362963 7.398800 8.745730 7.767971 5.879041 44 H 7.108892 2.106050 2.152872 11.809221 5.000802 45 H 4.118722 8.312897 9.932575 5.643975 7.164561 46 H 2.455534 5.721231 7.879265 5.665598 4.826099 47 H 5.858997 9.678207 11.442021 3.498389 8.941534 48 H 4.854203 7.586922 9.732318 3.503402 7.224488 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176879 3.117254 1.397962 3.856924 4.507789 17 C 3.586202 3.662134 1.400478 3.651908 4.947126 18 C 3.693103 4.459648 5.944433 4.303326 2.231790 19 C 4.457997 4.424017 2.457947 4.878291 5.847112 20 C 4.761919 4.829533 2.447150 4.710303 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464746 22 C 3.934240 4.625564 6.236000 4.770284 2.452552 23 C 5.091406 5.112153 2.804804 5.214093 6.554166 24 C 4.957893 5.563966 7.076571 5.360067 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194403 6.714475 8.378526 6.636022 4.748972 27 C 5.233979 5.791944 7.081818 5.410641 4.130385 28 C 7.386265 7.832964 9.479928 7.714774 5.997410 29 C 6.598500 7.055420 8.351329 6.685479 5.518911 30 C 7.568435 7.989990 9.476289 7.744372 6.327921 31 C 8.945428 9.309613 10.775921 9.054213 7.741596 32 H 1.093659 2.838211 2.639250 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260676 3.137704 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236627 2.422259 2.762345 3.796263 3.771564 39 H 3.774078 3.895031 2.132920 3.656861 4.977997 40 H 5.167462 5.105772 3.433306 5.655368 6.482972 41 H 5.645316 5.738288 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647552 43 H 4.968837 5.511730 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093917 7.346988 7.024444 45 H 6.384030 6.906558 8.651703 6.939496 4.881944 46 H 4.577295 5.181751 6.231808 4.653697 3.718301 47 H 8.327266 8.741159 10.466012 8.688274 6.895608 48 H 7.057961 7.474640 8.593896 7.015687 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669884 6.866501 0.000000 19 C 1.387567 2.790647 8.032027 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800897 4.352644 6.837764 4.569118 5.043400 22 C 6.691859 7.346471 1.374756 8.042653 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844911 1.474387 9.298039 9.216262 25 C 4.952643 4.418289 7.270855 5.637825 5.159938 26 C 9.160855 9.208754 2.518005 10.530109 10.575916 27 C 8.135038 7.619919 2.489249 9.445292 8.997577 28 C 10.354924 10.202247 3.790253 11.718132 11.583964 29 C 9.456140 8.788653 3.771492 10.750170 10.157299 30 C 10.496199 10.022492 4.287724 11.826987 11.402493 31 C 11.842531 11.241089 5.720094 13.159601 12.612423 32 H 2.750733 3.857301 4.323177 3.978576 4.823988 33 H 4.149826 4.513291 3.628376 5.486148 5.771442 34 H 2.902040 4.139859 4.791174 4.181586 5.135331 35 H 4.588928 3.870992 4.121352 5.613339 5.026838 36 H 3.402005 3.024749 5.370347 4.186846 3.872565 37 H 4.571189 4.651743 4.315640 5.534678 5.600017 38 H 4.050796 2.940726 4.957547 5.114393 4.265029 39 H 3.355168 1.083172 6.667195 3.873757 2.151364 40 H 2.155750 3.873558 8.676204 1.082967 3.415448 41 H 3.845016 2.168451 8.975963 3.404313 1.083824 42 H 3.721616 4.830638 7.109790 4.414799 5.398654 43 H 7.612512 8.387924 2.218439 8.951146 9.636120 44 H 5.844299 4.979466 7.978434 6.428704 5.631604 45 H 9.289292 9.603529 2.749890 10.658828 10.943143 46 H 7.369379 6.657682 2.675478 8.636583 8.025448 47 H 11.288151 11.233572 4.665551 12.659242 12.613429 48 H 9.790286 8.865473 4.638582 11.031535 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116591 8.889539 0.000000 24 C 7.804310 2.546449 9.844818 0.000000 25 C 2.096058 7.722293 5.704808 7.931762 0.000000 26 C 8.866460 3.040589 11.151280 1.406465 9.065500 27 C 7.928714 3.785775 9.802044 1.406135 7.695589 28 C 9.885582 4.426587 12.256481 2.431518 9.867191 29 C 9.051141 4.970837 11.038167 2.431243 8.620523 30 C 9.976758 5.237712 12.213625 2.813532 9.671284 31 C 11.193334 6.646523 13.486267 4.245917 10.733952 32 H 4.986677 4.229908 4.847635 5.704626 6.082908 33 H 3.212807 3.871122 6.152573 4.633061 3.882066 34 H 2.658149 4.642351 5.125872 6.040113 4.151326 35 H 6.441964 4.883770 5.769506 4.927685 6.570756 36 H 6.205532 5.795621 4.359813 6.424046 6.645255 37 H 7.051431 4.633137 5.967351 5.385285 7.643518 38 H 3.709967 5.718071 5.167908 5.629201 3.182079 39 H 4.733814 7.337601 3.378697 7.476994 4.359051 40 H 5.075418 8.535143 2.164661 10.006480 6.379542 41 H 5.829385 9.484966 2.145790 9.896388 5.632465 42 H 1.080850 6.991687 5.196261 8.194219 3.154959 43 H 7.673278 1.079819 9.861360 2.953570 8.536807 44 H 3.140449 8.543307 6.307214 8.497100 1.081039 45 H 9.046920 2.744149 11.396700 2.166607 9.473597 46 H 7.308795 4.047833 8.896046 2.148702 6.968517 47 H 10.748580 5.087279 13.247585 3.414328 10.790035 48 H 9.353588 5.911640 11.188435 3.414062 8.690990 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733648 4.909779 6.823696 6.145387 7.008902 34 H 7.083210 6.476358 8.293756 7.780465 8.610060 35 H 6.262558 4.725542 7.206749 5.914077 7.064967 36 H 7.717619 6.398439 8.780438 7.641868 8.755379 37 H 6.541033 5.591908 7.645922 6.848168 7.787935 38 H 6.965601 5.254139 7.809387 6.323622 7.537076 39 H 8.870166 7.072749 9.756072 8.149019 9.442426 40 H 11.179344 10.263173 12.416464 11.595521 12.615822 41 H 11.280771 9.549400 12.217311 10.632512 11.929682 42 H 9.188348 8.482218 10.289101 9.661909 10.512509 43 H 2.932051 4.329675 4.271319 5.333231 5.317428 44 H 9.627920 8.110062 10.316019 8.910190 9.992713 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969284 2.631999 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483430 4.864427 4.903141 1.774367 38 H 8.700181 4.050710 2.602131 3.472969 3.491866 39 H 10.592191 4.314120 4.552823 4.598603 3.559435 40 H 13.975274 4.506067 6.160856 4.660333 6.484496 41 H 13.077563 5.801473 6.627303 6.136239 5.586595 42 H 11.776153 4.948296 3.598869 2.560377 6.873852 43 H 6.655946 5.164324 4.722179 5.433222 5.936488 44 H 10.955839 7.016595 4.777118 5.203772 7.172628 45 H 4.590951 6.867871 5.948294 7.113292 6.724859 46 H 4.608234 5.582590 4.415850 5.965815 3.871703 47 H 2.679506 8.980833 7.715780 9.136443 8.224858 48 H 2.681522 8.061402 6.627401 8.296543 6.131083 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830395 0.000000 39 H 3.164185 4.713444 2.454640 0.000000 40 H 4.993426 6.183432 6.090261 4.956631 0.000000 41 H 4.535132 6.302391 4.815648 2.503486 4.302640 42 H 6.467757 7.226496 4.536983 5.388229 4.703638 43 H 6.827654 5.588286 6.718539 8.400809 9.375070 44 H 7.335234 8.394376 3.709958 4.758052 7.205001 45 H 8.026150 6.748365 7.500527 9.376278 11.218919 46 H 5.569765 4.982428 4.337215 6.054041 9.507589 47 H 9.765320 8.558176 8.841852 10.813949 13.319398 48 H 7.888278 7.263616 6.398461 8.119463 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531269 7.666840 0.000000 44 H 5.920341 4.170250 9.359245 0.000000 45 H 11.718166 9.246038 2.271327 10.118311 0.000000 46 H 8.531364 7.926989 4.798472 7.359539 4.300287 47 H 13.268188 11.104836 4.721839 11.245069 2.456556 48 H 10.575622 10.055084 6.354236 8.860016 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566604335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1279 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 4.29D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000189 -0.000000797 -0.000000605 2 9 -0.000000003 -0.000000876 -0.000000138 3 9 0.000000013 -0.000000085 -0.000000123 4 8 -0.000000183 0.000000236 0.000000154 5 7 -0.000000143 -0.000000404 0.000000933 6 7 -0.000000065 -0.000000013 -0.000000336 7 7 -0.000000322 0.000000015 0.000001031 8 7 -0.000000229 -0.000000525 0.000001342 9 7 -0.000000179 0.000001189 0.000000131 10 6 0.000000029 -0.000000100 0.000000116 11 6 0.000000137 -0.000000165 -0.000000433 12 6 0.000000010 -0.000000385 0.000000334 13 6 0.000000024 -0.000000082 -0.000000267 14 6 0.000000199 0.000000256 -0.000000802 15 6 0.000000197 -0.000000217 -0.000000520 16 6 0.000000060 -0.000000464 -0.000000160 17 6 -0.000000001 0.000000314 0.000000138 18 6 0.000000024 -0.000000117 -0.000000397 19 6 0.000000064 -0.000000477 -0.000000155 20 6 -0.000000033 0.000000303 0.000000038 21 6 -0.000000127 -0.000000762 0.000000929 22 6 0.000000155 -0.000000632 -0.000000408 23 6 0.000000101 -0.000000082 -0.000000104 24 6 0.000000075 0.000000141 -0.000000263 25 6 -0.000000329 0.000000059 0.000001304 26 6 0.000000264 0.000000029 -0.000000338 27 6 0.000000004 0.000000622 -0.000000268 28 6 -0.000000003 0.000000321 -0.000000403 29 6 0.000000144 0.000000832 0.000000094 30 6 0.000000013 0.000000711 -0.000000083 31 6 -0.000000306 0.000000894 0.000000126 32 1 0.000000269 -0.000000453 -0.000000597 33 1 -0.000000055 -0.000000387 0.000000385 34 1 0.000000044 -0.000000738 0.000000187 35 1 0.000000100 0.000000546 -0.000000669 36 1 0.000000170 0.000000313 -0.000000798 37 1 0.000000242 0.000000165 -0.000001113 38 1 -0.000000160 0.000000362 0.000000442 39 1 -0.000000047 0.000000635 0.000000134 40 1 0.000000127 -0.000000791 -0.000000249 41 1 -0.000000079 0.000000606 0.000000085 42 1 -0.000000115 -0.000000996 0.000000891 43 1 0.000000238 -0.000000811 -0.000000509 44 1 -0.000000394 0.000000188 0.000001594 45 1 0.000000116 -0.000000345 -0.000000399 46 1 -0.000000065 0.000000668 -0.000000088 47 1 -0.000000015 0.000000146 -0.000000273 48 1 -0.000000155 0.000001152 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001594 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000065 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= 9.55D-11 DEPred=-6.44D-12 R=-1.48D+01 Trust test=-1.48D+01 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.09364700D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 -0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 0.00001 0.00001 3.13392 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 -0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99644 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 1.09108 0.00000 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0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.467271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801166 2.573659 2 9 0 -3.571811 -1.088440 1.762074 3 9 0 -7.055759 -1.114340 -1.388148 4 8 0 -0.881495 0.248942 -1.298831 5 7 0 -2.097692 2.061155 0.693437 6 7 0 1.545449 -1.031314 0.247028 7 7 0 -1.780916 2.763222 -0.430084 8 7 0 -3.429262 3.811261 0.714038 9 7 0 8.644189 1.043177 -1.642079 10 6 0 -1.567086 -0.226788 -0.158140 11 6 0 -0.895876 -1.588494 0.252269 12 6 0 -1.417773 0.807709 0.993753 13 6 0 -3.056457 -0.467853 -0.479198 14 6 0 -0.813847 -2.555116 -0.943463 15 6 0 0.473756 -1.417746 0.869459 16 6 0 -3.985250 -0.883654 0.479317 17 6 0 -3.549059 -0.283553 -1.777164 18 6 0 2.657253 -1.002424 1.071293 19 6 0 -5.327667 -1.107728 0.209038 20 6 0 -4.888880 -0.495659 -2.100924 21 6 0 -3.082333 2.703239 1.354407 22 6 0 2.414601 -1.387454 2.368531 23 6 0 -5.757333 -0.904307 -1.097021 24 6 0 3.950183 -0.573004 0.507601 25 6 0 -2.610162 3.797929 -0.369590 26 6 0 5.138482 -0.616766 1.258717 27 6 0 4.007946 -0.103773 -0.816673 28 6 0 6.344629 -0.202479 0.711611 29 6 0 5.210085 0.312370 -1.373810 30 6 0 6.390326 0.267282 -0.612928 31 6 0 7.633467 0.695272 -1.181394 32 1 0 -1.542248 -2.027675 1.017392 33 1 0 -0.355612 1.018402 1.134294 34 1 0 -1.835896 0.425648 1.924259 35 1 0 -0.157224 -2.147932 -1.712964 36 1 0 -1.803882 -2.721141 -1.375117 37 1 0 -0.415029 -3.519415 -0.617085 38 1 0 -1.049490 1.210159 -1.366276 39 1 0 -2.849503 0.027241 -2.543514 40 1 0 -6.008124 -1.427820 0.988356 41 1 0 -5.258939 -0.349796 -3.109118 42 1 0 -3.501920 2.336895 2.280677 43 1 0 3.102667 -1.446933 3.198613 44 1 0 -2.616089 4.564916 -1.131392 45 1 0 5.127362 -0.983274 2.279638 46 1 0 3.094400 -0.070063 -1.398077 47 1 0 7.254700 -0.241850 1.300156 48 1 0 5.242818 0.673953 -2.395848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456577 0.000000 3 F 8.782204 4.697069 0.000000 4 O 4.676225 4.289001 6.323611 0.000000 5 N 5.154892 3.637988 6.244933 2.955061 0.000000 6 N 2.575968 5.337132 8.755654 3.149411 4.799492 7 N 6.022561 4.779975 6.616445 2.808075 1.362184 8 N 7.241520 5.012561 6.467783 4.820050 2.199176 9 N 9.388879 12.859343 15.849534 9.564898 11.039879 10 C 3.913958 2.906646 5.694401 1.413340 2.498281 11 C 2.854686 3.112907 6.392178 2.404639 3.867678 12 C 3.742965 2.970787 6.415186 2.419867 1.457261 13 C 5.059764 2.382020 4.151933 2.432294 2.947912 14 C 3.923027 4.132486 6.421452 2.827296 5.063365 15 C 1.768805 4.155937 7.866539 3.052218 4.329675 16 C 5.260099 1.363207 3.601203 3.752050 3.504372 17 C 6.303254 3.629678 3.624705 2.761929 3.702430 18 C 2.554503 6.267840 10.020179 4.439160 5.669021 19 C 6.559981 2.344210 2.353157 4.886990 4.550736 20 C 7.441399 4.124174 2.363510 4.154145 4.704942 21 C 6.039664 3.844816 6.154968 4.231658 1.348581 22 C 1.725638 6.024477 10.191905 5.195342 5.921118 23 C 7.526506 3.603447 1.347137 5.014430 5.039114 24 C 4.000754 7.643283 11.181130 5.223399 6.599252 25 C 7.163519 5.417136 6.703072 4.055501 2.099770 26 C 4.730119 8.737565 12.488114 6.597774 7.736474 27 C 4.997737 8.066736 11.124451 4.925801 6.651779 28 C 6.107512 10.011203 13.594516 7.514155 8.740547 29 C 6.318624 9.429620 12.348548 6.092371 7.793290 30 C 6.798877 10.330672 13.539093 7.304121 8.773313 31 C 8.227313 11.721940 14.801716 8.527460 10.003804 32 H 2.781432 2.357083 6.084374 3.314283 4.139082 33 H 3.353850 3.895744 7.470158 2.605517 2.077626 34 H 3.475210 2.309149 6.371073 3.366068 2.063575 35 H 4.395666 4.985761 6.983094 2.537927 5.222317 36 H 4.792826 3.953891 5.492194 3.110950 5.218773 37 H 3.807222 4.640615 7.104803 3.857833 5.974243 38 H 5.275998 4.629495 6.440422 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339112 3.896136 40 H 6.953447 2.578651 2.616024 5.858761 5.248943 41 H 8.398247 5.207735 2.602850 4.774688 5.501417 42 H 5.941745 3.465076 6.164501 4.902964 2.137105 43 H 2.458085 6.836726 11.150902 6.243119 6.754726 44 H 8.099242 6.422303 7.213220 4.654513 3.141266 45 H 4.460954 8.715190 12.723925 7.101419 7.999125 46 H 4.925316 7.447282 10.203742 3.989906 5.989519 47 H 6.807331 10.869380 14.586893 8.555307 9.650865 48 H 7.140771 9.904141 12.468698 6.236287 8.084002 6 7 8 9 10 6 N 0.000000 7 N 5.091335 0.000000 8 N 6.958188 2.263724 0.000000 9 N 7.633108 10.635332 12.608799 0.000000 10 C 3.240262 3.009956 4.531472 10.396394 0.000000 11 C 2.504106 4.492921 5.982361 10.076065 1.572642 12 C 3.566551 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474085 4.457984 11.854983 1.542537 14 C 3.050496 5.429872 7.079440 10.143482 2.570061 15 C 1.298182 4.924718 6.526885 8.894939 2.576699 16 C 5.537545 4.357270 4.733545 12.950511 2.585603 17 C 5.532677 3.771445 4.794575 12.265959 2.559820 18 C 1.384325 6.010954 7.768196 6.884059 4.467455 19 C 6.873646 5.288873 5.296737 14.257131 3.879800 20 C 6.870255 4.803275 5.348276 13.628005 3.857593 21 C 6.048928 2.209455 1.325951 12.216630 3.628888 22 C 2.320136 6.531671 7.994669 7.797483 4.856443 23 C 7.426522 5.450455 5.562053 14.542820 4.347263 24 C 2.461847 6.697399 8.586071 5.409885 5.568064 25 C 6.400852 1.327376 1.358438 11.656256 4.163060 26 C 3.755695 7.883809 9.659728 4.843554 6.864707 27 C 2.838254 6.471479 8.542988 4.846807 5.615139 28 C 4.892334 8.724868 10.565939 3.518450 7.959415 29 C 4.226364 7.468024 9.551946 3.521238 6.906416 30 C 5.089077 8.545897 10.523543 2.596356 7.985696 31 C 6.487330 9.668065 11.648435 1.163970 9.303086 32 H 3.334677 5.010474 6.143780 10.966605 2.150742 33 H 2.933021 2.742839 4.174207 9.418349 2.165306 34 H 4.045904 3.318163 3.932661 11.087484 2.198708 35 H 2.826217 5.329314 7.218626 9.362322 2.845344 36 H 4.087162 5.565236 7.048313 11.108715 2.785481 37 H 3.283415 6.432118 8.037183 10.194963 3.518417 38 H 3.789546 1.955363 4.093502 9.699039 1.947386 39 H 5.312558 3.618571 5.026587 11.573663 2.720135 40 H 7.600214 6.119322 5.845832 15.090238 4.741282 41 H 7.617604 5.381891 5.939582 14.049539 4.727915 42 H 6.399726 3.239110 2.152531 12.829251 4.032850 43 H 3.362963 7.398799 8.745732 7.767973 5.879042 44 H 7.108884 2.106050 2.152872 11.809204 5.000805 45 H 4.118726 8.312829 9.932497 5.643974 7.164542 46 H 2.455529 5.721295 7.879332 5.665597 4.826122 47 H 5.858999 9.678148 11.441953 3.498388 8.941519 48 H 4.854201 7.586969 9.732372 3.503401 7.224504 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098631 0.000000 15 C 1.511943 2.923351 3.896612 2.497643 0.000000 16 C 3.176883 3.117257 1.397962 3.856928 4.507794 17 C 3.586203 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459645 5.944433 4.303328 2.231791 19 C 4.458001 4.424020 2.457947 4.878295 5.847117 20 C 4.761921 4.829532 2.447150 4.710306 6.199298 21 C 4.941080 2.548306 3.663141 6.170619 5.464747 22 C 3.934239 4.625564 6.236001 4.770284 2.452552 23 C 5.091410 5.112154 2.804804 5.214097 6.554169 24 C 4.957893 5.563961 7.076570 5.360069 3.595842 25 C 5.686743 3.495986 4.290465 6.627010 6.184582 26 C 6.194406 6.714448 8.378518 6.636039 4.748974 27 C 5.233977 5.791966 7.081825 5.410624 4.130383 28 C 7.386267 7.832941 9.479920 7.714788 5.997411 29 C 6.598498 7.055438 8.351335 6.685464 5.518910 30 C 7.568435 7.989987 9.476288 7.744372 6.327922 31 C 8.945428 9.309610 10.775919 9.054212 7.741596 32 H 1.093659 2.838214 2.639254 2.157248 2.111438 33 H 2.804597 1.091937 3.479494 4.158977 2.587046 34 H 2.781360 1.089330 2.839846 4.260678 3.137706 35 H 2.172721 4.201322 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038340 1.093366 2.723374 38 H 3.236625 2.422259 2.762344 3.796261 3.771561 39 H 3.774077 3.895028 2.132919 3.656860 4.977994 40 H 5.167467 5.105776 3.433306 5.655373 6.482978 41 H 5.645318 5.738286 3.432396 5.414087 7.059277 42 H 5.129775 2.887603 3.960046 6.446130 5.647554 43 H 4.968836 5.511732 7.240146 5.807233 3.512404 44 H 6.537439 4.479823 5.093922 7.346990 7.024442 45 H 6.384036 6.906512 8.651690 6.939527 4.881948 46 H 4.577290 5.181799 6.231824 4.653661 3.718299 47 H 8.327269 8.741123 10.466000 8.688295 6.895610 48 H 7.057957 7.474674 8.593907 7.015661 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032031 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800900 4.352642 6.837758 4.569120 5.043399 22 C 6.691863 7.346470 1.374757 8.042659 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844907 1.474388 9.298041 9.216259 25 C 4.952649 4.418290 7.270846 5.637829 5.159939 26 C 9.160851 9.208745 2.518006 10.530106 10.575909 27 C 8.135047 7.619921 2.489249 9.445300 8.997578 28 C 10.354920 10.202237 3.790254 11.718129 11.583956 29 C 9.456148 8.788653 3.771493 10.750177 10.157298 30 C 10.496201 10.022487 4.287725 11.826988 11.402487 31 C 11.842532 11.241082 5.720094 13.159601 12.612416 32 H 2.750740 3.857305 4.323177 3.978585 4.823994 33 H 4.149829 4.513289 3.628370 5.486151 5.771441 34 H 2.902043 4.139859 4.791173 4.181589 5.135331 35 H 4.588930 3.870991 4.121354 5.613341 5.026837 36 H 3.402007 3.024751 5.370348 4.186850 3.872568 37 H 4.571194 4.651745 4.315644 5.534684 5.600020 38 H 4.050796 2.940722 4.957541 5.114392 4.265025 39 H 3.355168 1.083172 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721618 4.830636 7.109787 4.414801 5.398652 43 H 7.612518 8.387924 2.218439 8.951154 9.636122 44 H 5.844305 4.979469 7.978423 6.428709 5.631606 45 H 9.289283 9.603517 2.749891 10.658823 10.943135 46 H 7.369395 6.657690 2.675478 8.636596 8.025453 47 H 11.288143 11.233559 4.665551 12.659235 12.613418 48 H 9.790299 8.865477 4.638583 11.031544 10.203248 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116591 8.889543 0.000000 24 C 7.804302 2.546450 9.844818 0.000000 25 C 2.096058 7.722289 5.704810 7.931749 0.000000 26 C 8.866419 3.040588 11.151276 1.406466 9.065451 27 C 7.928743 3.785778 9.802047 1.406135 7.695617 28 C 9.885544 4.426587 12.256475 2.431518 9.867144 29 C 9.051166 4.970840 11.038168 2.431243 8.620548 30 C 9.976751 5.237714 12.213623 2.813532 9.671270 31 C 11.193328 6.646524 13.486263 4.245916 10.733939 32 H 4.986681 4.229907 4.847643 5.704626 6.082913 33 H 3.212807 3.871120 6.152573 4.633055 3.882065 34 H 2.658149 4.642353 5.125874 6.040111 4.151326 35 H 6.441962 4.883770 5.769506 4.927687 6.570755 36 H 6.205533 5.795621 4.359816 6.424048 6.645258 37 H 7.051433 4.633137 5.967356 5.385289 7.643519 38 H 3.709967 5.718068 5.167905 5.629193 3.182080 39 H 4.733810 7.337597 3.378697 7.476987 4.359050 40 H 5.075421 8.535151 2.164662 10.006484 6.379547 41 H 5.829382 9.484966 2.145790 9.896384 5.632465 42 H 1.080850 6.991689 5.196260 8.194214 3.154959 43 H 7.673281 1.079819 9.861365 2.953571 8.536806 44 H 3.140449 8.543302 6.307218 8.497085 1.081040 45 H 9.046851 2.744146 11.396694 2.166607 9.473521 46 H 7.308857 4.047837 8.896054 2.148702 6.968585 47 H 10.748523 5.087278 13.247577 3.414328 10.789966 48 H 9.353638 5.911643 11.188439 3.414062 8.691043 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404971 0.000000 31 C 3.728343 3.730401 2.459782 2.460979 1.432386 32 H 6.832354 6.153849 8.101091 7.535759 8.417274 33 H 5.733614 4.909806 6.823668 6.145409 7.008898 34 H 7.083186 6.476380 8.293735 7.780484 8.610060 35 H 6.262576 4.725523 7.206764 5.914061 7.064966 36 H 7.717635 6.398424 8.780451 7.641853 8.755378 37 H 6.541061 5.591883 7.645945 6.848146 7.787936 38 H 6.965576 5.254155 7.809364 6.323635 7.537070 39 H 8.870153 7.072748 9.756058 8.149016 9.442417 40 H 11.179344 10.263182 12.416463 11.595529 12.615825 41 H 11.280763 9.549398 12.217302 10.632508 11.929674 42 H 9.188311 8.482248 10.289067 9.661936 10.512506 43 H 2.932049 4.329680 4.271318 5.333236 5.317431 44 H 9.627867 8.110089 10.315967 8.910214 9.992696 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878329 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411513 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820532 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969284 2.632002 1.779506 0.000000 35 H 8.310310 3.063919 4.262852 4.761370 0.000000 36 H 10.038574 2.504685 4.730625 4.559517 1.776004 37 H 9.102764 2.483430 4.864426 4.903144 1.774367 38 H 8.700175 4.050710 2.602132 3.472969 3.491862 39 H 10.592181 4.314122 4.552819 4.598600 3.559432 40 H 13.975276 4.506076 6.160859 4.660338 6.484498 41 H 13.077554 5.801479 6.627301 6.136239 5.586594 42 H 11.776150 4.948301 3.598870 2.560378 6.873851 43 H 6.655948 5.164322 4.722180 5.433226 5.936487 44 H 10.955822 7.016600 4.777117 5.203772 7.172626 45 H 4.590950 6.867877 5.948238 7.113250 6.724890 46 H 4.608234 5.582584 4.415908 5.965858 3.871660 47 H 2.679506 8.980836 7.715737 9.136411 8.224880 48 H 2.681522 8.061397 6.627441 8.296576 6.131053 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830392 0.000000 39 H 3.164186 4.713444 2.454634 0.000000 40 H 4.993429 6.183439 6.090261 4.956631 0.000000 41 H 4.535136 6.302394 4.815643 2.503487 4.302640 42 H 6.467758 7.226499 4.536983 5.388225 4.703641 43 H 6.827653 5.588284 6.718538 8.400806 9.375080 44 H 7.335238 8.394378 3.709960 4.758053 7.205007 45 H 8.026180 6.748415 7.500489 9.376263 11.218916 46 H 5.569732 4.982376 4.337258 6.054047 9.507603 47 H 9.765341 8.558211 8.841819 10.813932 13.319394 48 H 7.888253 7.263577 6.398490 8.119464 11.935408 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531270 7.666846 0.000000 44 H 5.920342 4.170250 9.359244 0.000000 45 H 11.718158 9.245974 2.271318 10.118230 0.000000 46 H 8.531365 7.927049 4.798479 7.359608 4.300288 47 H 13.268177 11.104784 4.721836 11.244995 2.456555 48 H 10.575618 10.055133 6.354242 8.860071 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694284 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563688697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3257 511. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1453 732. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000268 -0.000000763 -0.000000529 2 9 0.000000282 -0.000000830 -0.000000276 3 9 0.000000135 -0.000000085 -0.000000100 4 8 0.000000066 0.000000486 0.000000149 5 7 -0.000000101 -0.000000415 0.000000530 6 7 0.000000248 0.000000106 -0.000000435 7 7 -0.000000159 0.000000015 0.000000990 8 7 -0.000000326 -0.000000451 0.000001419 9 7 -0.000000034 0.000001228 0.000000069 10 6 0.000000006 -0.000000005 -0.000000150 11 6 0.000000124 -0.000000173 -0.000000505 12 6 -0.000000099 -0.000000473 0.000000359 13 6 0.000000038 -0.000000085 0.000000283 14 6 0.000000113 0.000000257 -0.000000738 15 6 0.000000035 -0.000000277 -0.000000341 16 6 0.000000023 -0.000000474 -0.000000134 17 6 -0.000000118 0.000000296 -0.000000103 18 6 0.000000161 -0.000000199 -0.000000327 19 6 0.000000106 -0.000000473 -0.000000236 20 6 -0.000000049 0.000000304 0.000000019 21 6 -0.000000267 -0.000000566 0.000001121 22 6 0.000000178 -0.000000532 -0.000000577 23 6 -0.000000083 -0.000000104 -0.000000062 24 6 0.000000039 0.000000134 -0.000000278 25 6 -0.000000274 -0.000000248 0.000001345 26 6 -0.000000108 -0.000000069 -0.000000290 27 6 -0.000000067 0.000000524 0.000000034 28 6 0.000000082 0.000000202 -0.000000069 29 6 -0.000000277 0.000000876 -0.000000158 30 6 -0.000000018 0.000000685 -0.000000069 31 6 -0.000000024 0.000001012 -0.000000005 32 1 0.000000068 -0.000000460 -0.000000566 33 1 -0.000000046 -0.000000422 0.000000360 34 1 -0.000000003 -0.000000806 0.000000277 35 1 0.000000120 0.000000543 -0.000000667 36 1 0.000000145 0.000000304 -0.000000808 37 1 0.000000254 0.000000173 -0.000001094 38 1 -0.000000129 0.000000360 0.000000468 39 1 -0.000000123 0.000000589 0.000000107 40 1 0.000000143 -0.000000775 -0.000000273 41 1 -0.000000060 0.000000611 0.000000072 42 1 -0.000000122 -0.000001058 0.000000918 43 1 0.000000138 -0.000000801 -0.000000570 44 1 -0.000000392 0.000000143 0.000001610 45 1 0.000000153 -0.000000349 -0.000000509 46 1 -0.000000029 0.000000711 -0.000000081 47 1 0.000000095 0.000000124 -0.000000258 48 1 -0.000000113 0.000001208 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001610 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000066 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= -6.28D-11 DEPred=-1.47D-11 R= 4.28D+00 Trust test= 4.28D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.94228630D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -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 0.000188 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.233372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801144 2.573667 2 9 0 -3.571803 -1.088432 1.762075 3 9 0 -7.055756 -1.114358 -1.388142 4 8 0 -0.881492 0.248945 -1.298833 5 7 0 -2.097699 2.061159 0.693428 6 7 0 1.545451 -1.031311 0.247031 7 7 0 -1.780925 2.763223 -0.430095 8 7 0 -3.429274 3.811262 0.714024 9 7 0 8.644194 1.043169 -1.642077 10 6 0 -1.567085 -0.226783 -0.158143 11 6 0 -0.895875 -1.588488 0.252272 12 6 0 -1.417775 0.807716 0.993749 13 6 0 -3.056456 -0.467853 -0.479200 14 6 0 -0.813845 -2.555115 -0.943455 15 6 0 0.473757 -1.417736 0.869463 16 6 0 -3.985246 -0.883653 0.479318 17 6 0 -3.549060 -0.283561 -1.777166 18 6 0 2.657255 -1.002419 1.071296 19 6 0 -5.327662 -1.107733 0.209042 20 6 0 -4.888881 -0.495673 -2.100923 21 6 0 -3.082340 2.703243 1.354397 22 6 0 2.414600 -1.387437 2.368537 23 6 0 -5.757330 -0.904319 -1.097017 24 6 0 3.950186 -0.573005 0.507602 25 6 0 -2.610174 3.797927 -0.369605 26 6 0 5.138493 -0.616821 1.258702 27 6 0 4.007940 -0.103725 -0.816654 28 6 0 6.344641 -0.202535 0.711596 29 6 0 5.210079 0.312416 -1.373791 30 6 0 6.390330 0.267276 -0.612926 31 6 0 7.633472 0.695266 -1.181391 32 1 0 -1.542248 -2.027665 1.017397 33 1 0 -0.355616 1.018413 1.134289 34 1 0 -1.835898 0.425657 1.924256 35 1 0 -0.157221 -2.147934 -1.712957 36 1 0 -1.803879 -2.721142 -1.375109 37 1 0 -0.415026 -3.519412 -0.617072 38 1 0 -1.049492 1.210161 -1.366282 39 1 0 -2.849506 0.027231 -2.543518 40 1 0 -6.008117 -1.427824 0.988362 41 1 0 -5.258941 -0.349816 -3.109118 42 1 0 -3.501925 2.336901 2.280668 43 1 0 3.102665 -1.446905 3.198621 44 1 0 -2.616105 4.564911 -1.131410 45 1 0 5.127380 -0.983374 2.279606 46 1 0 3.094387 -0.069976 -1.398045 47 1 0 7.254720 -0.241949 1.300126 48 1 0 5.242806 0.674038 -2.395816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456567 0.000000 3 F 8.782197 4.697070 0.000000 4 O 4.676224 4.288998 6.323615 0.000000 5 N 5.154886 3.637983 6.244932 2.955060 0.000000 6 N 2.575969 5.337126 8.755653 3.149414 4.799498 7 N 6.022557 4.779969 6.616444 2.808074 1.362183 8 N 7.241514 5.012557 6.467782 4.820050 2.199176 9 N 9.388878 12.859338 15.849538 9.564900 11.039889 10 C 3.913956 2.906642 5.694401 1.413340 2.498280 11 C 2.854686 3.112901 6.392174 2.404640 3.867676 12 C 3.742960 2.970781 6.415185 2.419867 1.457260 13 C 5.059761 2.382019 4.151933 2.432296 2.947910 14 C 3.923029 4.132480 6.421447 2.827299 5.063364 15 C 1.768805 4.155930 7.866535 3.052218 4.329675 16 C 5.260092 1.363208 3.601203 3.752051 3.504368 17 C 6.303253 3.629678 3.624705 2.761934 3.702431 18 C 2.554503 6.267833 10.020177 4.439161 5.669028 19 C 6.559974 2.344211 2.353157 4.886992 4.550733 20 C 7.441396 4.124174 2.363510 4.154150 4.704943 21 C 6.039657 3.844811 6.154968 4.231659 1.348581 22 C 1.725638 6.024469 10.191901 5.195341 5.921118 23 C 7.526500 3.603448 1.347137 5.014434 5.039113 24 C 4.000753 7.643277 11.181130 5.223401 6.599262 25 C 7.163514 5.417130 6.703071 4.055500 2.099770 26 C 4.730118 8.737566 12.488116 6.597785 7.736510 27 C 4.997735 8.066722 11.124449 4.925792 6.651759 28 C 6.107512 10.011203 13.594520 7.514164 8.740580 29 C 6.318623 9.429607 12.348547 6.092364 7.793274 30 C 6.798876 10.330667 13.539095 7.304123 8.773323 31 C 8.227312 11.721935 14.801719 8.527462 10.003814 32 H 2.781434 2.357074 6.084366 3.314283 4.139078 33 H 3.353846 3.895738 7.470157 2.605515 2.077627 34 H 3.475203 2.309142 6.371071 3.366068 2.063576 35 H 4.395668 4.985756 6.983091 2.537931 5.222318 36 H 4.792828 3.953887 5.492188 3.110954 5.218772 37 H 3.807225 4.640608 7.104796 3.857836 5.974242 38 H 5.275997 4.629493 6.440425 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339119 3.896139 40 H 6.953438 2.578652 2.616023 5.858763 5.248940 41 H 8.398245 5.207735 2.602850 4.774694 5.501419 42 H 5.941736 3.465073 6.164501 4.902964 2.137105 43 H 2.458085 6.836716 11.150896 6.243117 6.754723 44 H 8.099238 6.422297 7.213218 4.654511 3.141266 45 H 4.460954 8.715197 12.723927 7.101435 7.999181 46 H 4.925314 7.447262 10.203737 3.989884 5.989470 47 H 6.807331 10.869385 14.586898 8.555321 9.650913 48 H 7.140769 9.904125 12.468696 6.236273 8.083968 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958195 2.263725 0.000000 9 N 7.633109 10.635346 12.608814 0.000000 10 C 3.240264 3.009954 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566556 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474081 4.457981 11.854986 1.542537 14 C 3.050494 5.429871 7.079439 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537542 4.357266 4.733541 12.950511 2.585602 17 C 5.532680 3.771444 4.794575 12.265965 2.559821 18 C 1.384325 6.010963 7.768204 6.884059 4.467457 19 C 6.873643 5.288870 5.296734 14.257131 3.879799 20 C 6.870257 4.803276 5.348277 13.628011 3.857593 21 C 6.048934 2.209455 1.325951 12.216641 3.628888 22 C 2.320137 6.531673 7.994669 7.797481 4.856443 23 C 7.426521 5.450454 5.562052 14.542824 4.347264 24 C 2.461847 6.697411 8.586083 5.409885 5.568066 25 C 6.400860 1.327376 1.358438 11.656273 4.163057 26 C 3.755693 7.883849 9.659774 4.843555 6.864718 27 C 2.838256 6.471459 8.542965 4.846807 5.615130 28 C 4.892332 8.724907 10.565983 3.518451 7.959425 29 C 4.226366 7.468009 9.551927 3.521239 6.906409 30 C 5.089077 8.545910 10.523557 2.596356 7.985698 31 C 6.487330 9.668079 11.648449 1.163970 9.303088 32 H 3.334678 5.010470 6.143775 10.966606 2.150741 33 H 2.933027 2.742840 4.174207 9.418354 2.165306 34 H 4.045907 3.318163 3.932662 11.087487 2.198709 35 H 2.826215 5.329316 7.218627 9.362322 2.845344 36 H 4.087161 5.565235 7.048311 11.108715 2.785481 37 H 3.283411 6.432118 8.037181 10.194962 3.518417 38 H 3.789552 1.955362 4.093502 9.699046 1.947386 39 H 5.312563 3.618573 5.026589 11.573672 2.720137 40 H 7.600210 6.119318 5.845829 15.090237 4.741281 41 H 7.617606 5.381893 5.939584 14.049547 4.727916 42 H 6.399730 3.239110 2.152532 12.829259 4.032850 43 H 3.362963 7.398798 8.745728 7.767971 5.879041 44 H 7.108892 2.106050 2.152872 11.809225 5.000802 45 H 4.118722 8.312890 9.932568 5.643975 7.164559 46 H 2.455533 5.721242 7.879277 5.665598 4.826103 47 H 5.858997 9.678202 11.442017 3.498389 8.941533 48 H 4.854203 7.586932 9.732330 3.503402 7.224491 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927610 3.098629 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176878 3.117254 1.397962 3.856923 4.507789 17 C 3.586202 3.662134 1.400478 3.651908 4.947126 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457996 4.424017 2.457947 4.878290 5.847112 20 C 4.761919 4.829533 2.447150 4.710303 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464746 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091406 5.112153 2.804804 5.214093 6.554166 24 C 4.957893 5.563967 7.076571 5.360067 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194404 6.714474 8.378525 6.636023 4.748973 27 C 5.233978 5.791949 7.081819 5.410638 4.130384 28 C 7.386266 7.832964 9.479927 7.714774 5.997410 29 C 6.598500 7.055425 8.351330 6.685476 5.518910 30 C 7.568435 7.989993 9.476290 7.744371 6.327921 31 C 8.945428 9.309616 10.775921 9.054211 7.741596 32 H 1.093659 2.838211 2.639250 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260676 3.137704 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236627 2.422259 2.762345 3.796263 3.771563 39 H 3.774079 3.895031 2.132920 3.656861 4.977997 40 H 5.167462 5.105772 3.433306 5.655367 6.482972 41 H 5.645316 5.738288 3.432396 5.414085 7.059276 42 H 5.129772 2.887603 3.960045 6.446128 5.647552 43 H 4.968836 5.511729 7.240143 5.807234 3.512404 44 H 6.537437 4.479822 5.093917 7.346988 7.024443 45 H 6.384030 6.906554 8.651702 6.939499 4.881945 46 H 4.577294 5.181759 6.231810 4.653691 3.718301 47 H 8.327266 8.741157 10.466011 8.688275 6.895608 48 H 7.057960 7.474647 8.593898 7.015682 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866501 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800897 4.352644 6.837765 4.569119 5.043400 22 C 6.691859 7.346471 1.374756 8.042653 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844911 1.474387 9.298039 9.216262 25 C 4.952644 4.418289 7.270855 5.637825 5.159938 26 C 9.160855 9.208753 2.518006 10.530109 10.575915 27 C 8.135039 7.619920 2.489249 9.445293 8.997577 28 C 10.354924 10.202246 3.790253 11.718132 11.583964 29 C 9.456141 8.788653 3.771493 10.750171 10.157299 30 C 10.496200 10.022492 4.287724 11.826987 11.402492 31 C 11.842531 11.241088 5.720094 13.159601 12.612422 32 H 2.750733 3.857301 4.323177 3.978576 4.823989 33 H 4.149826 4.513291 3.628376 5.486149 5.771442 34 H 2.902040 4.139859 4.791175 4.181586 5.135331 35 H 4.588927 3.870992 4.121352 5.613338 5.026837 36 H 3.402004 3.024749 5.370347 4.186845 3.872564 37 H 4.571189 4.651743 4.315640 5.534677 5.600017 38 H 4.050796 2.940726 4.957546 5.114394 4.265029 39 H 3.355168 1.083172 6.667194 3.873757 2.151364 40 H 2.155750 3.873558 8.676204 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721616 4.830638 7.109792 4.414799 5.398654 43 H 7.612512 8.387924 2.218439 8.951147 9.636120 44 H 5.844300 4.979466 7.978433 6.428705 5.631605 45 H 9.289291 9.603527 2.749890 10.658828 10.943142 46 H 7.369381 6.657683 2.675478 8.636584 8.025449 47 H 11.288151 11.233571 4.665551 12.659241 12.613427 48 H 9.790288 8.865474 4.638582 11.031536 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116591 8.889539 0.000000 24 C 7.804312 2.546449 9.844818 0.000000 25 C 2.096058 7.722291 5.704808 7.931763 0.000000 26 C 8.866458 3.040589 11.151280 1.406465 9.065497 27 C 7.928721 3.785775 9.802044 1.406135 7.695596 28 C 9.885581 4.426587 12.256480 2.431518 9.867189 29 C 9.051148 4.970838 11.038167 2.431243 8.620531 30 C 9.976762 5.237712 12.213625 2.813532 9.671286 31 C 11.193338 6.646523 13.486266 4.245917 10.733955 32 H 4.986676 4.229908 4.847635 5.704626 6.082908 33 H 3.212807 3.871120 6.152573 4.633063 3.882066 34 H 2.658149 4.642351 5.125872 6.040115 4.151326 35 H 6.441964 4.883770 5.769505 4.927685 6.570756 36 H 6.205531 5.795621 4.359812 6.424045 6.645255 37 H 7.051431 4.633137 5.967350 5.385284 7.643518 38 H 3.709967 5.718069 5.167908 5.629200 3.182079 39 H 4.733814 7.337601 3.378697 7.476993 4.359051 40 H 5.075418 8.535144 2.164661 10.006480 6.379543 41 H 5.829384 9.484966 2.145790 9.896387 5.632465 42 H 1.080850 6.991686 5.196260 8.194222 3.154959 43 H 7.673277 1.079819 9.861360 2.953570 8.536805 44 H 3.140449 8.543305 6.307215 8.497100 1.081039 45 H 9.046914 2.744149 11.396699 2.166607 9.473590 46 H 7.308806 4.047834 8.896047 2.148702 6.968529 47 H 10.748577 5.087279 13.247584 3.414328 10.790030 48 H 9.353599 5.911640 11.188435 3.414062 8.691002 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733646 4.909786 6.823696 6.145393 7.008905 34 H 7.083209 6.476363 8.293756 7.780471 8.610064 35 H 6.262560 4.725539 7.206750 5.914074 7.064965 36 H 7.717620 6.398437 8.780439 7.641865 8.755378 37 H 6.541035 5.591903 7.645923 6.848163 7.787933 38 H 6.965598 5.254142 7.809385 6.323625 7.537077 39 H 8.870164 7.072749 9.756070 8.149019 9.442425 40 H 11.179344 10.263174 12.416464 11.595523 12.615823 41 H 11.280770 9.549400 12.217310 10.632511 11.929681 42 H 9.188347 8.482225 10.289101 9.661917 10.512514 43 H 2.932051 4.329676 4.271319 5.333232 5.317429 44 H 9.627916 8.110069 10.316016 8.910197 9.992715 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271139 0.000000 34 H 9.969287 2.631998 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559515 1.776004 37 H 9.102762 2.483430 4.864426 4.903141 1.774367 38 H 8.700182 4.050710 2.602131 3.472970 3.491867 39 H 10.592190 4.314121 4.552823 4.598603 3.559435 40 H 13.975275 4.506067 6.160856 4.660333 6.484495 41 H 13.077562 5.801474 6.627303 6.136239 5.586594 42 H 11.776158 4.948295 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722177 5.433221 5.936489 44 H 10.955842 7.016595 4.777118 5.203772 7.172628 45 H 4.590951 6.867872 5.948289 7.113289 6.724862 46 H 4.608234 5.582589 4.415861 5.965823 3.871697 47 H 2.679506 8.980834 7.715777 9.136442 8.224860 48 H 2.681522 8.061401 6.627410 8.296551 6.131078 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830395 0.000000 39 H 3.164186 4.713445 2.454641 0.000000 40 H 4.993424 6.183431 6.090261 4.956631 0.000000 41 H 4.535132 6.302391 4.815648 2.503486 4.302640 42 H 6.467756 7.226496 4.536983 5.388228 4.703638 43 H 6.827654 5.588287 6.718537 8.400808 9.375071 44 H 7.335235 8.394377 3.709958 4.758052 7.205002 45 H 8.026153 6.748370 7.500522 9.376277 11.218919 46 H 5.569760 4.982420 4.337222 6.054042 9.507591 47 H 9.765321 8.558178 8.841849 10.813947 13.319398 48 H 7.888274 7.263609 6.398467 8.119464 11.935399 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666840 0.000000 44 H 5.920342 4.170250 9.359243 0.000000 45 H 11.718165 9.246033 2.271326 10.118303 0.000000 46 H 8.531364 7.927000 4.798473 7.359551 4.300287 47 H 13.268186 11.104834 4.721839 11.245063 2.456556 48 H 10.575621 10.055095 6.354237 8.860028 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566338170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3591 3036. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2407 727. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000075 -0.000000806 -0.000000646 2 9 -0.000000003 -0.000000882 -0.000000082 3 9 -0.000000078 -0.000000100 -0.000000142 4 8 -0.000000209 0.000000219 0.000000170 5 7 -0.000000219 -0.000000407 0.000001101 6 7 -0.000000354 -0.000000110 -0.000000191 7 7 -0.000000268 -0.000000063 0.000001002 8 7 -0.000000188 -0.000000584 0.000001328 9 7 -0.000000413 0.000001111 0.000000235 10 6 -0.000000032 -0.000000172 0.000000160 11 6 0.000000178 -0.000000138 -0.000000354 12 6 0.000000018 -0.000000409 0.000000294 13 6 -0.000000018 -0.000000062 -0.000000354 14 6 0.000000212 0.000000273 -0.000000799 15 6 0.000000375 -0.000000167 -0.000000691 16 6 0.000000150 -0.000000412 -0.000000319 17 6 0.000000070 0.000000301 0.000000283 18 6 -0.000000049 -0.000000068 -0.000000609 19 6 0.000000063 -0.000000493 -0.000000080 20 6 0.000000001 0.000000316 0.000000016 21 6 -0.000000055 -0.000000767 0.000000827 22 6 0.000000175 -0.000000678 -0.000000267 23 6 0.000000151 -0.000000065 -0.000000126 24 6 0.000000071 0.000000142 -0.000000256 25 6 -0.000000458 0.000000199 0.000001368 26 6 0.000000370 0.000000040 -0.000000303 27 6 -0.000000021 0.000000650 -0.000000372 28 6 -0.000000005 0.000000314 -0.000000371 29 6 0.000000120 0.000000824 0.000000082 30 6 -0.000000163 0.000000656 -0.000000007 31 6 0.000000163 0.000001052 -0.000000089 32 1 0.000000305 -0.000000441 -0.000000634 33 1 -0.000000071 -0.000000367 0.000000391 34 1 0.000000055 -0.000000711 0.000000156 35 1 0.000000078 0.000000526 -0.000000651 36 1 0.000000191 0.000000311 -0.000000795 37 1 0.000000234 0.000000172 -0.000001128 38 1 -0.000000155 0.000000351 0.000000439 39 1 -0.000000063 0.000000628 0.000000145 40 1 0.000000113 -0.000000799 -0.000000232 41 1 -0.000000089 0.000000607 0.000000073 42 1 -0.000000096 -0.000000971 0.000000854 43 1 0.000000328 -0.000000814 -0.000000417 44 1 -0.000000384 0.000000184 0.000001584 45 1 0.000000105 -0.000000362 -0.000000344 46 1 -0.000000074 0.000000663 -0.000000083 47 1 0.000000011 0.000000150 -0.000000265 48 1 -0.000000147 0.000001159 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001584 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000087 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= -2.73D-12 DEPred=-1.23D-11 R= 2.21D-01 Trust test= 2.21D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-7.88481920D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65784 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13735 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.069814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801169 2.573658 2 9 0 -3.571813 -1.088443 1.762072 3 9 0 -7.055758 -1.114335 -1.388154 4 8 0 -0.881494 0.248942 -1.298828 5 7 0 -2.097692 2.061153 0.693441 6 7 0 1.545449 -1.031315 0.247028 7 7 0 -1.780915 2.763222 -0.430078 8 7 0 -3.429261 3.811261 0.714045 9 7 0 8.644188 1.043176 -1.642083 10 6 0 -1.567086 -0.226788 -0.158139 11 6 0 -0.895876 -1.588496 0.252269 12 6 0 -1.417773 0.807706 0.993756 13 6 0 -3.056457 -0.467852 -0.479199 14 6 0 -0.813848 -2.555116 -0.943464 15 6 0 0.473756 -1.417748 0.869458 16 6 0 -3.985251 -0.883654 0.479315 17 6 0 -3.549057 -0.283550 -1.777164 18 6 0 2.657253 -1.002425 1.071292 19 6 0 -5.327668 -1.107727 0.209035 20 6 0 -4.888878 -0.495654 -2.100926 21 6 0 -3.082332 2.703237 1.354412 22 6 0 2.414601 -1.387457 2.368530 23 6 0 -5.757332 -0.904303 -1.097025 24 6 0 3.950183 -0.573004 0.507599 25 6 0 -2.610160 3.797930 -0.369583 26 6 0 5.138479 -0.616749 1.258722 27 6 0 4.007949 -0.103790 -0.816680 28 6 0 6.344626 -0.202462 0.711615 29 6 0 5.210087 0.312353 -1.373818 30 6 0 6.390326 0.267281 -0.612930 31 6 0 7.633466 0.695272 -1.181397 32 1 0 -1.542248 -2.027678 1.017392 33 1 0 -0.355613 1.018399 1.134299 34 1 0 -1.835897 0.425645 1.924261 35 1 0 -0.157225 -2.147931 -1.712965 36 1 0 -1.803883 -2.721140 -1.375118 37 1 0 -0.415030 -3.519415 -0.617088 38 1 0 -1.049489 1.210159 -1.366272 39 1 0 -2.849501 0.027245 -2.543513 40 1 0 -6.008126 -1.427820 0.988351 41 1 0 -5.258936 -0.349789 -3.109120 42 1 0 -3.501920 2.336892 2.280681 43 1 0 3.102668 -1.446937 3.198611 44 1 0 -2.616086 4.564918 -1.131383 45 1 0 5.127357 -0.983242 2.279648 46 1 0 3.094404 -0.070092 -1.398088 47 1 0 7.254694 -0.241819 1.300164 48 1 0 5.242822 0.673922 -2.395861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456580 0.000000 3 F 8.782206 4.697069 0.000000 4 O 4.676224 4.289001 6.323610 0.000000 5 N 5.154891 3.637988 6.244932 2.955061 0.000000 6 N 2.575968 5.337133 8.755654 3.149409 4.799492 7 N 6.022560 4.779975 6.616444 2.808076 1.362184 8 N 7.241519 5.012562 6.467782 4.820051 2.199176 9 N 9.388880 12.859345 15.849531 9.564896 11.039880 10 C 3.913957 2.906646 5.694401 1.413340 2.498281 11 C 2.854686 3.112908 6.392179 2.404639 3.867678 12 C 3.742964 2.970788 6.415186 2.419867 1.457261 13 C 5.059764 2.382020 4.151933 2.432294 2.947912 14 C 3.923027 4.132485 6.421452 2.827296 5.063365 15 C 1.768805 4.155939 7.866540 3.052216 4.329675 16 C 5.260101 1.363208 3.601203 3.752050 3.504372 17 C 6.303254 3.629678 3.624705 2.761929 3.702430 18 C 2.554503 6.267842 10.020179 4.439157 5.669020 19 C 6.559984 2.344210 2.353158 4.886989 4.550736 20 C 7.441400 4.124174 2.363510 4.154145 4.704941 21 C 6.039663 3.844816 6.154968 4.231659 1.348581 22 C 1.725638 6.024480 10.191907 5.195340 5.921117 23 C 7.526508 3.603447 1.347138 5.014429 5.039113 24 C 4.000754 7.643285 11.181129 5.223397 6.599251 25 C 7.163518 5.417136 6.703071 4.055502 2.099770 26 C 4.730119 8.737565 12.488113 6.597769 7.736464 27 C 4.997737 8.066740 11.124450 4.925803 6.651789 28 C 6.107512 10.011203 13.594514 7.514150 8.740538 29 C 6.318625 9.429624 12.348546 6.092372 7.793298 30 C 6.798878 10.330674 13.539092 7.304118 8.773314 31 C 8.227313 11.721943 14.801714 8.527458 10.003804 32 H 2.781432 2.357084 6.084377 3.314283 4.139082 33 H 3.353848 3.895745 7.470158 2.605517 2.077626 34 H 3.475210 2.309150 6.371074 3.366068 2.063575 35 H 4.395666 4.985760 6.983092 2.537927 5.222317 36 H 4.792826 3.953889 5.492193 3.110951 5.218773 37 H 3.807222 4.640615 7.104803 3.857833 5.974243 38 H 5.275996 4.629496 6.440421 0.978115 2.462791 39 H 6.519094 4.506057 4.508953 2.339111 3.896135 40 H 6.953450 2.578651 2.616024 5.858761 5.248943 41 H 8.398248 5.207735 2.602850 4.774687 5.501416 42 H 5.941745 3.465077 6.164501 4.902964 2.137105 43 H 2.458085 6.836729 11.150904 6.243117 6.754726 44 H 8.099241 6.422304 7.213219 4.654513 3.141266 45 H 4.460955 8.715189 12.723924 7.101412 7.999108 46 H 4.925317 7.447289 10.203741 3.989912 5.989538 47 H 6.807332 10.869379 14.586891 8.555300 9.650851 48 H 7.140772 9.904147 12.468697 6.236291 8.084018 6 7 8 9 10 6 N 0.000000 7 N 5.091334 0.000000 8 N 6.958188 2.263724 0.000000 9 N 7.633109 10.635332 12.608799 0.000000 10 C 3.240261 3.009956 4.531472 10.396394 0.000000 11 C 2.504106 4.492921 5.982361 10.076065 1.572642 12 C 3.566551 2.446062 3.625694 10.404141 1.555421 13 C 4.692806 3.474085 4.457984 11.854982 1.542537 14 C 3.050495 5.429872 7.079441 10.143482 2.570061 15 C 1.298182 4.924718 6.526885 8.894939 2.576698 16 C 5.537545 4.357270 4.733545 12.950511 2.585603 17 C 5.532675 3.771444 4.794575 12.265956 2.559820 18 C 1.384325 6.010952 7.768195 6.884060 4.467454 19 C 6.873646 5.288872 5.296737 14.257131 3.879800 20 C 6.870254 4.803274 5.348276 13.628001 3.857593 21 C 6.048928 2.209455 1.325951 12.216631 3.628888 22 C 2.320137 6.531669 7.994667 7.797484 4.856442 23 C 7.426521 5.450454 5.562053 14.542818 4.347263 24 C 2.461847 6.697397 8.586069 5.409885 5.568063 25 C 6.400851 1.327376 1.358438 11.656255 4.163060 26 C 3.755696 7.883797 9.659716 4.843554 6.864704 27 C 2.838254 6.471488 8.542999 4.846807 5.615141 28 C 4.892335 8.724858 10.565928 3.518451 7.959412 29 C 4.226364 7.468033 9.551956 3.521238 6.906418 30 C 5.089078 8.545895 10.523542 2.596356 7.985696 31 C 6.487331 9.668065 11.648434 1.163970 9.303086 32 H 3.334677 5.010474 6.143780 10.966605 2.150742 33 H 2.933021 2.742839 4.174206 9.418351 2.165306 34 H 4.045905 3.318163 3.932661 11.087486 2.198708 35 H 2.826217 5.329314 7.218626 9.362322 2.845343 36 H 4.087162 5.565237 7.048313 11.108714 2.785481 37 H 3.283415 6.432118 8.037183 10.194963 3.518417 38 H 3.789544 1.955364 4.093503 9.699037 1.947386 39 H 5.312555 3.618570 5.026587 11.573658 2.720134 40 H 7.600215 6.119321 5.845832 15.090239 4.741282 41 H 7.617602 5.381889 5.939582 14.049534 4.727915 42 H 6.399726 3.239110 2.152531 12.829252 4.032851 43 H 3.362963 7.398798 8.745731 7.767974 5.879042 44 H 7.108883 2.106050 2.152872 11.809202 5.000806 45 H 4.118728 8.312811 9.932476 5.643974 7.164537 46 H 2.455528 5.721316 7.879354 5.665598 4.826129 47 H 5.859000 9.678132 11.441936 3.498388 8.941514 48 H 4.854200 7.586985 9.732390 3.503402 7.224508 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896612 2.497643 0.000000 16 C 3.176883 3.117258 1.397962 3.856927 4.507795 17 C 3.586203 3.662132 1.400477 3.651909 4.947125 18 C 3.693103 4.459644 5.944432 4.303328 2.231791 19 C 4.458002 4.424020 2.457947 4.878295 5.847118 20 C 4.761921 4.829532 2.447149 4.710306 6.199298 21 C 4.941080 2.548306 3.663141 6.170619 5.464747 22 C 3.934239 4.625563 6.236001 4.770285 2.452552 23 C 5.091411 5.112154 2.804804 5.214096 6.554170 24 C 4.957893 5.563961 7.076569 5.360069 3.595842 25 C 5.686743 3.495986 4.290465 6.627011 6.184582 26 C 6.194407 6.714441 8.378515 6.636044 4.748975 27 C 5.233976 5.791974 7.081826 5.410619 4.130383 28 C 7.386268 7.832935 9.479917 7.714792 5.997411 29 C 6.598498 7.055445 8.351336 6.685460 5.518910 30 C 7.568436 7.989988 9.476287 7.744372 6.327922 31 C 8.945428 9.309612 10.775918 9.054212 7.741596 32 H 1.093659 2.838213 2.639255 2.157247 2.111438 33 H 2.804597 1.091937 3.479494 4.158977 2.587046 34 H 2.781360 1.089329 2.839846 4.260678 3.137707 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038340 1.093366 2.723374 38 H 3.236625 2.422259 2.762344 3.796261 3.771560 39 H 3.774077 3.895027 2.132919 3.656860 4.977993 40 H 5.167468 5.105776 3.433306 5.655372 6.482980 41 H 5.645318 5.738286 3.432395 5.414088 7.059276 42 H 5.129775 2.887603 3.960046 6.446130 5.647554 43 H 4.968836 5.511732 7.240146 5.807233 3.512405 44 H 6.537440 4.479823 5.093923 7.346990 7.024442 45 H 6.384038 6.906500 8.651686 6.939536 4.881950 46 H 4.577288 5.181814 6.231827 4.653650 3.718298 47 H 8.327270 8.741114 10.465996 8.688302 6.895610 48 H 7.057956 7.474685 8.593909 7.015653 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866496 0.000000 19 C 1.387567 2.790647 8.032032 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800900 4.352642 6.837758 4.569121 5.043398 22 C 6.691865 7.346469 1.374757 8.042661 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941563 7.844905 1.474388 9.298042 9.216257 25 C 4.952649 4.418290 7.270844 5.637829 5.159938 26 C 9.160849 9.208741 2.518007 10.530106 10.575906 27 C 8.135050 7.619920 2.489249 9.445301 8.997576 28 C 10.354919 10.202233 3.790254 11.718128 11.583953 29 C 9.456150 8.788652 3.771493 10.750178 10.157296 30 C 10.496201 10.022484 4.287725 11.826988 11.402484 31 C 11.842532 11.241079 5.720095 13.159601 12.612413 32 H 2.750742 3.857306 4.323177 3.978587 4.823996 33 H 4.149830 4.513289 3.628369 5.486151 5.771441 34 H 2.902044 4.139858 4.791173 4.181590 5.135331 35 H 4.588929 3.870990 4.121354 5.613339 5.026836 36 H 3.402006 3.024752 5.370348 4.186849 3.872568 37 H 4.571194 4.651745 4.315644 5.534684 5.600021 38 H 4.050796 2.940721 4.957538 5.114392 4.265024 39 H 3.355168 1.083172 6.667186 3.873757 2.151364 40 H 2.155750 3.873558 8.676211 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721619 4.830636 7.109787 4.414802 5.398653 43 H 7.612520 8.387924 2.218440 8.951156 9.636123 44 H 5.844305 4.979468 7.978421 6.428709 5.631605 45 H 9.289281 9.603513 2.749892 10.658821 10.943132 46 H 7.369399 6.657691 2.675478 8.636598 8.025453 47 H 11.288141 11.233554 4.665552 12.659234 12.613414 48 H 9.790302 8.865476 4.638583 11.031546 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116591 8.889544 0.000000 24 C 7.804301 2.546450 9.844817 0.000000 25 C 2.096058 7.722287 5.704810 7.931747 0.000000 26 C 8.866408 3.040588 11.151275 1.406466 9.065438 27 C 7.928753 3.785779 9.802047 1.406135 7.695627 28 C 9.885535 4.426587 12.256473 2.431518 9.867133 29 C 9.051176 4.970841 11.038168 2.431243 8.620557 30 C 9.976751 5.237714 12.213621 2.813532 9.671269 31 C 11.193328 6.646525 13.486261 4.245917 10.733938 32 H 4.986681 4.229907 4.847645 5.704626 6.082913 33 H 3.212806 3.871118 6.152573 4.633054 3.882065 34 H 2.658148 4.642353 5.125874 6.040112 4.151326 35 H 6.441962 4.883770 5.769505 4.927687 6.570755 36 H 6.205533 5.795621 4.359816 6.424048 6.645258 37 H 7.051433 4.633138 5.967357 5.385289 7.643519 38 H 3.709967 5.718066 5.167904 5.629190 3.182081 39 H 4.733810 7.337596 3.378697 7.476983 4.359050 40 H 5.075421 8.535154 2.164662 10.006485 6.379547 41 H 5.829381 9.484966 2.145790 9.896381 5.632463 42 H 1.080850 6.991689 5.196261 8.194214 3.154959 43 H 7.673281 1.079819 9.861366 2.953572 8.536805 44 H 3.140449 8.543300 6.307217 8.497082 1.081040 45 H 9.046833 2.744146 11.396693 2.166608 9.473499 46 H 7.308877 4.047838 8.896054 2.148702 6.968606 47 H 10.748508 5.087278 13.247575 3.414329 10.789948 48 H 9.353654 5.911644 11.188438 3.414062 8.691061 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404971 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832355 6.153848 8.101092 7.535758 8.417275 33 H 5.733606 4.909816 6.823662 6.145418 7.008900 34 H 7.083181 6.476388 8.293731 7.780492 8.610062 35 H 6.262581 4.725517 7.206768 5.914056 7.064966 36 H 7.717640 6.398419 8.780455 7.641849 8.755378 37 H 6.541069 5.591875 7.645951 6.848140 7.787936 38 H 6.965567 5.254159 7.809356 6.323638 7.537067 39 H 8.870148 7.072745 9.756053 8.149014 9.442412 40 H 11.179344 10.263184 12.416463 11.595531 12.615826 41 H 11.280760 9.549395 12.217298 10.632504 11.929670 42 H 9.188302 8.482258 10.289060 9.661945 10.512507 43 H 2.932048 4.329682 4.271318 5.333237 5.317432 44 H 9.627853 8.110099 10.315954 8.910223 9.992694 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411513 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969286 2.632002 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730625 4.559516 1.776004 37 H 9.102764 2.483430 4.864426 4.903144 1.774367 38 H 8.700172 4.050710 2.602132 3.472969 3.491862 39 H 10.592177 4.314123 4.552818 4.598600 3.559431 40 H 13.975277 4.506078 6.160860 4.660338 6.484497 41 H 13.077550 5.801481 6.627301 6.136239 5.586592 42 H 11.776151 4.948301 3.598870 2.560377 6.873851 43 H 6.655950 5.164322 4.722180 5.433227 5.936487 44 H 10.955820 7.016600 4.777117 5.203772 7.172627 45 H 4.590950 6.867879 5.948223 7.113239 6.724899 46 H 4.608234 5.582583 4.415928 5.965873 3.871648 47 H 2.679506 8.980838 7.715727 9.136403 8.224887 48 H 2.681522 8.061396 6.627455 8.296587 6.131045 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830392 0.000000 39 H 3.164188 4.713445 2.454633 0.000000 40 H 4.993428 6.183440 6.090260 4.956631 0.000000 41 H 4.535137 6.302395 4.815641 2.503487 4.302640 42 H 6.467758 7.226499 4.536983 5.388225 4.703642 43 H 6.827653 5.588285 6.718536 8.400804 9.375083 44 H 7.335239 8.394378 3.709960 4.758053 7.205006 45 H 8.026188 6.748430 7.500477 9.376258 11.218916 46 H 5.569722 4.982360 4.337269 6.054046 9.507606 47 H 9.765347 8.558222 8.841809 10.813926 13.319393 48 H 7.888245 7.263566 6.398498 8.119462 11.935411 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531270 7.666847 0.000000 44 H 5.920341 4.170250 9.359242 0.000000 45 H 11.718155 9.245956 2.271315 10.118208 0.000000 46 H 8.531363 7.927068 4.798481 7.359630 4.300288 47 H 13.268172 11.104770 4.721836 11.244975 2.456555 48 H 10.575615 10.055149 6.354244 8.860090 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694283 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563552213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 4.92D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2834 2640. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000260 -0.000000771 -0.000000563 2 9 0.000000274 -0.000000811 -0.000000412 3 9 0.000000137 -0.000000087 -0.000000102 4 8 0.000000103 0.000000522 0.000000118 5 7 -0.000000088 -0.000000374 0.000000432 6 7 0.000000396 0.000000142 -0.000000449 7 7 -0.000000156 0.000000059 0.000000958 8 7 -0.000000357 -0.000000420 0.000001430 9 7 0.000000101 0.000001275 0.000000005 10 6 0.000000029 0.000000027 -0.000000171 11 6 0.000000153 -0.000000182 -0.000000504 12 6 -0.000000098 -0.000000490 0.000000391 13 6 0.000000033 -0.000000099 0.000000370 14 6 0.000000101 0.000000242 -0.000000730 15 6 -0.000000097 -0.000000308 -0.000000224 16 6 0.000000016 -0.000000516 0.000000073 17 6 -0.000000125 0.000000309 -0.000000196 18 6 0.000000315 -0.000000203 -0.000000283 19 6 0.000000142 -0.000000469 -0.000000227 20 6 -0.000000062 0.000000310 -0.000000020 21 6 -0.000000312 -0.000000570 0.000001195 22 6 0.000000181 -0.000000482 -0.000000660 23 6 -0.000000117 -0.000000116 -0.000000037 24 6 0.000000016 0.000000141 -0.000000311 25 6 -0.000000204 -0.000000348 0.000001334 26 6 -0.000000214 -0.000000078 -0.000000325 27 6 -0.000000007 0.000000502 0.000000135 28 6 0.000000091 0.000000206 -0.000000082 29 6 -0.000000292 0.000000870 -0.000000134 30 6 -0.000000040 0.000000695 -0.000000116 31 6 -0.000000230 0.000000940 0.000000094 32 1 0.000000039 -0.000000452 -0.000000565 33 1 -0.000000047 -0.000000431 0.000000354 34 1 -0.000000013 -0.000000822 0.000000289 35 1 0.000000132 0.000000551 -0.000000679 36 1 0.000000130 0.000000301 -0.000000814 37 1 0.000000255 0.000000174 -0.000001090 38 1 -0.000000134 0.000000360 0.000000479 39 1 -0.000000124 0.000000589 0.000000090 40 1 0.000000150 -0.000000770 -0.000000285 41 1 -0.000000059 0.000000612 0.000000068 42 1 -0.000000134 -0.000001068 0.000000938 43 1 0.000000106 -0.000000797 -0.000000606 44 1 -0.000000394 0.000000142 0.000001612 45 1 0.000000163 -0.000000348 -0.000000530 46 1 -0.000000017 0.000000718 -0.000000083 47 1 0.000000103 0.000000119 -0.000000256 48 1 -0.000000107 0.000001206 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001612 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000088 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= 3.87D-11 DEPred=-2.07D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-8.64301409D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90972 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65784 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87030 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87041 0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 -0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 -0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13392 0.00000 0.00000 -0.00001 -0.00001 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78352 D6 -0.70596 0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 0.00000 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-0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.119966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801141 2.573667 2 9 0 -3.571802 -1.088433 1.762074 3 9 0 -7.055755 -1.114360 -1.388142 4 8 0 -0.881492 0.248947 -1.298833 5 7 0 -2.097700 2.061159 0.693429 6 7 0 1.545452 -1.031311 0.247031 7 7 0 -1.780927 2.763224 -0.430094 8 7 0 -3.429277 3.811261 0.714026 9 7 0 8.644196 1.043165 -1.642077 10 6 0 -1.567085 -0.226782 -0.158143 11 6 0 -0.895875 -1.588487 0.252272 12 6 0 -1.417776 0.807717 0.993749 13 6 0 -3.056456 -0.467852 -0.479200 14 6 0 -0.813844 -2.555114 -0.943456 15 6 0 0.473757 -1.417735 0.869463 16 6 0 -3.985245 -0.883653 0.479318 17 6 0 -3.549060 -0.283560 -1.777166 18 6 0 2.657255 -1.002418 1.071296 19 6 0 -5.327661 -1.107734 0.209042 20 6 0 -4.888881 -0.495673 -2.100924 21 6 0 -3.082342 2.703242 1.354398 22 6 0 2.414599 -1.387435 2.368537 23 6 0 -5.757330 -0.904320 -1.097018 24 6 0 3.950186 -0.573005 0.507602 25 6 0 -2.610177 3.797927 -0.369604 26 6 0 5.138494 -0.616821 1.258702 27 6 0 4.007941 -0.103727 -0.816655 28 6 0 6.344642 -0.202536 0.711596 29 6 0 5.210081 0.312413 -1.373792 30 6 0 6.390331 0.267275 -0.612926 31 6 0 7.633473 0.695263 -1.181392 32 1 0 -1.542248 -2.027664 1.017396 33 1 0 -0.355616 1.018414 1.134290 34 1 0 -1.835898 0.425657 1.924256 35 1 0 -0.157221 -2.147932 -1.712958 36 1 0 -1.803879 -2.721141 -1.375110 37 1 0 -0.415026 -3.519410 -0.617073 38 1 0 -1.049492 1.210163 -1.366281 39 1 0 -2.849507 0.027233 -2.543519 40 1 0 -6.008116 -1.427826 0.988362 41 1 0 -5.258941 -0.349816 -3.109118 42 1 0 -3.501927 2.336899 2.280669 43 1 0 3.102664 -1.446902 3.198622 44 1 0 -2.616108 4.564911 -1.131408 45 1 0 5.127380 -0.983372 2.279606 46 1 0 3.094388 -0.069979 -1.398046 47 1 0 7.254720 -0.241949 1.300126 48 1 0 5.242808 0.674034 -2.395817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456564 0.000000 3 F 8.782196 4.697070 0.000000 4 O 4.676223 4.288998 6.323615 0.000000 5 N 5.154885 3.637982 6.244932 2.955060 0.000000 6 N 2.575969 5.337125 8.755652 3.149414 4.799500 7 N 6.022556 4.779969 6.616444 2.808074 1.362183 8 N 7.241512 5.012556 6.467782 4.820050 2.199176 9 N 9.388879 12.859338 15.849538 9.564901 11.039892 10 C 3.913955 2.906642 5.694401 1.413340 2.498280 11 C 2.854686 3.112899 6.392174 2.404640 3.867676 12 C 3.742959 2.970780 6.415185 2.419867 1.457260 13 C 5.059760 2.382019 4.151933 2.432296 2.947909 14 C 3.923029 4.132478 6.421446 2.827300 5.063364 15 C 1.768805 4.155928 7.866535 3.052218 4.329675 16 C 5.260091 1.363207 3.601203 3.752051 3.504368 17 C 6.303252 3.629678 3.624705 2.761935 3.702431 18 C 2.554503 6.267832 10.020176 4.439161 5.669029 19 C 6.559972 2.344211 2.353157 4.886992 4.550733 20 C 7.441395 4.124174 2.363510 4.154151 4.704942 21 C 6.039655 3.844811 6.154967 4.231659 1.348581 22 C 1.725638 6.024467 10.191900 5.195341 5.921118 23 C 7.526499 3.603448 1.347137 5.014434 5.039113 24 C 4.000754 7.643276 11.181130 5.223402 6.599264 25 C 7.163513 5.417129 6.703071 4.055500 2.099770 26 C 4.730119 8.737565 12.488116 6.597785 7.736511 27 C 4.997735 8.066722 11.124449 4.925793 6.651763 28 C 6.107512 10.011203 13.594520 7.514165 8.740582 29 C 6.318623 9.429607 12.348547 6.092364 7.793277 30 C 6.798876 10.330666 13.539096 7.304123 8.773326 31 C 8.227312 11.721935 14.801720 8.527463 10.003817 32 H 2.781434 2.357072 6.084365 3.314283 4.139077 33 H 3.353844 3.895737 7.470157 2.605515 2.077627 34 H 3.475201 2.309141 6.371070 3.366068 2.063576 35 H 4.395669 4.985755 6.983091 2.537932 5.222318 36 H 4.792829 3.953885 5.492188 3.110954 5.218772 37 H 3.807226 4.640606 7.104795 3.857837 5.974242 38 H 5.275996 4.629492 6.440426 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339120 3.896139 40 H 6.953436 2.578652 2.616023 5.858763 5.248939 41 H 8.398244 5.207735 2.602850 4.774694 5.501418 42 H 5.941734 3.465072 6.164500 4.902964 2.137105 43 H 2.458085 6.836715 11.150896 6.243116 6.754722 44 H 8.099236 6.422297 7.213217 4.654511 3.141266 45 H 4.460954 8.715196 12.723927 7.101435 7.999182 46 H 4.925314 7.447262 10.203737 3.989885 5.989474 47 H 6.807331 10.869384 14.586898 8.555321 9.650915 48 H 7.140769 9.904125 12.468697 6.236274 8.083972 6 7 8 9 10 6 N 0.000000 7 N 5.091344 0.000000 8 N 6.958197 2.263725 0.000000 9 N 7.633109 10.635350 12.608819 0.000000 10 C 3.240264 3.009954 4.531471 10.396397 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566557 2.446062 3.625694 10.404148 1.555421 13 C 4.692808 3.474081 4.457980 11.854986 1.542536 14 C 3.050493 5.429871 7.079439 10.143481 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537542 4.357266 4.733541 12.950511 2.585602 17 C 5.532680 3.771444 4.794575 12.265966 2.559822 18 C 1.384325 6.010964 7.768205 6.884059 4.467457 19 C 6.873643 5.288869 5.296734 14.257132 3.879799 20 C 6.870257 4.803275 5.348276 13.628012 3.857594 21 C 6.048936 2.209456 1.325951 12.216645 3.628888 22 C 2.320137 6.531672 7.994669 7.797482 4.856443 23 C 7.426521 5.450454 5.562051 14.542824 4.347263 24 C 2.461847 6.697414 8.586086 5.409885 5.568066 25 C 6.400861 1.327376 1.358438 11.656278 4.163057 26 C 3.755693 7.883851 9.659775 4.843555 6.864718 27 C 2.838256 6.471463 8.542969 4.846807 5.615131 28 C 4.892332 8.724910 10.565985 3.518451 7.959425 29 C 4.226366 7.468013 9.551932 3.521239 6.906410 30 C 5.089077 8.545914 10.523561 2.596356 7.985699 31 C 6.487330 9.668083 11.648454 1.163970 9.303089 32 H 3.334678 5.010470 6.143774 10.966606 2.150741 33 H 2.933029 2.742840 4.174207 9.418357 2.165306 34 H 4.045907 3.318163 3.932661 11.087489 2.198709 35 H 2.826215 5.329316 7.218627 9.362321 2.845344 36 H 4.087160 5.565235 7.048310 11.108714 2.785481 37 H 3.283410 6.432118 8.037180 10.194961 3.518417 38 H 3.789553 1.955362 4.093502 9.699048 1.947386 39 H 5.312564 3.618573 5.026589 11.573673 2.720138 40 H 7.600209 6.119318 5.845828 15.090237 4.741281 41 H 7.617606 5.381892 5.939584 14.049548 4.727916 42 H 6.399731 3.239110 2.152532 12.829263 4.032850 43 H 3.362963 7.398797 8.745727 7.767971 5.879040 44 H 7.108894 2.106050 2.152872 11.809230 5.000802 45 H 4.118722 8.312891 9.932568 5.643975 7.164559 46 H 2.455533 5.721247 7.879281 5.665598 4.826104 47 H 5.858998 9.678204 11.442019 3.498389 8.941533 48 H 4.854203 7.586937 9.732335 3.503402 7.224492 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927610 3.098629 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176878 3.117254 1.397962 3.856922 4.507788 17 C 3.586202 3.662134 1.400478 3.651908 4.947126 18 C 3.693102 4.459650 5.944433 4.303326 2.231790 19 C 4.457996 4.424017 2.457947 4.878289 5.847111 20 C 4.761919 4.829533 2.447150 4.710303 6.199296 21 C 4.941079 2.548306 3.663139 6.170617 5.464746 22 C 3.934239 4.625563 6.235999 4.770285 2.452552 23 C 5.091406 5.112153 2.804804 5.214092 6.554165 24 C 4.957893 5.563969 7.076572 5.360066 3.595841 25 C 5.686741 3.495985 4.290460 6.627009 6.184583 26 C 6.194404 6.714475 8.378525 6.636023 4.748973 27 C 5.233978 5.791951 7.081820 5.410637 4.130384 28 C 7.386265 7.832965 9.479927 7.714774 5.997410 29 C 6.598499 7.055427 8.351331 6.685475 5.518910 30 C 7.568435 7.989995 9.476290 7.744370 6.327921 31 C 8.945428 9.309618 10.775922 9.054211 7.741596 32 H 1.093659 2.838210 2.639250 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781357 1.089330 2.839845 4.260676 3.137704 35 H 2.172721 4.201324 3.570769 1.090451 2.756849 36 H 2.180768 4.267716 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038337 1.093366 2.723373 38 H 3.236627 2.422259 2.762345 3.796264 3.771563 39 H 3.774079 3.895032 2.132920 3.656862 4.977997 40 H 5.167461 5.105772 3.433306 5.655365 6.482971 41 H 5.645316 5.738288 3.432396 5.414085 7.059276 42 H 5.129772 2.887603 3.960045 6.446128 5.647552 43 H 4.968836 5.511728 7.240143 5.807235 3.512404 44 H 6.537437 4.479822 5.093917 7.346988 7.024444 45 H 6.384030 6.906554 8.651701 6.939499 4.881945 46 H 4.577294 5.181762 6.231811 4.653690 3.718300 47 H 8.327266 8.741159 10.466011 8.688275 6.895608 48 H 7.057960 7.474650 8.593899 7.015681 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669884 6.866501 0.000000 19 C 1.387567 2.790647 8.032027 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800897 4.352644 6.837766 4.569118 5.043400 22 C 6.691858 7.346470 1.374756 8.042652 8.608841 23 C 2.371823 2.392573 8.690020 1.389886 1.388893 24 C 7.941560 7.844911 1.474387 9.298039 9.216262 25 C 4.952643 4.418289 7.270856 5.637825 5.159938 26 C 9.160854 9.208753 2.518006 10.530108 10.575916 27 C 8.135039 7.619920 2.489249 9.445293 8.997578 28 C 10.354924 10.202246 3.790253 11.718132 11.583964 29 C 9.456141 8.788654 3.771492 10.750172 10.157300 30 C 10.496200 10.022493 4.287724 11.826987 11.402493 31 C 11.842532 11.241089 5.720094 13.159602 12.612423 32 H 2.750732 3.857301 4.323177 3.978575 4.823988 33 H 4.149826 4.513291 3.628378 5.486148 5.771442 34 H 2.902039 4.139859 4.791176 4.181585 5.135330 35 H 4.588926 3.870992 4.121352 5.613337 5.026837 36 H 3.402003 3.024749 5.370346 4.186844 3.872564 37 H 4.571188 4.651743 4.315639 5.534676 5.600016 38 H 4.050796 2.940727 4.957547 5.114394 4.265030 39 H 3.355168 1.083172 6.667195 3.873757 2.151364 40 H 2.155750 3.873558 8.676203 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721616 4.830638 7.109792 4.414798 5.398653 43 H 7.612511 8.387924 2.218439 8.951146 9.636120 44 H 5.844299 4.979466 7.978435 6.428704 5.631604 45 H 9.289291 9.603528 2.749890 10.658827 10.943142 46 H 7.369381 6.657684 2.675477 8.636585 8.025449 47 H 11.288151 11.233571 4.665551 12.659241 12.613428 48 H 9.790289 8.865475 4.638582 11.031537 10.203248 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116591 8.889539 0.000000 24 C 7.804314 2.546449 9.844818 0.000000 25 C 2.096058 7.722291 5.704808 7.931765 0.000000 26 C 8.866460 3.040589 11.151280 1.406465 9.065499 27 C 7.928724 3.785775 9.802045 1.406135 7.695600 28 C 9.885584 4.426587 12.256480 2.431518 9.867192 29 C 9.051152 4.970838 11.038167 2.431243 8.620535 30 C 9.976765 5.237712 12.213625 2.813532 9.671290 31 C 11.193342 6.646523 13.486267 4.245917 10.733960 32 H 4.986676 4.229908 4.847634 5.704626 6.082907 33 H 3.212807 3.871120 6.152572 4.633065 3.882066 34 H 2.658149 4.642351 5.125871 6.040116 4.151326 35 H 6.441964 4.883771 5.769504 4.927684 6.570757 36 H 6.205531 5.795621 4.359811 6.424045 6.645255 37 H 7.051431 4.633138 5.967349 5.385283 7.643517 38 H 3.709968 5.718069 5.167909 5.629201 3.182079 39 H 4.733814 7.337601 3.378697 7.476994 4.359051 40 H 5.075417 8.535142 2.164661 10.006480 6.379542 41 H 5.829384 9.484966 2.145790 9.896388 5.632465 42 H 1.080850 6.991686 5.196260 8.194224 3.154959 43 H 7.673276 1.079819 9.861359 2.953570 8.536804 44 H 3.140449 8.543305 6.307214 8.497103 1.081039 45 H 9.046915 2.744149 11.396699 2.166607 9.473591 46 H 7.308810 4.047834 8.896048 2.148702 6.968533 47 H 10.748579 5.087279 13.247584 3.414328 10.790032 48 H 9.353604 5.911640 11.188436 3.414062 8.691008 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733648 4.909789 6.823698 6.145396 7.008907 34 H 7.083210 6.476365 8.293757 7.780473 8.610065 35 H 6.262560 4.725538 7.206750 5.914073 7.064965 36 H 7.717620 6.398436 8.780438 7.641864 8.755377 37 H 6.541035 5.591901 7.645922 6.848162 7.787932 38 H 6.965599 5.254144 7.809386 6.323627 7.537078 39 H 8.870165 7.072751 9.756071 8.149020 9.442426 40 H 11.179344 10.263174 12.416464 11.595523 12.615823 41 H 11.280770 9.549400 12.217310 10.632512 11.929682 42 H 9.188348 8.482229 10.289103 9.661920 10.512517 43 H 2.932051 4.329676 4.271319 5.333232 5.317429 44 H 9.627918 8.110073 10.316019 8.910203 9.992720 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324203 3.271139 0.000000 34 H 9.969289 2.631997 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504684 4.730626 4.559515 1.776004 37 H 9.102761 2.483430 4.864427 4.903140 1.774367 38 H 8.700183 4.050710 2.602131 3.472970 3.491867 39 H 10.592191 4.314121 4.552824 4.598603 3.559435 40 H 13.975275 4.506065 6.160855 4.660333 6.484494 41 H 13.077563 5.801474 6.627304 6.136239 5.586594 42 H 11.776161 4.948294 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722177 5.433220 5.936489 44 H 10.955847 7.016594 4.777118 5.203772 7.172628 45 H 4.590951 6.867872 5.948289 7.113289 6.724862 46 H 4.608234 5.582589 4.415865 5.965825 3.871695 47 H 2.679506 8.980834 7.715779 9.136442 8.224860 48 H 2.681522 8.061401 6.627413 8.296553 6.131076 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830396 0.000000 39 H 3.164186 4.713445 2.454641 0.000000 40 H 4.993423 6.183430 6.090261 4.956631 0.000000 41 H 4.535132 6.302391 4.815649 2.503486 4.302640 42 H 6.467755 7.226495 4.536983 5.388228 4.703637 43 H 6.827655 5.588288 6.718536 8.400809 9.375070 44 H 7.335234 8.394377 3.709958 4.758052 7.205002 45 H 8.026153 6.748370 7.500522 9.376277 11.218918 46 H 5.569758 4.982418 4.337225 6.054044 9.507591 47 H 9.765321 8.558178 8.841849 10.813948 13.319397 48 H 7.888273 7.263607 6.398469 8.119465 11.935400 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666839 0.000000 44 H 5.920342 4.170250 9.359242 0.000000 45 H 11.718165 9.246034 2.271326 10.118304 0.000000 46 H 8.531365 7.927004 4.798473 7.359556 4.300287 47 H 13.268187 11.104836 4.721839 11.245066 2.456556 48 H 10.575622 10.055099 6.354237 8.860034 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694289 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566667914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000000 0.000001 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1627 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1648 828. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000255 -0.000000762 -0.000000536 2 9 -0.000000014 -0.000000904 0.000000065 3 9 0.000000007 -0.000000086 -0.000000119 4 8 -0.000000236 0.000000168 0.000000155 5 7 -0.000000141 -0.000000396 0.000001042 6 7 -0.000000011 -0.000000009 -0.000000350 7 7 -0.000000361 -0.000000018 0.000001039 8 7 -0.000000218 -0.000000523 0.000001304 9 7 -0.000000310 0.000001148 0.000000188 10 6 -0.000000026 -0.000000127 0.000000177 11 6 0.000000053 -0.000000148 -0.000000519 12 6 -0.000000018 -0.000000355 0.000000284 13 6 0.000000072 -0.000000057 -0.000000431 14 6 0.000000212 0.000000242 -0.000000830 15 6 0.000000266 -0.000000241 -0.000000555 16 6 0.000000052 -0.000000425 -0.000000377 17 6 0.000000011 0.000000307 0.000000237 18 6 -0.000000100 -0.000000122 -0.000000284 19 6 -0.000000011 -0.000000486 -0.000000160 20 6 -0.000000029 0.000000291 0.000000091 21 6 -0.000000059 -0.000000820 0.000000853 22 6 0.000000181 -0.000000667 -0.000000445 23 6 0.000000158 -0.000000062 -0.000000151 24 6 0.000000122 0.000000131 -0.000000202 25 6 -0.000000365 0.000000135 0.000001338 26 6 0.000000210 0.000000025 -0.000000353 27 6 -0.000000092 0.000000593 -0.000000248 28 6 -0.000000080 0.000000234 -0.000000190 29 6 0.000000003 0.000000831 -0.000000006 30 6 -0.000000028 0.000000693 -0.000000033 31 6 0.000000120 0.000001035 -0.000000075 32 1 0.000000309 -0.000000470 -0.000000576 33 1 -0.000000017 -0.000000368 0.000000398 34 1 0.000000049 -0.000000731 0.000000191 35 1 0.000000098 0.000000553 -0.000000662 36 1 0.000000179 0.000000318 -0.000000790 37 1 0.000000244 0.000000153 -0.000001109 38 1 -0.000000164 0.000000375 0.000000441 39 1 -0.000000035 0.000000637 0.000000157 40 1 0.000000120 -0.000000801 -0.000000224 41 1 -0.000000078 0.000000604 0.000000092 42 1 -0.000000116 -0.000000972 0.000000887 43 1 0.000000204 -0.000000806 -0.000000561 44 1 -0.000000398 0.000000198 0.000001587 45 1 0.000000129 -0.000000341 -0.000000418 46 1 -0.000000059 0.000000685 -0.000000097 47 1 0.000000041 0.000000146 -0.000000278 48 1 -0.000000133 0.000001193 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001587 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000083 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= 1.41D-11 DEPred=-2.12D-11 R=-6.65D-01 Trust test=-6.65D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-7.77801465D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90972 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.145611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801158 2.573664 2 9 0 -3.571815 -1.088439 1.762073 3 9 0 -7.055756 -1.114343 -1.388156 4 8 0 -0.881494 0.248942 -1.298828 5 7 0 -2.097694 2.061155 0.693438 6 7 0 1.545450 -1.031314 0.247030 7 7 0 -1.780917 2.763222 -0.430083 8 7 0 -3.429264 3.811262 0.714038 9 7 0 8.644189 1.043173 -1.642084 10 6 0 -1.567086 -0.226788 -0.158138 11 6 0 -0.895876 -1.588494 0.252272 12 6 0 -1.417774 0.807709 0.993755 13 6 0 -3.056457 -0.467854 -0.479198 14 6 0 -0.813846 -2.555117 -0.943459 15 6 0 0.473757 -1.417744 0.869462 16 6 0 -3.985252 -0.883654 0.479315 17 6 0 -3.549056 -0.283555 -1.777165 18 6 0 2.657254 -1.002422 1.071294 19 6 0 -5.327668 -1.107729 0.209034 20 6 0 -4.888877 -0.495661 -2.100927 21 6 0 -3.082335 2.703239 1.354407 22 6 0 2.414601 -1.387448 2.368534 23 6 0 -5.757331 -0.904309 -1.097026 24 6 0 3.950184 -0.573004 0.507600 25 6 0 -2.610163 3.797929 -0.369590 26 6 0 5.138484 -0.616776 1.258713 27 6 0 4.007944 -0.103765 -0.816671 28 6 0 6.344631 -0.202489 0.711606 29 6 0 5.210083 0.312377 -1.373809 30 6 0 6.390326 0.267280 -0.612930 31 6 0 7.633467 0.695270 -1.181398 32 1 0 -1.542247 -2.027675 1.017396 33 1 0 -0.355615 1.018403 1.134297 34 1 0 -1.835898 0.425649 1.924261 35 1 0 -0.157224 -2.147932 -1.712960 36 1 0 -1.803881 -2.721143 -1.375113 37 1 0 -0.415027 -3.519414 -0.617081 38 1 0 -1.049491 1.210158 -1.366274 39 1 0 -2.849499 0.027239 -2.543513 40 1 0 -6.008126 -1.427821 0.988351 41 1 0 -5.258933 -0.349799 -3.109122 42 1 0 -3.501923 2.336896 2.280677 43 1 0 3.102668 -1.446922 3.198616 44 1 0 -2.616090 4.564916 -1.131392 45 1 0 5.127367 -0.983292 2.279630 46 1 0 3.094396 -0.070048 -1.398072 47 1 0 7.254704 -0.241868 1.300147 48 1 0 5.242814 0.673967 -2.395845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456581 0.000000 3 F 8.782206 4.697069 0.000000 4 O 4.676222 4.289001 6.323610 0.000000 5 N 5.154888 3.637988 6.244934 2.955061 0.000000 6 N 2.575969 5.337136 8.755654 3.149410 4.799494 7 N 6.022558 4.779975 6.616445 2.808075 1.362184 8 N 7.241516 5.012561 6.467785 4.820051 2.199176 9 N 9.388880 12.859348 15.849531 9.564897 11.039883 10 C 3.913956 2.906646 5.694401 1.413339 2.498281 11 C 2.854686 3.112910 6.392179 2.404639 3.867678 12 C 3.742962 2.970788 6.415187 2.419867 1.457261 13 C 5.059764 2.382020 4.151933 2.432294 2.947912 14 C 3.923028 4.132486 6.421450 2.827296 5.063365 15 C 1.768805 4.155941 7.866540 3.052216 4.329675 16 C 5.260102 1.363208 3.601203 3.752050 3.504372 17 C 6.303254 3.629678 3.624704 2.761928 3.702431 18 C 2.554503 6.267845 10.020179 4.439158 5.669022 19 C 6.559985 2.344210 2.353157 4.886989 4.550737 20 C 7.441400 4.124174 2.363510 4.154144 4.704943 21 C 6.039661 3.844816 6.154970 4.231659 1.348581 22 C 1.725638 6.024482 10.191907 5.195339 5.921116 23 C 7.526508 3.603447 1.347137 5.014429 5.039115 24 C 4.000754 7.643287 11.181129 5.223398 6.599254 25 C 7.163516 5.417136 6.703073 4.055502 2.099770 26 C 4.730119 8.737572 12.488114 6.597774 7.736481 27 C 4.997736 8.066738 11.124448 4.925798 6.651777 28 C 6.107512 10.011209 13.594516 7.514154 8.740554 29 C 6.318624 9.429622 12.348544 6.092368 7.793288 30 C 6.798877 10.330677 13.539091 7.304119 8.773317 31 C 8.227313 11.721945 14.801714 8.527459 10.003807 32 H 2.781433 2.357086 6.084376 3.314283 4.139082 33 H 3.353845 3.895746 7.470159 2.605517 2.077626 34 H 3.475208 2.309151 6.371075 3.366068 2.063575 35 H 4.395668 4.985761 6.983090 2.537927 5.222317 36 H 4.792828 3.953890 5.492191 3.110951 5.218774 37 H 3.807225 4.640617 7.104802 3.857833 5.974243 38 H 5.275995 4.629495 6.440420 0.978115 2.462791 39 H 6.519093 4.506057 4.508953 2.339111 3.896136 40 H 6.953452 2.578651 2.616024 5.858761 5.248944 41 H 8.398247 5.207735 2.602850 4.774687 5.501417 42 H 5.941742 3.465077 6.164504 4.902964 2.137105 43 H 2.458085 6.836731 11.150904 6.243116 6.754724 44 H 8.099238 6.422303 7.213220 4.654513 3.141267 45 H 4.460954 8.715198 12.723927 7.101420 7.999136 46 H 4.925316 7.447282 10.203737 3.989900 5.989511 47 H 6.807331 10.869388 14.586894 8.555307 9.650874 48 H 7.140771 9.904142 12.468693 6.236284 8.083997 6 7 8 9 10 6 N 0.000000 7 N 5.091336 0.000000 8 N 6.958191 2.263724 0.000000 9 N 7.633109 10.635335 12.608802 0.000000 10 C 3.240262 3.009956 4.531472 10.396395 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404144 1.555421 13 C 4.692807 3.474085 4.457985 11.854983 1.542537 14 C 3.050494 5.429872 7.079441 10.143481 2.570061 15 C 1.298182 4.924718 6.526885 8.894939 2.576699 16 C 5.537546 4.357270 4.733546 12.950513 2.585604 17 C 5.532675 3.771445 4.794577 12.265956 2.559820 18 C 1.384325 6.010954 7.768197 6.884060 4.467455 19 C 6.873647 5.288873 5.296739 14.257132 3.879800 20 C 6.870254 4.803275 5.348279 13.628001 3.857592 21 C 6.048931 2.209455 1.325951 12.216634 3.628888 22 C 2.320137 6.531668 7.994667 7.797483 4.856442 23 C 7.426521 5.450456 5.562055 14.542818 4.347263 24 C 2.461847 6.697400 8.586073 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656259 4.163060 26 C 3.755695 7.883815 9.659736 4.843555 6.864709 27 C 2.838254 6.471475 8.542984 4.846807 5.615137 28 C 4.892333 8.724875 10.565947 3.518451 7.959417 29 C 4.226365 7.468021 9.551943 3.521239 6.906415 30 C 5.089077 8.545899 10.523546 2.596356 7.985697 31 C 6.487331 9.668068 11.648438 1.163970 9.303087 32 H 3.334677 5.010474 6.143780 10.966605 2.150742 33 H 2.933024 2.742839 4.174206 9.418353 2.165306 34 H 4.045907 3.318163 3.932662 11.087488 2.198709 35 H 2.826216 5.329314 7.218626 9.362321 2.845343 36 H 4.087161 5.565237 7.048314 11.108714 2.785481 37 H 3.283412 6.432118 8.037183 10.194961 3.518417 38 H 3.789547 1.955364 4.093502 9.699040 1.947386 39 H 5.312555 3.618571 5.026589 11.573658 2.720134 40 H 7.600216 6.119322 5.845834 15.090240 4.741282 41 H 7.617601 5.381891 5.939585 14.049533 4.727915 42 H 6.399729 3.239110 2.152531 12.829256 4.032851 43 H 3.362963 7.398795 8.745728 7.767973 5.879041 44 H 7.108885 2.106050 2.152872 11.809207 5.000806 45 H 4.118726 8.312839 9.932510 5.643974 7.164545 46 H 2.455530 5.721285 7.879322 5.665598 4.826119 47 H 5.858999 9.678157 11.441965 3.498389 8.941521 48 H 4.854201 7.586963 9.732365 3.503402 7.224502 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896612 2.497643 0.000000 16 C 3.176884 3.117258 1.397962 3.856927 4.507796 17 C 3.586202 3.662133 1.400478 3.651908 4.947124 18 C 3.693103 4.459646 5.944433 4.303327 2.231790 19 C 4.458002 4.424021 2.457947 4.878294 5.847119 20 C 4.761921 4.829533 2.447150 4.710304 6.199297 21 C 4.941081 2.548306 3.663142 6.170619 5.464747 22 C 3.934239 4.625563 6.236001 4.770285 2.452552 23 C 5.091410 5.112155 2.804804 5.214095 6.554170 24 C 4.957893 5.563963 7.076570 5.360068 3.595841 25 C 5.686743 3.495986 4.290466 6.627011 6.184582 26 C 6.194406 6.714454 8.378519 6.636036 4.748974 27 C 5.233977 5.791964 7.081823 5.410625 4.130383 28 C 7.386267 7.832947 9.479921 7.714784 5.997411 29 C 6.598498 7.055438 8.351333 6.685465 5.518910 30 C 7.568435 7.989990 9.476287 7.744370 6.327922 31 C 8.945428 9.309614 10.775919 9.054211 7.741596 32 H 1.093659 2.838213 2.639255 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781360 1.089329 2.839847 4.260678 3.137707 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236625 2.422259 2.762343 3.796261 3.771560 39 H 3.774076 3.895027 2.132919 3.656859 4.977992 40 H 5.167469 5.105777 3.433306 5.655372 6.482981 41 H 5.645317 5.738287 3.432396 5.414085 7.059275 42 H 5.129775 2.887603 3.960047 6.446130 5.647555 43 H 4.968836 5.511730 7.240146 5.807234 3.512404 44 H 6.537440 4.479823 5.093923 7.346990 7.024442 45 H 6.384035 6.906521 8.651692 6.939521 4.881947 46 H 4.577290 5.181793 6.231820 4.653665 3.718299 47 H 8.327269 8.741131 10.466002 8.688291 6.895609 48 H 7.057957 7.474671 8.593904 7.015663 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669889 6.866496 0.000000 19 C 1.387567 2.790647 8.032033 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800901 4.352644 6.837760 4.569122 5.043401 22 C 6.691866 7.346469 1.374757 8.042662 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941564 7.844905 1.474388 9.298043 9.216257 25 C 4.952649 4.418291 7.270846 5.637830 5.159940 26 C 9.160854 9.208743 2.518006 10.530109 10.575908 27 C 8.135047 7.619917 2.489249 9.445299 8.997573 28 C 10.354923 10.202235 3.790254 11.718131 11.583954 29 C 9.456148 8.788648 3.771493 10.750176 10.157293 30 C 10.496203 10.022484 4.287725 11.826989 11.402484 31 C 11.842534 11.241080 5.720095 13.159602 12.612413 32 H 2.750742 3.857306 4.323177 3.978587 4.823996 33 H 4.149830 4.513289 3.628372 5.486152 5.771442 34 H 2.902045 4.139859 4.791175 4.181592 5.135332 35 H 4.588929 3.870988 4.121353 5.613339 5.026833 36 H 3.402006 3.024751 5.370347 4.186848 3.872567 37 H 4.571195 4.651744 4.315642 5.534684 5.600019 38 H 4.050795 2.940720 4.957540 5.114391 4.265023 39 H 3.355168 1.083172 6.667185 3.873757 2.151364 40 H 2.155750 3.873558 8.676212 1.082967 3.415448 41 H 3.845016 2.168451 8.975957 3.404313 1.083824 42 H 3.721620 4.830638 7.109790 4.414804 5.398655 43 H 7.612521 8.387923 2.218439 8.951157 9.636122 44 H 5.844305 4.979470 7.978423 6.428709 5.631607 45 H 9.289288 9.603517 2.749891 10.658827 10.943135 46 H 7.369393 6.657684 2.675478 8.636593 8.025447 47 H 11.288147 11.233558 4.665551 12.659239 12.613417 48 H 9.790297 8.865471 4.638583 11.031542 10.203242 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116594 8.889544 0.000000 24 C 7.804305 2.546450 9.844817 0.000000 25 C 2.096058 7.722287 5.704811 7.931751 0.000000 26 C 8.866427 3.040588 11.151277 1.406466 9.065458 27 C 7.928740 3.785777 9.802044 1.406135 7.695612 28 C 9.885553 4.426587 12.256475 2.431518 9.867152 29 C 9.051164 4.970840 11.038165 2.431243 8.620544 30 C 9.976755 5.237713 12.213621 2.813532 9.671273 31 C 11.193332 6.646525 13.486262 4.245917 10.733941 32 H 4.986682 4.229907 4.847645 5.704626 6.082913 33 H 3.212807 3.871118 6.152574 4.633058 3.882065 34 H 2.658149 4.642353 5.125876 6.040114 4.151326 35 H 6.441962 4.883770 5.769503 4.927686 6.570755 36 H 6.205533 5.795621 4.359814 6.424046 6.645259 37 H 7.051433 4.633138 5.967356 5.385286 7.643520 38 H 3.709967 5.718066 5.167903 5.629193 3.182081 39 H 4.733812 7.337595 3.378697 7.476983 4.359051 40 H 5.075423 8.535155 2.164661 10.006487 6.379547 41 H 5.829384 9.484965 2.145790 9.896380 5.632466 42 H 1.080850 6.991689 5.196263 8.194218 3.154959 43 H 7.673279 1.079819 9.861366 2.953571 8.536802 44 H 3.140449 8.543299 6.307218 8.497085 1.081040 45 H 9.046864 2.744147 11.396696 2.166607 9.473532 46 H 7.308849 4.047836 8.896049 2.148702 6.968574 47 H 10.748534 5.087278 13.247578 3.414328 10.789977 48 H 9.353632 5.911642 11.188434 3.414062 8.691035 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101090 7.535759 8.417274 33 H 5.733621 4.909805 6.823675 6.145409 7.008902 34 H 7.083193 6.476379 8.293742 7.780485 8.610064 35 H 6.262572 4.725524 7.206760 5.914062 7.064965 36 H 7.717632 6.398425 8.780448 7.641854 8.755377 37 H 6.541055 5.591884 7.645939 6.848147 7.787933 38 H 6.965578 5.254151 7.809366 6.323632 7.537070 39 H 8.870150 7.072742 9.756055 8.149010 9.442412 40 H 11.179348 10.263182 12.416467 11.595529 12.615827 41 H 11.280760 9.549392 12.217298 10.632501 11.929669 42 H 9.188320 8.482246 10.289076 9.661935 10.512510 43 H 2.932049 4.329679 4.271318 5.333235 5.317431 44 H 9.627874 8.110084 10.315974 8.910209 9.992698 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271140 0.000000 34 H 9.969288 2.632002 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761371 0.000000 36 H 10.038573 2.504685 4.730626 4.559517 1.776004 37 H 9.102762 2.483431 4.864426 4.903144 1.774367 38 H 8.700175 4.050710 2.602132 3.472969 3.491862 39 H 10.592177 4.314122 4.552819 4.598600 3.559429 40 H 13.975278 4.506078 6.160861 4.660340 6.484497 41 H 13.077549 5.801480 6.627301 6.136240 5.586590 42 H 11.776154 4.948301 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722177 5.433226 5.936488 44 H 10.955824 7.016600 4.777117 5.203772 7.172626 45 H 4.590951 6.867876 5.948248 7.113259 6.724884 46 H 4.608235 5.582585 4.415902 5.965854 3.871665 47 H 2.679506 8.980836 7.715747 9.136419 8.224876 48 H 2.681522 8.061398 6.627438 8.296574 6.131056 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830392 0.000000 39 H 3.164187 4.713443 2.454632 0.000000 40 H 4.993427 6.183440 6.090260 4.956631 0.000000 41 H 4.535134 6.302393 4.815640 2.503486 4.302640 42 H 6.467758 7.226499 4.536983 5.388226 4.703643 43 H 6.827654 5.588286 6.718535 8.400803 9.375085 44 H 7.335239 8.394379 3.709960 4.758054 7.205007 45 H 8.026174 6.748406 7.500494 9.376261 11.218922 46 H 5.569736 4.982382 4.337250 6.054039 9.507601 47 H 9.765336 8.558204 8.841823 10.813929 13.319399 48 H 7.888255 7.263581 6.398485 8.119457 11.935407 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666845 0.000000 44 H 5.920343 4.170250 9.359239 0.000000 45 H 11.718156 9.245987 2.271319 10.118241 0.000000 46 H 8.531358 7.927042 4.798477 7.359596 4.300288 47 H 13.268174 11.104796 4.721837 11.245005 2.456555 48 H 10.575611 10.055128 6.354241 8.860062 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694283 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6562583618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2073. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3045 2465. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 1630 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000202 -0.000000812 -0.000000592 2 9 0.000000285 -0.000000788 -0.000000505 3 9 0.000000043 -0.000000101 -0.000000128 4 8 0.000000135 0.000000541 0.000000089 5 7 -0.000000183 -0.000000335 0.000000517 6 7 0.000000281 0.000000077 -0.000000379 7 7 -0.000000081 0.000000016 0.000000869 8 7 -0.000000359 -0.000000492 0.000001463 9 7 0.000000029 0.000001254 0.000000040 10 6 0.000000014 -0.000000015 -0.000000131 11 6 0.000000124 -0.000000150 -0.000000457 12 6 -0.000000073 -0.000000521 0.000000360 13 6 -0.000000040 -0.000000099 0.000000341 14 6 0.000000119 0.000000227 -0.000000756 15 6 -0.000000036 -0.000000238 -0.000000285 16 6 0.000000100 -0.000000514 0.000000153 17 6 -0.000000101 0.000000311 -0.000000161 18 6 0.000000248 -0.000000170 -0.000000399 19 6 0.000000164 -0.000000472 -0.000000186 20 6 -0.000000050 0.000000319 -0.000000047 21 6 -0.000000280 -0.000000560 0.000001154 22 6 0.000000151 -0.000000505 -0.000000592 23 6 -0.000000064 -0.000000100 -0.000000047 24 6 0.000000006 0.000000138 -0.000000335 25 6 -0.000000237 -0.000000336 0.000001410 26 6 -0.000000065 -0.000000045 -0.000000336 27 6 0.000000039 0.000000549 0.000000012 28 6 0.000000106 0.000000262 -0.000000237 29 6 -0.000000142 0.000000863 -0.000000032 30 6 -0.000000052 0.000000695 -0.000000111 31 6 -0.000000318 0.000000902 0.000000132 32 1 0.000000052 -0.000000449 -0.000000560 33 1 -0.000000070 -0.000000425 0.000000353 34 1 -0.000000034 -0.000000819 0.000000271 35 1 0.000000115 0.000000548 -0.000000660 36 1 0.000000142 0.000000304 -0.000000811 37 1 0.000000244 0.000000180 -0.000001091 38 1 -0.000000107 0.000000382 0.000000472 39 1 -0.000000128 0.000000578 0.000000108 40 1 0.000000150 -0.000000774 -0.000000274 41 1 -0.000000070 0.000000614 0.000000057 42 1 -0.000000126 -0.000001034 0.000000906 43 1 0.000000185 -0.000000804 -0.000000526 44 1 -0.000000391 0.000000137 0.000001610 45 1 0.000000155 -0.000000357 -0.000000469 46 1 -0.000000019 0.000000712 -0.000000077 47 1 0.000000065 0.000000120 -0.000000263 48 1 -0.000000127 0.000001185 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001610 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000606 RMS 0.000000091 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 DE= -5.55D-11 DEPred=-1.15D-11 R= 4.84D+00 Trust test= 4.84D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-9.38545622D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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3.13250 D84 -0.00825 -0.00000 0.00000 -0.00000 -0.00000 -0.00825 D85 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D86 -3.13631 0.00000 0.00000 0.00001 0.00001 -3.13630 D87 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05556 0.00000 0.00000 0.00005 0.00005 -3.05552 D90 0.08701 0.00000 0.00000 0.00005 0.00005 0.08706 D91 0.09064 0.00000 0.00000 0.00005 0.00005 0.09069 D92 -3.04997 0.00000 0.00000 0.00005 0.00005 -3.04992 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.500853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801138 2.573668 2 9 0 -3.571801 -1.088432 1.762075 3 9 0 -7.055755 -1.114362 -1.388140 4 8 0 -0.881492 0.248947 -1.298833 5 7 0 -2.097701 2.061160 0.693427 6 7 0 1.545452 -1.031310 0.247031 7 7 0 -1.780928 2.763224 -0.430097 8 7 0 -3.429279 3.811260 0.714022 9 7 0 8.644197 1.043164 -1.642076 10 6 0 -1.567085 -0.226781 -0.158143 11 6 0 -0.895874 -1.588486 0.252272 12 6 0 -1.417776 0.807718 0.993748 13 6 0 -3.056456 -0.467852 -0.479200 14 6 0 -0.813843 -2.555113 -0.943455 15 6 0 0.473757 -1.417734 0.869464 16 6 0 -3.985245 -0.883653 0.479318 17 6 0 -3.549060 -0.283562 -1.777166 18 6 0 2.657255 -1.002418 1.071296 19 6 0 -5.327661 -1.107735 0.209043 20 6 0 -4.888881 -0.495675 -2.100923 21 6 0 -3.082344 2.703242 1.354396 22 6 0 2.414599 -1.387433 2.368538 23 6 0 -5.757330 -0.904322 -1.097016 24 6 0 3.950187 -0.573005 0.507602 25 6 0 -2.610179 3.797927 -0.369607 26 6 0 5.138495 -0.616829 1.258699 27 6 0 4.007941 -0.103719 -0.816652 28 6 0 6.344644 -0.202545 0.711594 29 6 0 5.210080 0.312421 -1.373788 30 6 0 6.390332 0.267274 -0.612925 31 6 0 7.633474 0.695262 -1.181391 32 1 0 -1.542248 -2.027663 1.017397 33 1 0 -0.355617 1.018415 1.134289 34 1 0 -1.835898 0.425658 1.924255 35 1 0 -0.157220 -2.147932 -1.712957 36 1 0 -1.803878 -2.721141 -1.375109 37 1 0 -0.415025 -3.519410 -0.617071 38 1 0 -1.049492 1.210163 -1.366282 39 1 0 -2.849508 0.027231 -2.543519 40 1 0 -6.008115 -1.427826 0.988364 41 1 0 -5.258942 -0.349819 -3.109117 42 1 0 -3.501928 2.336900 2.280667 43 1 0 3.102664 -1.446899 3.198623 44 1 0 -2.616111 4.564910 -1.131412 45 1 0 5.127383 -0.983388 2.279602 46 1 0 3.094387 -0.069964 -1.398041 47 1 0 7.254724 -0.241964 1.300122 48 1 0 5.242806 0.674048 -2.395811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456563 0.000000 3 F 8.782195 4.697070 0.000000 4 O 4.676223 4.288998 6.323616 0.000000 5 N 5.154885 3.637981 6.244931 2.955060 0.000000 6 N 2.575969 5.337124 8.755653 3.149415 4.799501 7 N 6.022556 4.779968 6.616444 2.808073 1.362183 8 N 7.241512 5.012555 6.467780 4.820050 2.199176 9 N 9.388878 12.859337 15.849540 9.564902 11.039894 10 C 3.913955 2.906641 5.694401 1.413340 2.498280 11 C 2.854686 3.112899 6.392173 2.404640 3.867676 12 C 3.742959 2.970779 6.415185 2.419867 1.457260 13 C 5.059760 2.382018 4.151933 2.432297 2.947909 14 C 3.923030 4.132478 6.421446 2.827300 5.063364 15 C 1.768805 4.155927 7.866534 3.052218 4.329675 16 C 5.260090 1.363207 3.601203 3.752051 3.504367 17 C 6.303252 3.629678 3.624705 2.761936 3.702431 18 C 2.554503 6.267831 10.020176 4.439162 5.669030 19 C 6.559971 2.344211 2.353157 4.886992 4.550732 20 C 7.441395 4.124174 2.363510 4.154152 4.704942 21 C 6.039655 3.844810 6.154966 4.231659 1.348581 22 C 1.725638 6.024466 10.191900 5.195341 5.921119 23 C 7.526498 3.603448 1.347137 5.014435 5.039112 24 C 4.000753 7.643275 11.181130 5.223403 6.599265 25 C 7.163513 5.417128 6.703069 4.055500 2.099770 26 C 4.730118 8.737566 12.488116 6.597787 7.736517 27 C 4.997735 8.066720 11.124449 4.925792 6.651759 28 C 6.107512 10.011203 13.594521 7.514167 8.740588 29 C 6.318622 9.429605 12.348548 6.092364 7.793275 30 C 6.798876 10.330665 13.539097 7.304124 8.773328 31 C 8.227312 11.721934 14.801721 8.527464 10.003819 32 H 2.781434 2.357071 6.084364 3.314283 4.139077 33 H 3.353845 3.895736 7.470157 2.605515 2.077627 34 H 3.475201 2.309140 6.371070 3.366068 2.063576 35 H 4.395669 4.985754 6.983092 2.537932 5.222318 36 H 4.792829 3.953886 5.492188 3.110954 5.218771 37 H 3.807226 4.640606 7.104794 3.857837 5.974242 38 H 5.275996 4.629492 6.440427 0.978115 2.462791 39 H 6.519097 4.506057 4.508953 2.339121 3.896139 40 H 6.953434 2.578652 2.616024 5.858763 5.248938 41 H 8.398244 5.207735 2.602850 4.774695 5.501418 42 H 5.941733 3.465071 6.164499 4.902964 2.137105 43 H 2.458085 6.836713 11.150895 6.243116 6.754723 44 H 8.099237 6.422296 7.213216 4.654510 3.141266 45 H 4.460954 8.715197 12.723928 7.101438 7.999191 46 H 4.925314 7.447259 10.203737 3.989882 5.989466 47 H 6.807331 10.869385 14.586900 8.555324 9.650923 48 H 7.140769 9.904123 12.468698 6.236273 8.083967 6 7 8 9 10 6 N 0.000000 7 N 5.091345 0.000000 8 N 6.958198 2.263725 0.000000 9 N 7.633109 10.635353 12.608822 0.000000 10 C 3.240265 3.009953 4.531470 10.396398 0.000000 11 C 2.504106 4.492919 5.982358 10.076066 1.572642 12 C 3.566557 2.446061 3.625694 10.404149 1.555421 13 C 4.692808 3.474080 4.457979 11.854987 1.542536 14 C 3.050493 5.429871 7.079439 10.143481 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537542 4.357265 4.733539 12.950511 2.585602 17 C 5.532681 3.771444 4.794574 12.265968 2.559822 18 C 1.384324 6.010965 7.768207 6.884059 4.467458 19 C 6.873643 5.288869 5.296732 14.257132 3.879799 20 C 6.870257 4.803275 5.348275 13.628014 3.857594 21 C 6.048936 2.209456 1.325951 12.216647 3.628887 22 C 2.320137 6.531673 7.994670 7.797481 4.856443 23 C 7.426521 5.450453 5.562050 14.542826 4.347263 24 C 2.461847 6.697416 8.586088 5.409885 5.568067 25 C 6.400863 1.327376 1.358438 11.656281 4.163056 26 C 3.755693 7.883858 9.659783 4.843555 6.864720 27 C 2.838256 6.471460 8.542966 4.846807 5.615130 28 C 4.892332 8.724916 10.565993 3.518451 7.959427 29 C 4.226366 7.468011 9.551929 3.521239 6.906410 30 C 5.089077 8.545916 10.523564 2.596356 7.985699 31 C 6.487330 9.668086 11.648457 1.163970 9.303090 32 H 3.334678 5.010469 6.143773 10.966606 2.150741 33 H 2.933030 2.742840 4.174207 9.418358 2.165306 34 H 4.045908 3.318163 3.932661 11.087490 2.198709 35 H 2.826214 5.329316 7.218627 9.362321 2.845344 36 H 4.087160 5.565234 7.048309 11.108714 2.785481 37 H 3.283410 6.432117 8.037180 10.194961 3.518417 38 H 3.789554 1.955362 4.093502 9.699050 1.947386 39 H 5.312565 3.618573 5.026588 11.573676 2.720138 40 H 7.600209 6.119317 5.845827 15.090237 4.741280 41 H 7.617607 5.381892 5.939583 14.049551 4.727917 42 H 6.399732 3.239110 2.152532 12.829264 4.032850 43 H 3.362963 7.398798 8.745728 7.767970 5.879040 44 H 7.108895 2.106050 2.152872 11.809234 5.000801 45 H 4.118722 8.312901 9.932580 5.643975 7.164562 46 H 2.455534 5.721238 7.879272 5.665598 4.826101 47 H 5.858997 9.678213 11.442030 3.498389 8.941536 48 H 4.854203 7.586932 9.732329 3.503402 7.224491 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927610 3.098629 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176877 3.117253 1.397962 3.856922 4.507788 17 C 3.586202 3.662134 1.400478 3.651908 4.947126 18 C 3.693102 4.459651 5.944434 4.303326 2.231790 19 C 4.457995 4.424016 2.457947 4.878289 5.847110 20 C 4.761918 4.829533 2.447150 4.710303 6.199297 21 C 4.941078 2.548306 3.663139 6.170617 5.464746 22 C 3.934239 4.625563 6.235999 4.770285 2.452552 23 C 5.091406 5.112152 2.804804 5.214092 6.554165 24 C 4.957893 5.563970 7.076572 5.360066 3.595841 25 C 5.686740 3.495985 4.290459 6.627009 6.184583 26 C 6.194403 6.714479 8.378527 6.636020 4.748972 27 C 5.233979 5.791949 7.081819 5.410639 4.130385 28 C 7.386265 7.832969 9.479929 7.714772 5.997410 29 C 6.598500 7.055425 8.351331 6.685477 5.518911 30 C 7.568435 7.989996 9.476291 7.744370 6.327921 31 C 8.945428 9.309619 10.775923 9.054211 7.741596 32 H 1.093659 2.838210 2.639249 2.157247 2.111439 33 H 2.804597 1.091938 3.479492 4.158978 2.587048 34 H 2.781357 1.089330 2.839844 4.260675 3.137704 35 H 2.172721 4.201324 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038337 1.093366 2.723373 38 H 3.236627 2.422259 2.762345 3.796264 3.771563 39 H 3.774079 3.895032 2.132920 3.656862 4.977998 40 H 5.167460 5.105771 3.433306 5.655365 6.482970 41 H 5.645316 5.738288 3.432396 5.414085 7.059276 42 H 5.129772 2.887603 3.960044 6.446128 5.647552 43 H 4.968837 5.511728 7.240143 5.807235 3.512404 44 H 6.537436 4.479822 5.093916 7.346988 7.024444 45 H 6.384029 6.906561 8.651703 6.939494 4.881944 46 H 4.577295 5.181756 6.231809 4.653695 3.718301 47 H 8.327266 8.741164 10.466013 8.688272 6.895608 48 H 7.057961 7.474646 8.593898 7.015684 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669884 6.866501 0.000000 19 C 1.387567 2.790647 8.032027 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800896 4.352643 6.837767 4.569117 5.043399 22 C 6.691857 7.346471 1.374756 8.042651 8.608841 23 C 2.371823 2.392573 8.690020 1.389886 1.388893 24 C 7.941560 7.844912 1.474387 9.298039 9.216263 25 C 4.952642 4.418288 7.270858 5.637823 5.159937 26 C 9.160855 9.208755 2.518005 10.530109 10.575917 27 C 8.135039 7.619921 2.489249 9.445293 8.997579 28 C 10.354925 10.202248 3.790253 11.718132 11.583966 29 C 9.456141 8.788655 3.771492 10.750171 10.157301 30 C 10.496200 10.022494 4.287724 11.826988 11.402494 31 C 11.842532 11.241091 5.720094 13.159602 12.612425 32 H 2.750731 3.857300 4.323177 3.978574 4.823988 33 H 4.149825 4.513291 3.628379 5.486148 5.771442 34 H 2.902038 4.139859 4.791176 4.181584 5.135330 35 H 4.588927 3.870993 4.121351 5.613337 5.026838 36 H 3.402003 3.024749 5.370346 4.186844 3.872564 37 H 4.571187 4.651743 4.315639 5.534675 5.600016 38 H 4.050796 2.940728 4.957548 5.114394 4.265031 39 H 3.355168 1.083172 6.667196 3.873757 2.151364 40 H 2.155750 3.873558 8.676203 1.082967 3.415448 41 H 3.845016 2.168451 8.975963 3.404313 1.083824 42 H 3.721615 4.830637 7.109793 4.414797 5.398653 43 H 7.612510 8.387924 2.218439 8.951145 9.636120 44 H 5.844298 4.979465 7.978437 6.428703 5.631603 45 H 9.289292 9.603530 2.749890 10.658828 10.943144 46 H 7.369379 6.657683 2.675478 8.636584 8.025450 47 H 11.288152 11.233574 4.665551 12.659242 12.613430 48 H 9.790288 8.865475 4.638582 11.031536 10.203250 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116590 8.889538 0.000000 24 C 7.804315 2.546449 9.844819 0.000000 25 C 2.096057 7.722292 5.704807 7.931768 0.000000 26 C 8.866466 3.040589 11.151281 1.406465 9.065507 27 C 7.928721 3.785775 9.802045 1.406135 7.695597 28 C 9.885590 4.426587 12.256481 2.431518 9.867199 29 C 9.051150 4.970837 11.038168 2.431243 8.620533 30 C 9.976767 5.237712 12.213626 2.813531 9.671294 31 C 11.193344 6.646523 13.486268 4.245917 10.733963 32 H 4.986675 4.229908 4.847634 5.704626 6.082906 33 H 3.212807 3.871121 6.152572 4.633066 3.882066 34 H 2.658149 4.642351 5.125871 6.040117 4.151326 35 H 6.441964 4.883770 5.769505 4.927684 6.570756 36 H 6.205530 5.795621 4.359811 6.424045 6.645254 37 H 7.051430 4.633138 5.967349 5.385282 7.643517 38 H 3.709968 5.718069 5.167909 5.629203 3.182079 39 H 4.733814 7.337602 3.378697 7.476996 4.359050 40 H 5.075416 8.535141 2.164661 10.006479 6.379541 41 H 5.829383 9.484966 2.145790 9.896389 5.632464 42 H 1.080850 6.991686 5.196259 8.194225 3.154959 43 H 7.673276 1.079819 9.861359 2.953570 8.536805 44 H 3.140449 8.543306 6.307213 8.497106 1.081039 45 H 9.046925 2.744149 11.396700 2.166607 9.473602 46 H 7.308802 4.047833 8.896047 2.148702 6.968525 47 H 10.748588 5.087279 13.247586 3.414328 10.790043 48 H 9.353598 5.911640 11.188437 3.414062 8.691001 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733653 4.909785 6.823702 6.145394 7.008908 34 H 7.083213 6.476362 8.293760 7.780471 8.610066 35 H 6.262557 4.725540 7.206747 5.914075 7.064964 36 H 7.717618 6.398438 8.780436 7.641865 8.755377 37 H 6.541031 5.591905 7.645919 6.848165 7.787931 38 H 6.965603 5.254142 7.809389 6.323626 7.537080 39 H 8.870167 7.072752 9.756074 8.149022 9.442428 40 H 11.179344 10.263173 12.416464 11.595522 12.615823 41 H 11.280772 9.549402 12.217312 10.632514 11.929684 42 H 9.188354 8.482225 10.289108 9.661918 10.512518 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627927 8.110070 10.316027 8.910201 9.992723 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324204 3.271139 0.000000 34 H 9.969290 2.631997 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761369 0.000000 36 H 10.038573 2.504685 4.730626 4.559515 1.776004 37 H 9.102761 2.483430 4.864427 4.903140 1.774367 38 H 8.700185 4.050710 2.602131 3.472970 3.491868 39 H 10.592194 4.314121 4.552824 4.598603 3.559436 40 H 13.975275 4.506064 6.160855 4.660332 6.484494 41 H 13.077565 5.801473 6.627304 6.136239 5.586595 42 H 11.776163 4.948294 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722177 5.433220 5.936489 44 H 10.955851 7.016593 4.777118 5.203771 7.172628 45 H 4.590951 6.867871 5.948297 7.113295 6.724857 46 H 4.608234 5.582590 4.415857 5.965820 3.871701 47 H 2.679506 8.980833 7.715785 9.136447 8.224856 48 H 2.681522 8.061402 6.627408 8.296549 6.131080 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830396 0.000000 39 H 3.164186 4.713445 2.454643 0.000000 40 H 4.993423 6.183429 6.090262 4.956631 0.000000 41 H 4.535132 6.302391 4.815650 2.503486 4.302640 42 H 6.467755 7.226495 4.536984 5.388228 4.703636 43 H 6.827655 5.588288 6.718537 8.400809 9.375068 44 H 7.335233 8.394376 3.709958 4.758051 7.205000 45 H 8.026149 6.748363 7.500528 9.376280 11.218918 46 H 5.569763 4.982425 4.337219 6.054044 9.507590 47 H 9.765318 8.558173 8.841854 10.813951 13.319398 48 H 7.888276 7.263612 6.398466 8.119466 11.935399 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666838 0.000000 44 H 5.920340 4.170250 9.359243 0.000000 45 H 11.718167 9.246043 2.271327 10.118316 0.000000 46 H 8.531366 7.926996 4.798472 7.359547 4.300287 47 H 13.268189 11.104844 4.721840 11.245078 2.456556 48 H 10.575624 10.055094 6.354236 8.860028 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694290 0.0623815 0.0590897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566837617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2120. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1288 581. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000219 -0.000000743 -0.000000565 2 9 -0.000000050 -0.000000916 0.000000077 3 9 0.000000030 -0.000000081 -0.000000114 4 8 -0.000000287 0.000000146 0.000000184 5 7 -0.000000088 -0.000000452 0.000001044 6 7 -0.000000101 0.000000001 -0.000000302 7 7 -0.000000407 0.000000009 0.000001090 8 7 -0.000000193 -0.000000501 0.000001275 9 7 -0.000000278 0.000001157 0.000000174 10 6 0.000000011 -0.000000129 0.000000171 11 6 0.000000105 -0.000000150 -0.000000469 12 6 0.000000009 -0.000000351 0.000000312 13 6 0.000000079 -0.000000057 -0.000000434 14 6 0.000000212 0.000000254 -0.000000809 15 6 0.000000272 -0.000000273 -0.000000616 16 6 0.000000042 -0.000000420 -0.000000410 17 6 0.000000024 0.000000303 0.000000251 18 6 -0.000000030 -0.000000115 -0.000000338 19 6 0.000000003 -0.000000485 -0.000000154 20 6 -0.000000018 0.000000295 0.000000082 21 6 -0.000000075 -0.000000802 0.000000845 22 6 0.000000191 -0.000000675 -0.000000426 23 6 0.000000128 -0.000000072 -0.000000134 24 6 0.000000095 0.000000141 -0.000000223 25 6 -0.000000382 0.000000181 0.000001299 26 6 0.000000196 0.000000011 -0.000000334 27 6 -0.000000082 0.000000596 -0.000000236 28 6 -0.000000056 0.000000237 -0.000000192 29 6 -0.000000027 0.000000830 -0.000000010 30 6 -0.000000025 0.000000698 -0.000000052 31 6 0.000000094 0.000001029 -0.000000059 32 1 0.000000326 -0.000000454 -0.000000609 33 1 -0.000000041 -0.000000369 0.000000397 34 1 0.000000069 -0.000000718 0.000000174 35 1 0.000000097 0.000000547 -0.000000668 36 1 0.000000180 0.000000314 -0.000000794 37 1 0.000000245 0.000000154 -0.000001119 38 1 -0.000000181 0.000000347 0.000000447 39 1 -0.000000030 0.000000645 0.000000145 40 1 0.000000117 -0.000000798 -0.000000232 41 1 -0.000000079 0.000000603 0.000000093 42 1 -0.000000114 -0.000000992 0.000000899 43 1 0.000000220 -0.000000808 -0.000000540 44 1 -0.000000396 0.000000195 0.000001594 45 1 0.000000125 -0.000000344 -0.000000411 46 1 -0.000000058 0.000000680 -0.000000091 47 1 0.000000041 0.000000145 -0.000000268 48 1 -0.000000134 0.000001188 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001594 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000656 RMS 0.000000096 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 DE= 2.32D-11 DEPred=-1.50D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.04959007D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 -0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 0.00000 0.00000 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 -0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99644 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.372409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801157 2.573665 2 9 0 -3.571816 -1.088438 1.762074 3 9 0 -7.055756 -1.114343 -1.388156 4 8 0 -0.881494 0.248940 -1.298828 5 7 0 -2.097694 2.061156 0.693436 6 7 0 1.545449 -1.031314 0.247031 7 7 0 -1.780916 2.763222 -0.430085 8 7 0 -3.429263 3.811263 0.714035 9 7 0 8.644188 1.043176 -1.642084 10 6 0 -1.567086 -0.226788 -0.158137 11 6 0 -0.895876 -1.588494 0.252274 12 6 0 -1.417774 0.807710 0.993755 13 6 0 -3.056457 -0.467854 -0.479198 14 6 0 -0.813846 -2.555118 -0.943457 15 6 0 0.473756 -1.417744 0.869463 16 6 0 -3.985252 -0.883654 0.479316 17 6 0 -3.549056 -0.283556 -1.777165 18 6 0 2.657254 -1.002422 1.071294 19 6 0 -5.327668 -1.107729 0.209034 20 6 0 -4.888876 -0.495662 -2.100928 21 6 0 -3.082335 2.703240 1.354405 22 6 0 2.414601 -1.387447 2.368534 23 6 0 -5.757331 -0.904310 -1.097026 24 6 0 3.950183 -0.573003 0.507600 25 6 0 -2.610162 3.797929 -0.369593 26 6 0 5.138486 -0.616784 1.258710 27 6 0 4.007942 -0.103757 -0.816668 28 6 0 6.344633 -0.202497 0.711603 29 6 0 5.210080 0.312386 -1.373806 30 6 0 6.390326 0.267281 -0.612930 31 6 0 7.633467 0.695272 -1.181398 32 1 0 -1.542247 -2.027675 1.017398 33 1 0 -0.355614 1.018404 1.134297 34 1 0 -1.835898 0.425651 1.924261 35 1 0 -0.157224 -2.147933 -1.712959 36 1 0 -1.803881 -2.721144 -1.375110 37 1 0 -0.415027 -3.519415 -0.617078 38 1 0 -1.049491 1.210156 -1.366275 39 1 0 -2.849498 0.027237 -2.543513 40 1 0 -6.008127 -1.427820 0.988351 41 1 0 -5.258932 -0.349801 -3.109123 42 1 0 -3.501922 2.336898 2.280675 43 1 0 3.102668 -1.446920 3.198616 44 1 0 -2.616089 4.564915 -1.131395 45 1 0 5.127369 -0.983307 2.279625 46 1 0 3.094393 -0.070034 -1.398066 47 1 0 7.254707 -0.241882 1.300142 48 1 0 5.242810 0.673982 -2.395840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456583 0.000000 3 F 8.782207 4.697069 0.000000 4 O 4.676222 4.289002 6.323609 0.000000 5 N 5.154889 3.637989 6.244934 2.955061 0.000000 6 N 2.575968 5.337137 8.755653 3.149410 4.799494 7 N 6.022558 4.779976 6.616445 2.808076 1.362184 8 N 7.241517 5.012561 6.467786 4.820051 2.199176 9 N 9.388879 12.859348 15.849530 9.564897 11.039881 10 C 3.913956 2.906647 5.694401 1.413339 2.498281 11 C 2.854686 3.112911 6.392179 2.404638 3.867678 12 C 3.742963 2.970789 6.415187 2.419867 1.457261 13 C 5.059764 2.382020 4.151933 2.432293 2.947913 14 C 3.923028 4.132487 6.421451 2.827296 5.063365 15 C 1.768805 4.155943 7.866540 3.052216 4.329675 16 C 5.260103 1.363208 3.601203 3.752050 3.504373 17 C 6.303254 3.629678 3.624704 2.761928 3.702431 18 C 2.554503 6.267846 10.020179 4.439158 5.669022 19 C 6.559986 2.344210 2.353157 4.886989 4.550737 20 C 7.441400 4.124174 2.363510 4.154144 4.704943 21 C 6.039662 3.844816 6.154971 4.231659 1.348581 22 C 1.725638 6.024483 10.191908 5.195339 5.921117 23 C 7.526509 3.603447 1.347137 5.014429 5.039115 24 C 4.000754 7.643288 11.181129 5.223397 6.599254 25 C 7.163516 5.417136 6.703074 4.055502 2.099771 26 C 4.730119 8.737574 12.488115 6.597775 7.736484 27 C 4.997736 8.066737 11.124446 4.925795 6.651771 28 C 6.107512 10.011211 13.594516 7.514155 8.740556 29 C 6.318624 9.429622 12.348543 6.092366 7.793282 30 C 6.798877 10.330678 13.539091 7.304119 8.773315 31 C 8.227313 11.721946 14.801713 8.527459 10.003806 32 H 2.781433 2.357087 6.084377 3.314283 4.139083 33 H 3.353846 3.895747 7.470159 2.605517 2.077626 34 H 3.475208 2.309152 6.371076 3.366068 2.063575 35 H 4.395668 4.985762 6.983090 2.537927 5.222316 36 H 4.792828 3.953891 5.492192 3.110951 5.218774 37 H 3.807225 4.640618 7.104802 3.857833 5.974244 38 H 5.275995 4.629496 6.440419 0.978115 2.462791 39 H 6.519093 4.506058 4.508953 2.339110 3.896136 40 H 6.953453 2.578651 2.616024 5.858761 5.248944 41 H 8.398247 5.207735 2.602850 4.774686 5.501418 42 H 5.941743 3.465077 6.164505 4.902964 2.137105 43 H 2.458085 6.836732 11.150905 6.243116 6.754724 44 H 8.099239 6.422304 7.213221 4.654513 3.141267 45 H 4.460954 8.715202 12.723928 7.101422 7.999143 46 H 4.925316 7.447281 10.203735 3.989896 5.989501 47 H 6.807331 10.869390 14.586894 8.555309 9.650879 48 H 7.140771 9.904141 12.468691 6.236281 8.083989 6 7 8 9 10 6 N 0.000000 7 N 5.091336 0.000000 8 N 6.958190 2.263724 0.000000 9 N 7.633109 10.635333 12.608800 0.000000 10 C 3.240262 3.009957 4.531473 10.396395 0.000000 11 C 2.504106 4.492921 5.982362 10.076066 1.572642 12 C 3.566553 2.446062 3.625695 10.404142 1.555421 13 C 4.692807 3.474085 4.457985 11.854983 1.542537 14 C 3.050494 5.429872 7.079441 10.143481 2.570061 15 C 1.298182 4.924718 6.526885 8.894939 2.576699 16 C 5.537547 4.357271 4.733546 12.950512 2.585604 17 C 5.532675 3.771445 4.794577 12.265955 2.559820 18 C 1.384325 6.010954 7.768197 6.884060 4.467455 19 C 6.873647 5.288873 5.296739 14.257131 3.879800 20 C 6.870253 4.803276 5.348279 13.628000 3.857592 21 C 6.048931 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531668 7.994667 7.797483 4.856442 23 C 7.426521 5.450456 5.562056 14.542817 4.347264 24 C 2.461847 6.697399 8.586072 5.409885 5.568064 25 C 6.400853 1.327376 1.358438 11.656256 4.163060 26 C 3.755695 7.883818 9.659741 4.843555 6.864710 27 C 2.838254 6.471468 8.542977 4.846807 5.615135 28 C 4.892333 8.724877 10.565950 3.518451 7.959418 29 C 4.226365 7.468015 9.551936 3.521239 6.906413 30 C 5.089077 8.545897 10.523544 2.596356 7.985696 31 C 6.487331 9.668066 11.648436 1.163970 9.303087 32 H 3.334677 5.010475 6.143781 10.966605 2.150742 33 H 2.933024 2.742839 4.174207 9.418352 2.165306 34 H 4.045907 3.318163 3.932662 11.087487 2.198709 35 H 2.826215 5.329314 7.218625 9.362321 2.845343 36 H 4.087161 5.565238 7.048314 11.108714 2.785481 37 H 3.283412 6.432118 8.037184 10.194962 3.518417 38 H 3.789546 1.955364 4.093502 9.699039 1.947386 39 H 5.312554 3.618571 5.026589 11.573657 2.720134 40 H 7.600217 6.119322 5.845834 15.090240 4.741283 41 H 7.617600 5.381891 5.939585 14.049532 4.727915 42 H 6.399729 3.239110 2.152531 12.829254 4.032851 43 H 3.362963 7.398795 8.745728 7.767973 5.879041 44 H 7.108885 2.106050 2.152872 11.809203 5.000806 45 H 4.118725 8.312846 9.932519 5.643975 7.164547 46 H 2.455531 5.721273 7.879310 5.665598 4.826115 47 H 5.858999 9.678162 11.441972 3.498389 8.941523 48 H 4.854202 7.586952 9.732354 3.503402 7.224499 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545965 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896612 2.497643 0.000000 16 C 3.176884 3.117259 1.397962 3.856928 4.507796 17 C 3.586202 3.662133 1.400478 3.651908 4.947124 18 C 3.693103 4.459646 5.944433 4.303327 2.231790 19 C 4.458003 4.424021 2.457947 4.878295 5.847119 20 C 4.761921 4.829533 2.447150 4.710304 6.199297 21 C 4.941081 2.548307 3.663142 6.170619 5.464748 22 C 3.934239 4.625563 6.236001 4.770285 2.452552 23 C 5.091411 5.112155 2.804804 5.214095 6.554170 24 C 4.957893 5.563963 7.076570 5.360068 3.595841 25 C 5.686744 3.495986 4.290466 6.627011 6.184582 26 C 6.194405 6.714457 8.378520 6.636033 4.748974 27 C 5.233977 5.791960 7.081821 5.410628 4.130384 28 C 7.386267 7.832949 9.479921 7.714782 5.997410 29 C 6.598498 7.055434 8.351332 6.685467 5.518910 30 C 7.568435 7.989989 9.476287 7.744371 6.327922 31 C 8.945428 9.309613 10.775918 9.054211 7.741596 32 H 1.093659 2.838214 2.639255 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781360 1.089329 2.839847 4.260678 3.137708 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038340 1.093366 2.723373 38 H 3.236625 2.422259 2.762343 3.796260 3.771560 39 H 3.774076 3.895027 2.132919 3.656858 4.977991 40 H 5.167469 5.105778 3.433306 5.655373 6.482982 41 H 5.645317 5.738287 3.432396 5.414085 7.059275 42 H 5.129775 2.887603 3.960047 6.446131 5.647555 43 H 4.968836 5.511730 7.240146 5.807234 3.512404 44 H 6.537440 4.479823 5.093923 7.346990 7.024442 45 H 6.384034 6.906526 8.651694 6.939517 4.881947 46 H 4.577291 5.181785 6.231817 4.653670 3.718299 47 H 8.327268 8.741135 10.466003 8.688288 6.895609 48 H 7.057958 7.474665 8.593901 7.015667 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669890 6.866496 0.000000 19 C 1.387567 2.790647 8.032033 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800901 4.352644 6.837760 4.569123 5.043401 22 C 6.691867 7.346469 1.374756 8.042663 8.608842 23 C 2.371823 2.392572 8.690022 1.389886 1.388893 24 C 7.941564 7.844904 1.474387 9.298043 9.216256 25 C 4.952649 4.418292 7.270846 5.637830 5.159941 26 C 9.160855 9.208743 2.518006 10.530110 10.575908 27 C 8.135046 7.619915 2.489249 9.445298 8.997572 28 C 10.354924 10.202235 3.790253 11.718132 11.583954 29 C 9.456147 8.788647 3.771493 10.750175 10.157292 30 C 10.496203 10.022483 4.287725 11.826989 11.402483 31 C 11.842534 11.241079 5.720094 13.159602 12.612412 32 H 2.750743 3.857306 4.323177 3.978588 4.823996 33 H 4.149831 4.513289 3.628372 5.486153 5.771442 34 H 2.902046 4.139860 4.791175 4.181592 5.135332 35 H 4.588929 3.870987 4.121353 5.613339 5.026833 36 H 3.402006 3.024750 5.370347 4.186848 3.872567 37 H 4.571195 4.651744 4.315642 5.534685 5.600019 38 H 4.050795 2.940720 4.957540 5.114391 4.265022 39 H 3.355168 1.083173 6.667184 3.873757 2.151364 40 H 2.155750 3.873558 8.676213 1.082967 3.415448 41 H 3.845016 2.168451 8.975957 3.404313 1.083824 42 H 3.721620 4.830638 7.109790 4.414804 5.398655 43 H 7.612522 8.387923 2.218439 8.951158 9.636122 44 H 5.844305 4.979470 7.978423 6.428710 5.631608 45 H 9.289290 9.603517 2.749891 10.658829 10.943135 46 H 7.369391 6.657681 2.675478 8.636591 8.025445 47 H 11.288149 11.233559 4.665551 12.659241 12.613417 48 H 9.790295 8.865469 4.638583 11.031540 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116594 8.889545 0.000000 24 C 7.804304 2.546449 9.844817 0.000000 25 C 2.096058 7.722287 5.704812 7.931750 0.000000 26 C 8.866431 3.040588 11.151277 1.406466 9.065462 27 C 7.928734 3.785777 9.802043 1.406135 7.695605 28 C 9.885556 4.426587 12.256476 2.431518 9.867155 29 C 9.051158 4.970839 11.038164 2.431243 8.620537 30 C 9.976753 5.237713 12.213621 2.813532 9.671271 31 C 11.193330 6.646524 13.486261 4.245917 10.733939 32 H 4.986682 4.229907 4.847645 5.704626 6.082914 33 H 3.212807 3.871118 6.152574 4.633057 3.882065 34 H 2.658149 4.642354 5.125876 6.040114 4.151327 35 H 6.441962 4.883770 5.769503 4.927686 6.570755 36 H 6.205533 5.795621 4.359814 6.424046 6.645259 37 H 7.051434 4.633138 5.967356 5.385286 7.643520 38 H 3.709967 5.718066 5.167903 5.629193 3.182081 39 H 4.733812 7.337594 3.378697 7.476981 4.359052 40 H 5.075423 8.535157 2.164661 10.006487 6.379548 41 H 5.829384 9.484965 2.145790 9.896379 5.632466 42 H 1.080850 6.991689 5.196264 8.194218 3.154959 43 H 7.673279 1.079819 9.861367 2.953571 8.536802 44 H 3.140449 8.543300 6.307218 8.497084 1.081039 45 H 9.046872 2.744147 11.396697 2.166607 9.473540 46 H 7.308838 4.047836 8.896047 2.148702 6.968561 47 H 10.748540 5.087279 13.247579 3.414328 10.789983 48 H 9.353623 5.911642 11.188432 3.414062 8.691024 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101090 7.535759 8.417274 33 H 5.733625 4.909800 6.823678 6.145405 7.008901 34 H 7.083196 6.476375 8.293744 7.780481 8.610063 35 H 6.262570 4.725527 7.206758 5.914064 7.064965 36 H 7.717630 6.398427 8.780446 7.641856 8.755377 37 H 6.541052 5.591888 7.645936 6.848151 7.787934 38 H 6.965581 5.254148 7.809368 6.323629 7.537070 39 H 8.870150 7.072740 9.756054 8.149008 9.442411 40 H 11.179350 10.263181 12.416468 11.595529 12.615828 41 H 11.280760 9.549390 12.217297 10.632499 11.929668 42 H 9.188324 8.482240 10.289080 9.661929 10.512509 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627878 8.110076 10.315977 8.910201 9.992696 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271140 0.000000 34 H 9.969287 2.632003 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761371 0.000000 36 H 10.038573 2.504685 4.730626 4.559517 1.776004 37 H 9.102763 2.483431 4.864426 4.903145 1.774367 38 H 8.700175 4.050710 2.602132 3.472969 3.491861 39 H 10.592175 4.314122 4.552818 4.598600 3.559428 40 H 13.975279 4.506080 6.160861 4.660341 6.484497 41 H 13.077547 5.801481 6.627301 6.136240 5.586589 42 H 11.776153 4.948302 3.598870 2.560378 6.873851 43 H 6.655948 5.164323 4.722177 5.433226 5.936488 44 H 10.955821 7.016601 4.777117 5.203772 7.172626 45 H 4.590951 6.867875 5.948254 7.113265 6.724880 46 H 4.608234 5.582586 4.415893 5.965848 3.871671 47 H 2.679506 8.980835 7.715751 9.136423 8.224873 48 H 2.681522 8.061398 6.627431 8.296569 6.131060 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830392 0.000000 39 H 3.164187 4.713443 2.454631 0.000000 40 H 4.993428 6.183441 6.090259 4.956631 0.000000 41 H 4.535134 6.302393 4.815639 2.503486 4.302640 42 H 6.467758 7.226500 4.536982 5.388226 4.703644 43 H 6.827654 5.588286 6.718535 8.400802 9.375086 44 H 7.335240 8.394379 3.709960 4.758054 7.205007 45 H 8.026170 6.748399 7.500498 9.376261 11.218924 46 H 5.569740 4.982389 4.337243 6.054036 9.507600 47 H 9.765333 8.558199 8.841827 10.813929 13.319401 48 H 7.888259 7.263586 6.398479 8.119454 11.935406 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666845 0.000000 44 H 5.920343 4.170250 9.359239 0.000000 45 H 11.718157 9.245996 2.271320 10.118249 0.000000 46 H 8.531356 7.927032 4.798477 7.359583 4.300288 47 H 13.268173 11.104802 4.721837 11.245011 2.456555 48 H 10.575608 10.055119 6.354240 8.860049 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694283 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6562497837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000001 -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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3164. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1280 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3164. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3164 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000206 -0.000000834 -0.000000593 2 9 0.000000320 -0.000000780 -0.000000531 3 9 0.000000024 -0.000000105 -0.000000133 4 8 0.000000175 0.000000580 0.000000083 5 7 -0.000000237 -0.000000293 0.000000492 6 7 0.000000257 0.000000065 -0.000000404 7 7 -0.000000035 -0.000000020 0.000000855 8 7 -0.000000382 -0.000000513 0.000001503 9 7 -0.000000017 0.000001237 0.000000062 10 6 -0.000000009 -0.000000020 -0.000000159 11 6 0.000000126 -0.000000141 -0.000000449 12 6 -0.000000086 -0.000000525 0.000000356 13 6 -0.000000074 -0.000000105 0.000000370 14 6 0.000000109 0.000000224 -0.000000755 15 6 -0.000000003 -0.000000203 -0.000000273 16 6 0.000000134 -0.000000508 0.000000157 17 6 -0.000000102 0.000000308 -0.000000156 18 6 0.000000214 -0.000000178 -0.000000408 19 6 0.000000159 -0.000000474 -0.000000186 20 6 -0.000000043 0.000000322 -0.000000050 21 6 -0.000000264 -0.000000562 0.000001168 22 6 0.000000142 -0.000000504 -0.000000545 23 6 -0.000000052 -0.000000095 -0.000000051 24 6 0.000000010 0.000000130 -0.000000318 25 6 -0.000000225 -0.000000366 0.000001418 26 6 -0.000000014 -0.000000039 -0.000000311 27 6 0.000000033 0.000000557 -0.000000032 28 6 0.000000109 0.000000274 -0.000000268 29 6 -0.000000097 0.000000870 -0.000000029 30 6 -0.000000066 0.000000683 -0.000000089 31 6 -0.000000275 0.000000918 0.000000110 32 1 0.000000030 -0.000000450 -0.000000553 33 1 -0.000000064 -0.000000427 0.000000352 34 1 -0.000000043 -0.000000826 0.000000279 35 1 0.000000114 0.000000547 -0.000000657 36 1 0.000000143 0.000000305 -0.000000810 37 1 0.000000243 0.000000182 -0.000001088 38 1 -0.000000090 0.000000392 0.000000464 39 1 -0.000000147 0.000000568 0.000000114 40 1 0.000000147 -0.000000775 -0.000000272 41 1 -0.000000071 0.000000614 0.000000057 42 1 -0.000000124 -0.000001028 0.000000894 43 1 0.000000181 -0.000000805 -0.000000528 44 1 -0.000000391 0.000000141 0.000001602 45 1 0.000000149 -0.000000356 -0.000000474 46 1 -0.000000035 0.000000710 -0.000000079 47 1 0.000000054 0.000000119 -0.000000265 48 1 -0.000000132 0.000001183 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001602 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000718 RMS 0.000000104 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 DE= -2.59D-11 DEPred=-1.37D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.22808420D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.586666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801138 2.573668 2 9 0 -3.571799 -1.088431 1.762075 3 9 0 -7.055756 -1.114363 -1.388138 4 8 0 -0.881492 0.248947 -1.298834 5 7 0 -2.097701 2.061160 0.693426 6 7 0 1.545452 -1.031310 0.247031 7 7 0 -1.780929 2.763224 -0.430098 8 7 0 -3.429280 3.811260 0.714021 9 7 0 8.644198 1.043164 -1.642075 10 6 0 -1.567084 -0.226781 -0.158144 11 6 0 -0.895874 -1.588485 0.252272 12 6 0 -1.417776 0.807718 0.993747 13 6 0 -3.056456 -0.467852 -0.479200 14 6 0 -0.813843 -2.555113 -0.943455 15 6 0 0.473757 -1.417733 0.869464 16 6 0 -3.985244 -0.883653 0.479319 17 6 0 -3.549061 -0.283562 -1.777166 18 6 0 2.657255 -1.002418 1.071296 19 6 0 -5.327660 -1.107735 0.209044 20 6 0 -4.888882 -0.495675 -2.100922 21 6 0 -3.082344 2.703242 1.354395 22 6 0 2.414599 -1.387433 2.368538 23 6 0 -5.757330 -0.904322 -1.097015 24 6 0 3.950187 -0.573005 0.507603 25 6 0 -2.610180 3.797926 -0.369608 26 6 0 5.138496 -0.616832 1.258699 27 6 0 4.007941 -0.103717 -0.816651 28 6 0 6.344645 -0.202548 0.711593 29 6 0 5.210080 0.312424 -1.373787 30 6 0 6.390332 0.267274 -0.612925 31 6 0 7.633475 0.695262 -1.181390 32 1 0 -1.542248 -2.027662 1.017396 33 1 0 -0.355617 1.018416 1.134288 34 1 0 -1.835898 0.425659 1.924254 35 1 0 -0.157219 -2.147933 -1.712956 36 1 0 -1.803878 -2.721141 -1.375109 37 1 0 -0.415025 -3.519410 -0.617071 38 1 0 -1.049492 1.210163 -1.366283 39 1 0 -2.849508 0.027230 -2.543520 40 1 0 -6.008114 -1.427826 0.988365 41 1 0 -5.258943 -0.349820 -3.109116 42 1 0 -3.501928 2.336900 2.280667 43 1 0 3.102664 -1.446899 3.198623 44 1 0 -2.616112 4.564909 -1.131414 45 1 0 5.127384 -0.983394 2.279600 46 1 0 3.094386 -0.069959 -1.398039 47 1 0 7.254725 -0.241970 1.300121 48 1 0 5.242806 0.674054 -2.395809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456562 0.000000 3 F 8.782194 4.697070 0.000000 4 O 4.676224 4.288997 6.323616 0.000000 5 N 5.154885 3.637980 6.244931 2.955060 0.000000 6 N 2.575969 5.337123 8.755652 3.149415 4.799501 7 N 6.022557 4.779967 6.616443 2.808073 1.362183 8 N 7.241512 5.012554 6.467779 4.820050 2.199176 9 N 9.388878 12.859336 15.849541 9.564902 11.039895 10 C 3.913956 2.906641 5.694401 1.413340 2.498280 11 C 2.854686 3.112898 6.392173 2.404641 3.867676 12 C 3.742959 2.970779 6.415184 2.419867 1.457260 13 C 5.059760 2.382018 4.151933 2.432297 2.947908 14 C 3.923029 4.132477 6.421446 2.827300 5.063364 15 C 1.768805 4.155926 7.866534 3.052219 4.329675 16 C 5.260089 1.363207 3.601203 3.752051 3.504366 17 C 6.303253 3.629678 3.624705 2.761936 3.702431 18 C 2.554503 6.267830 10.020176 4.439162 5.669030 19 C 6.559970 2.344211 2.353157 4.886993 4.550731 20 C 7.441395 4.124174 2.363510 4.154153 4.704942 21 C 6.039656 3.844809 6.154966 4.231659 1.348581 22 C 1.725638 6.024464 10.191899 5.195342 5.921119 23 C 7.526498 3.603448 1.347137 5.014435 5.039112 24 C 4.000753 7.643274 11.181130 5.223403 6.599266 25 C 7.163514 5.417127 6.703069 4.055499 2.099769 26 C 4.730118 8.737565 12.488117 6.597788 7.736519 27 C 4.997735 8.066718 11.124450 4.925791 6.651758 28 C 6.107512 10.011202 13.594521 7.514167 8.740590 29 C 6.318622 9.429604 12.348549 6.092364 7.793274 30 C 6.798876 10.330664 13.539097 7.304124 8.773329 31 C 8.227312 11.721933 14.801722 8.527464 10.003819 32 H 2.781434 2.357070 6.084363 3.314283 4.139077 33 H 3.353845 3.895735 7.470157 2.605515 2.077627 34 H 3.475201 2.309139 6.371069 3.366068 2.063576 35 H 4.395668 4.985754 6.983092 2.537933 5.222318 36 H 4.792829 3.953885 5.492188 3.110954 5.218771 37 H 3.807226 4.640605 7.104793 3.857837 5.974241 38 H 5.275996 4.629492 6.440428 0.978115 2.462791 39 H 6.519097 4.506057 4.508953 2.339122 3.896139 40 H 6.953433 2.578652 2.616024 5.858763 5.248938 41 H 8.398244 5.207735 2.602850 4.774696 5.501418 42 H 5.941734 3.465071 6.164498 4.902964 2.137105 43 H 2.458085 6.836712 11.150894 6.243117 6.754723 44 H 8.099238 6.422295 7.213215 4.654510 3.141266 45 H 4.460954 8.715196 12.723928 7.101439 7.999194 46 H 4.925314 7.447257 10.203738 3.989881 5.989463 47 H 6.807331 10.869384 14.586900 8.555325 9.650925 48 H 7.140769 9.904121 12.468699 6.236272 8.083964 6 7 8 9 10 6 N 0.000000 7 N 5.091345 0.000000 8 N 6.958198 2.263725 0.000000 9 N 7.633109 10.635354 12.608822 0.000000 10 C 3.240265 3.009953 4.531470 10.396398 0.000000 11 C 2.504106 4.492919 5.982358 10.076066 1.572642 12 C 3.566557 2.446061 3.625694 10.404149 1.555421 13 C 4.692808 3.474080 4.457979 11.854988 1.542536 14 C 3.050493 5.429871 7.079438 10.143481 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537541 4.357264 4.733538 12.950511 2.585601 17 C 5.532681 3.771443 4.794573 12.265969 2.559822 18 C 1.384324 6.010966 7.768207 6.884059 4.467458 19 C 6.873642 5.288868 5.296731 14.257132 3.879799 20 C 6.870258 4.803275 5.348274 13.628015 3.857594 21 C 6.048937 2.209456 1.325951 12.216647 3.628887 22 C 2.320137 6.531674 7.994671 7.797481 4.856443 23 C 7.426521 5.450453 5.562049 14.542826 4.347263 24 C 2.461847 6.697417 8.586089 5.409885 5.568067 25 C 6.400863 1.327376 1.358438 11.656282 4.163056 26 C 3.755693 7.883860 9.659786 4.843555 6.864721 27 C 2.838256 6.471459 8.542965 4.846807 5.615130 28 C 4.892332 8.724918 10.565995 3.518451 7.959428 29 C 4.226366 7.468010 9.551928 3.521239 6.906409 30 C 5.089077 8.545917 10.523564 2.596356 7.985700 31 C 6.487330 9.668087 11.648458 1.163970 9.303090 32 H 3.334678 5.010469 6.143773 10.966606 2.150741 33 H 2.933030 2.742840 4.174207 9.418358 2.165306 34 H 4.045907 3.318163 3.932661 11.087490 2.198709 35 H 2.826214 5.329317 7.218627 9.362321 2.845345 36 H 4.087160 5.565234 7.048309 11.108715 2.785481 37 H 3.283410 6.432117 8.037179 10.194961 3.518417 38 H 3.789554 1.955362 4.093502 9.699050 1.947386 39 H 5.312566 3.618573 5.026588 11.573677 2.720138 40 H 7.600208 6.119317 5.845826 15.090237 4.741280 41 H 7.617608 5.381892 5.939582 14.049553 4.727917 42 H 6.399731 3.239110 2.152532 12.829264 4.032850 43 H 3.362963 7.398799 8.745729 7.767970 5.879041 44 H 7.108896 2.106050 2.152872 11.809236 5.000801 45 H 4.118721 8.312905 9.932584 5.643975 7.164563 46 H 2.455534 5.721235 7.879269 5.665598 4.826100 47 H 5.858997 9.678217 11.442034 3.498389 8.941537 48 H 4.854204 7.586929 9.732326 3.503402 7.224490 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541453 2.545962 0.000000 14 C 1.539760 3.927610 3.098629 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176877 3.117253 1.397962 3.856922 4.507787 17 C 3.586202 3.662134 1.400478 3.651908 4.947126 18 C 3.693102 4.459651 5.944434 4.303326 2.231790 19 C 4.457995 4.424016 2.457947 4.878289 5.847110 20 C 4.761918 4.829533 2.447150 4.710303 6.199297 21 C 4.941078 2.548306 3.663138 6.170617 5.464746 22 C 3.934239 4.625564 6.235999 4.770285 2.452552 23 C 5.091405 5.112152 2.804804 5.214092 6.554165 24 C 4.957893 5.563970 7.076572 5.360066 3.595841 25 C 5.686740 3.495985 4.290459 6.627008 6.184583 26 C 6.194403 6.714480 8.378527 6.636020 4.748972 27 C 5.233979 5.791947 7.081819 5.410640 4.130385 28 C 7.386265 7.832970 9.479929 7.714771 5.997410 29 C 6.598500 7.055424 8.351331 6.685478 5.518911 30 C 7.568435 7.989996 9.476291 7.744370 6.327921 31 C 8.945428 9.309619 10.775923 9.054211 7.741596 32 H 1.093659 2.838210 2.639249 2.157247 2.111439 33 H 2.804597 1.091938 3.479492 4.158978 2.587048 34 H 2.781357 1.089330 2.839844 4.260675 3.137703 35 H 2.172721 4.201324 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038337 1.093366 2.723374 38 H 3.236627 2.422259 2.762346 3.796264 3.771563 39 H 3.774079 3.895032 2.132920 3.656862 4.977998 40 H 5.167460 5.105771 3.433306 5.655365 6.482969 41 H 5.645316 5.738288 3.432396 5.414085 7.059277 42 H 5.129771 2.887603 3.960044 6.446127 5.647551 43 H 4.968837 5.511729 7.240143 5.807235 3.512404 44 H 6.537436 4.479822 5.093915 7.346987 7.024444 45 H 6.384029 6.906563 8.651704 6.939493 4.881944 46 H 4.577295 5.181754 6.231809 4.653697 3.718301 47 H 8.327266 8.741166 10.466014 8.688271 6.895608 48 H 7.057961 7.474644 8.593898 7.015686 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669883 6.866502 0.000000 19 C 1.387567 2.790647 8.032026 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800895 4.352643 6.837767 4.569116 5.043399 22 C 6.691857 7.346471 1.374756 8.042651 8.608841 23 C 2.371823 2.392573 8.690020 1.389886 1.388893 24 C 7.941560 7.844913 1.474387 9.298038 9.216264 25 C 4.952641 4.418287 7.270859 5.637823 5.159936 26 C 9.160855 9.208756 2.518006 10.530109 10.575918 27 C 8.135038 7.619921 2.489249 9.445292 8.997579 28 C 10.354924 10.202249 3.790253 11.718132 11.583967 29 C 9.456140 8.788655 3.771492 10.750171 10.157302 30 C 10.496200 10.022495 4.287724 11.826987 11.402495 31 C 11.842532 11.241092 5.720094 13.159602 12.612426 32 H 2.750730 3.857300 4.323177 3.978573 4.823987 33 H 4.149825 4.513291 3.628379 5.486147 5.771443 34 H 2.902038 4.139859 4.791176 4.181584 5.135330 35 H 4.588927 3.870993 4.121351 5.613338 5.026838 36 H 3.402003 3.024748 5.370346 4.186844 3.872564 37 H 4.571187 4.651743 4.315639 5.534675 5.600016 38 H 4.050797 2.940729 4.957548 5.114395 4.265032 39 H 3.355168 1.083172 6.667197 3.873757 2.151364 40 H 2.155750 3.873558 8.676202 1.082967 3.415448 41 H 3.845016 2.168451 8.975964 3.404313 1.083824 42 H 3.721614 4.830637 7.109793 4.414797 5.398652 43 H 7.612510 8.387924 2.218439 8.951144 9.636120 44 H 5.844297 4.979464 7.978438 6.428702 5.631602 45 H 9.289292 9.603531 2.749890 10.658827 10.943145 46 H 7.369378 6.657684 2.675478 8.636583 8.025450 47 H 11.288152 11.233575 4.665551 12.659242 12.613431 48 H 9.790287 8.865476 4.638582 11.031536 10.203250 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116589 8.889538 0.000000 24 C 7.804316 2.546449 9.844819 0.000000 25 C 2.096057 7.722293 5.704806 7.931769 0.000000 26 C 8.866469 3.040589 11.151281 1.406465 9.065510 27 C 7.928720 3.785775 9.802045 1.406135 7.695595 28 C 9.885592 4.426587 12.256482 2.431518 9.867202 29 C 9.051148 4.970837 11.038168 2.431243 8.620532 30 C 9.976767 5.237712 12.213627 2.813531 9.671295 31 C 11.193344 6.646523 13.486269 4.245917 10.733964 32 H 4.986675 4.229908 4.847633 5.704626 6.082906 33 H 3.212807 3.871121 6.152572 4.633066 3.882066 34 H 2.658149 4.642351 5.125870 6.040117 4.151326 35 H 6.441964 4.883770 5.769505 4.927684 6.570757 36 H 6.205530 5.795621 4.359811 6.424045 6.645253 37 H 7.051430 4.633137 5.967348 5.385283 7.643517 38 H 3.709968 5.718070 5.167910 5.629203 3.182079 39 H 4.733814 7.337603 3.378697 7.476997 4.359050 40 H 5.075415 8.535140 2.164661 10.006478 6.379540 41 H 5.829383 9.484967 2.145790 9.896390 5.632464 42 H 1.080850 6.991686 5.196258 8.194225 3.154959 43 H 7.673276 1.079819 9.861358 2.953570 8.536806 44 H 3.140449 8.543307 6.307212 8.497107 1.081039 45 H 9.046929 2.744149 11.396700 2.166607 9.473606 46 H 7.308799 4.047833 8.896047 2.148702 6.968521 47 H 10.748591 5.087279 13.247586 3.414328 10.790047 48 H 9.353596 5.911640 11.188437 3.414062 8.690999 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101089 7.535761 8.417275 33 H 5.733654 4.909784 6.823703 6.145392 7.008908 34 H 7.083215 6.476361 8.293761 7.780470 8.610066 35 H 6.262556 4.725541 7.206747 5.914076 7.064965 36 H 7.717617 6.398439 8.780436 7.641866 8.755377 37 H 6.541030 5.591907 7.645918 6.848166 7.787932 38 H 6.965604 5.254141 7.809390 6.323625 7.537080 39 H 8.870169 7.072753 9.756075 8.149023 9.442429 40 H 11.179343 10.263172 12.416463 11.595521 12.615822 41 H 11.280773 9.549403 12.217314 10.632515 11.929685 42 H 9.188356 8.482223 10.289110 9.661916 10.512518 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627930 8.110069 10.316031 8.910200 9.992725 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324204 3.271139 0.000000 34 H 9.969290 2.631997 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761369 0.000000 36 H 10.038573 2.504685 4.730626 4.559514 1.776004 37 H 9.102762 2.483430 4.864427 4.903140 1.774367 38 H 8.700185 4.050710 2.602131 3.472970 3.491868 39 H 10.592195 4.314121 4.552825 4.598603 3.559437 40 H 13.975274 4.506063 6.160854 4.660331 6.484494 41 H 13.077567 5.801472 6.627304 6.136238 5.586596 42 H 11.776163 4.948293 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722178 5.433220 5.936489 44 H 10.955853 7.016593 4.777118 5.203771 7.172628 45 H 4.590951 6.867870 5.948300 7.113297 6.724856 46 H 4.608234 5.582590 4.415854 5.965817 3.871703 47 H 2.679506 8.980833 7.715787 9.136449 8.224855 48 H 2.681522 8.061402 6.627406 8.296547 6.131082 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830396 0.000000 39 H 3.164185 4.713445 2.454644 0.000000 40 H 4.993423 6.183428 6.090262 4.956631 0.000000 41 H 4.535131 6.302391 4.815651 2.503486 4.302640 42 H 6.467755 7.226494 4.536984 5.388228 4.703635 43 H 6.827655 5.588287 6.718537 8.400810 9.375067 44 H 7.335232 8.394376 3.709957 4.758051 7.204999 45 H 8.026148 6.748361 7.500530 9.376281 11.218918 46 H 5.569765 4.982428 4.337217 6.054044 9.507589 47 H 9.765317 8.558172 8.841856 10.813952 13.319397 48 H 7.888277 7.263615 6.398464 8.119467 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666839 0.000000 44 H 5.920340 4.170250 9.359244 0.000000 45 H 11.718168 9.246046 2.271328 10.118321 0.000000 46 H 8.531367 7.926993 4.798472 7.359544 4.300287 47 H 13.268190 11.104847 4.721840 11.245082 2.456556 48 H 10.575625 10.055091 6.354236 8.860025 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694291 0.0623815 0.0590897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567207873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1470 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3163 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000209 -0.000000723 -0.000000568 2 9 -0.000000084 -0.000000926 0.000000103 3 9 0.000000048 -0.000000077 -0.000000109 4 8 -0.000000331 0.000000110 0.000000195 5 7 -0.000000039 -0.000000494 0.000001057 6 7 -0.000000098 0.000000020 -0.000000288 7 7 -0.000000456 0.000000033 0.000001131 8 7 -0.000000174 -0.000000474 0.000001243 9 7 -0.000000248 0.000001168 0.000000159 10 6 0.000000034 -0.000000121 0.000000183 11 6 0.000000115 -0.000000160 -0.000000467 12 6 0.000000014 -0.000000336 0.000000323 13 6 0.000000106 -0.000000054 -0.000000458 14 6 0.000000219 0.000000258 -0.000000803 15 6 0.000000252 -0.000000313 -0.000000629 16 6 0.000000016 -0.000000422 -0.000000424 17 6 0.000000032 0.000000306 0.000000255 18 6 0.000000009 -0.000000111 -0.000000332 19 6 0.000000008 -0.000000485 -0.000000150 20 6 -0.000000020 0.000000295 0.000000080 21 6 -0.000000078 -0.000000810 0.000000832 22 6 0.000000197 -0.000000680 -0.000000453 23 6 0.000000112 -0.000000079 -0.000000129 24 6 0.000000089 0.000000146 -0.000000235 25 6 -0.000000394 0.000000221 0.000001271 26 6 0.000000165 0.000000006 -0.000000343 27 6 -0.000000076 0.000000592 -0.000000212 28 6 -0.000000053 0.000000235 -0.000000183 29 6 -0.000000051 0.000000823 -0.000000008 30 6 -0.000000024 0.000000703 -0.000000065 31 6 0.000000069 0.000001021 -0.000000044 32 1 0.000000342 -0.000000450 -0.000000619 33 1 -0.000000043 -0.000000368 0.000000399 34 1 0.000000083 -0.000000712 0.000000165 35 1 0.000000100 0.000000547 -0.000000675 36 1 0.000000179 0.000000313 -0.000000795 37 1 0.000000247 0.000000153 -0.000001122 38 1 -0.000000200 0.000000331 0.000000457 39 1 -0.000000017 0.000000656 0.000000137 40 1 0.000000117 -0.000000797 -0.000000237 41 1 -0.000000078 0.000000603 0.000000094 42 1 -0.000000115 -0.000001001 0.000000909 43 1 0.000000221 -0.000000807 -0.000000542 44 1 -0.000000396 0.000000194 0.000001600 45 1 0.000000124 -0.000000345 -0.000000409 46 1 -0.000000050 0.000000678 -0.000000087 47 1 0.000000047 0.000000146 -0.000000264 48 1 -0.000000131 0.000001187 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001600 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000773 RMS 0.000000111 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= 3.96D-11 DEPred=-1.59D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.40644766D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 0.00000 0.00000 1.87876 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0.00000 0.00000 -0.00825 D85 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D86 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13631 D87 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D88 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D89 -3.05551 -0.00000 0.00000 -0.00004 -0.00004 -3.05555 D90 0.08706 -0.00000 0.00000 -0.00004 -0.00004 0.08702 D91 0.09069 -0.00000 0.00000 -0.00004 -0.00004 0.09065 D92 -3.04992 -0.00000 0.00000 -0.00004 -0.00004 -3.04996 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 -0.00001 -0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.686962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751896 -1.801158 2.573665 2 9 0 -3.571818 -1.088437 1.762075 3 9 0 -7.055756 -1.114342 -1.388157 4 8 0 -0.881494 0.248938 -1.298828 5 7 0 -2.097693 2.061156 0.693436 6 7 0 1.545449 -1.031315 0.247031 7 7 0 -1.780915 2.763221 -0.430086 8 7 0 -3.429261 3.811263 0.714034 9 7 0 8.644187 1.043178 -1.642084 10 6 0 -1.567086 -0.226789 -0.158137 11 6 0 -0.895876 -1.588495 0.252274 12 6 0 -1.417774 0.807710 0.993755 13 6 0 -3.056457 -0.467855 -0.479197 14 6 0 -0.813847 -2.555119 -0.943456 15 6 0 0.473756 -1.417745 0.869463 16 6 0 -3.985253 -0.883654 0.479316 17 6 0 -3.549055 -0.283557 -1.777165 18 6 0 2.657254 -1.002423 1.071295 19 6 0 -5.327669 -1.107728 0.209034 20 6 0 -4.888876 -0.495663 -2.100928 21 6 0 -3.082333 2.703241 1.354404 22 6 0 2.414602 -1.387448 2.368534 23 6 0 -5.757331 -0.904309 -1.097026 24 6 0 3.950183 -0.573003 0.507601 25 6 0 -2.610160 3.797929 -0.369594 26 6 0 5.138486 -0.616785 1.258710 27 6 0 4.007941 -0.103755 -0.816667 28 6 0 6.344632 -0.202497 0.711602 29 6 0 5.210079 0.312389 -1.373805 30 6 0 6.390325 0.267282 -0.612930 31 6 0 7.633466 0.695274 -1.181398 32 1 0 -1.542248 -2.027675 1.017399 33 1 0 -0.355614 1.018403 1.134296 34 1 0 -1.835898 0.425651 1.924261 35 1 0 -0.157225 -2.147934 -1.712958 36 1 0 -1.803882 -2.721145 -1.375110 37 1 0 -0.415027 -3.519416 -0.617077 38 1 0 -1.049491 1.210155 -1.366275 39 1 0 -2.849498 0.027236 -2.543513 40 1 0 -6.008128 -1.427819 0.988351 41 1 0 -5.258932 -0.349802 -3.109123 42 1 0 -3.501921 2.336899 2.280674 43 1 0 3.102669 -1.446921 3.198616 44 1 0 -2.616086 4.564915 -1.131397 45 1 0 5.127370 -0.983310 2.279624 46 1 0 3.094392 -0.070030 -1.398065 47 1 0 7.254707 -0.241884 1.300141 48 1 0 5.242808 0.673986 -2.395838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456585 0.000000 3 F 8.782208 4.697069 0.000000 4 O 4.676223 4.289002 6.323609 0.000000 5 N 5.154890 3.637990 6.244934 2.955061 0.000000 6 N 2.575968 5.337138 8.755654 3.149410 4.799493 7 N 6.022558 4.779976 6.616445 2.808076 1.362184 8 N 7.241518 5.012562 6.467786 4.820051 2.199176 9 N 9.388879 12.859349 15.849530 9.564896 11.039878 10 C 3.913957 2.906647 5.694401 1.413339 2.498281 11 C 2.854686 3.112912 6.392180 2.404638 3.867679 12 C 3.742963 2.970790 6.415188 2.419867 1.457261 13 C 5.059765 2.382020 4.151933 2.432293 2.947913 14 C 3.923028 4.132488 6.421451 2.827296 5.063365 15 C 1.768805 4.155944 7.866541 3.052216 4.329675 16 C 5.260104 1.363208 3.601203 3.752050 3.504373 17 C 6.303254 3.629678 3.624704 2.761927 3.702431 18 C 2.554503 6.267847 10.020179 4.439158 5.669022 19 C 6.559987 2.344210 2.353157 4.886989 4.550738 20 C 7.441401 4.124174 2.363510 4.154143 4.704943 21 C 6.039662 3.844816 6.154971 4.231658 1.348581 22 C 1.725638 6.024485 10.191908 5.195339 5.921117 23 C 7.526510 3.603447 1.347137 5.014428 5.039116 24 C 4.000754 7.643289 11.181129 5.223397 6.599252 25 C 7.163517 5.417137 6.703074 4.055502 2.099771 26 C 4.730119 8.737575 12.488115 6.597775 7.736484 27 C 4.997736 8.066738 11.124446 4.925794 6.651768 28 C 6.107512 10.011212 13.594516 7.514155 8.740555 29 C 6.318624 9.429622 12.348542 6.092365 7.793279 30 C 6.798877 10.330678 13.539090 7.304118 8.773313 31 C 8.227313 11.721946 14.801713 8.527458 10.003803 32 H 2.781433 2.357088 6.084378 3.314282 4.139083 33 H 3.353846 3.895747 7.470160 2.605517 2.077626 34 H 3.475209 2.309153 6.371077 3.366068 2.063575 35 H 4.395668 4.985763 6.983090 2.537926 5.222316 36 H 4.792828 3.953892 5.492192 3.110951 5.218774 37 H 3.807224 4.640620 7.104803 3.857832 5.974244 38 H 5.275996 4.629496 6.440418 0.978115 2.462791 39 H 6.519092 4.506058 4.508953 2.339109 3.896136 40 H 6.953454 2.578650 2.616024 5.858761 5.248945 41 H 8.398248 5.207735 2.602850 4.774685 5.501418 42 H 5.941744 3.465077 6.164505 4.902963 2.137105 43 H 2.458085 6.836734 11.150906 6.243116 6.754724 44 H 8.099239 6.422304 7.213221 4.654514 3.141267 45 H 4.460954 8.715203 12.723928 7.101422 7.999143 46 H 4.925316 7.447280 10.203734 3.989895 5.989497 47 H 6.807331 10.869392 14.586894 8.555309 9.650879 48 H 7.140770 9.904141 12.468690 6.236279 8.083985 6 7 8 9 10 6 N 0.000000 7 N 5.091335 0.000000 8 N 6.958189 2.263724 0.000000 9 N 7.633109 10.635330 12.608796 0.000000 10 C 3.240262 3.009957 4.531473 10.396394 0.000000 11 C 2.504106 4.492922 5.982362 10.076066 1.572642 12 C 3.566553 2.446062 3.625695 10.404141 1.555421 13 C 4.692807 3.474086 4.457986 11.854982 1.542537 14 C 3.050494 5.429872 7.079441 10.143482 2.570061 15 C 1.298182 4.924718 6.526885 8.894939 2.576699 16 C 5.537547 4.357271 4.733547 12.950512 2.585604 17 C 5.532674 3.771445 4.794577 12.265954 2.559820 18 C 1.384325 6.010953 7.768196 6.884060 4.467455 19 C 6.873648 5.288874 5.296740 14.257131 3.879800 20 C 6.870253 4.803276 5.348280 13.627999 3.857592 21 C 6.048930 2.209455 1.325951 12.216629 3.628888 22 C 2.320137 6.531668 7.994667 7.797483 4.856442 23 C 7.426521 5.450456 5.562056 14.542816 4.347264 24 C 2.461847 6.697398 8.586071 5.409885 5.568063 25 C 6.400852 1.327376 1.358438 11.656252 4.163061 26 C 3.755694 7.883818 9.659740 4.843555 6.864710 27 C 2.838255 6.471465 8.542974 4.846807 5.615134 28 C 4.892333 8.724876 10.565949 3.518451 7.959417 29 C 4.226365 7.468011 9.551932 3.521239 6.906412 30 C 5.089077 8.545894 10.523541 2.596356 7.985696 31 C 6.487331 9.668063 11.648433 1.163970 9.303086 32 H 3.334677 5.010475 6.143782 10.966605 2.150742 33 H 2.933023 2.742839 4.174207 9.418350 2.165306 34 H 4.045906 3.318163 3.932662 11.087485 2.198709 35 H 2.826216 5.329314 7.218625 9.362322 2.845343 36 H 4.087161 5.565238 7.048315 11.108715 2.785482 37 H 3.283413 6.432119 8.037184 10.194963 3.518417 38 H 3.789546 1.955364 4.093502 9.699038 1.947386 39 H 5.312553 3.618572 5.026589 11.573655 2.720133 40 H 7.600217 6.119323 5.845835 15.090240 4.741283 41 H 7.617600 5.381891 5.939586 14.049530 4.727915 42 H 6.399728 3.239110 2.152531 12.829251 4.032851 43 H 3.362963 7.398795 8.745728 7.767973 5.879041 44 H 7.108884 2.106050 2.152872 11.809199 5.000807 45 H 4.118725 8.312847 9.932520 5.643975 7.164547 46 H 2.455531 5.721269 7.879306 5.665598 4.826114 47 H 5.858999 9.678161 11.441971 3.498389 8.941523 48 H 4.854202 7.586948 9.732348 3.503402 7.224498 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541456 2.545965 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896612 2.497643 0.000000 16 C 3.176885 3.117259 1.397962 3.856928 4.507797 17 C 3.586202 3.662133 1.400478 3.651908 4.947124 18 C 3.693103 4.459646 5.944433 4.303327 2.231790 19 C 4.458003 4.424022 2.457947 4.878295 5.847120 20 C 4.761921 4.829533 2.447150 4.710304 6.199297 21 C 4.941081 2.548307 3.663142 6.170619 5.464748 22 C 3.934239 4.625563 6.236001 4.770285 2.452552 23 C 5.091411 5.112155 2.804804 5.214096 6.554170 24 C 4.957893 5.563962 7.076569 5.360068 3.595841 25 C 5.686744 3.495986 4.290467 6.627011 6.184582 26 C 6.194405 6.714456 8.378520 6.636033 4.748974 27 C 5.233977 5.791958 7.081821 5.410629 4.130384 28 C 7.386267 7.832948 9.479921 7.714782 5.997410 29 C 6.598499 7.055432 8.351331 6.685468 5.518910 30 C 7.568435 7.989988 9.476286 7.744371 6.327922 31 C 8.945428 9.309611 10.775918 9.054212 7.741596 32 H 1.093659 2.838214 2.639256 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781361 1.089329 2.839847 4.260679 3.137708 35 H 2.172721 4.201322 3.570768 1.090451 2.756849 36 H 2.180768 4.267718 2.729271 1.092730 3.453201 37 H 2.171507 4.724860 4.038340 1.093366 2.723373 38 H 3.236625 2.422259 2.762343 3.796260 3.771560 39 H 3.774076 3.895027 2.132919 3.656858 4.977991 40 H 5.167470 5.105778 3.433306 5.655373 6.482983 41 H 5.645317 5.738287 3.432396 5.414085 7.059275 42 H 5.129776 2.887603 3.960047 6.446131 5.647555 43 H 4.968836 5.511731 7.240146 5.807234 3.512404 44 H 6.537440 4.479823 5.093924 7.346991 7.024442 45 H 6.384034 6.906527 8.651694 6.939516 4.881947 46 H 4.577291 5.181782 6.231816 4.653672 3.718299 47 H 8.327268 8.741135 10.466003 8.688288 6.895609 48 H 7.057958 7.474662 8.593900 7.015668 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669890 6.866495 0.000000 19 C 1.387567 2.790647 8.032034 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800902 4.352644 6.837759 4.569123 5.043402 22 C 6.691868 7.346469 1.374756 8.042663 8.608842 23 C 2.371823 2.392572 8.690022 1.389886 1.388893 24 C 7.941565 7.844903 1.474387 9.298043 9.216256 25 C 4.952650 4.418292 7.270845 5.637831 5.159941 26 C 9.160856 9.208743 2.518006 10.530111 10.575907 27 C 8.135046 7.619914 2.489249 9.445297 8.997571 28 C 10.354924 10.202235 3.790253 11.718133 11.583954 29 C 9.456146 8.788645 3.771493 10.750174 10.157290 30 C 10.496203 10.022482 4.287725 11.826989 11.402482 31 C 11.842534 11.241078 5.720094 13.159602 12.612411 32 H 2.750744 3.857306 4.323177 3.978589 4.823997 33 H 4.149831 4.513289 3.628371 5.486153 5.771442 34 H 2.902046 4.139860 4.791175 4.181593 5.135333 35 H 4.588929 3.870987 4.121353 5.613339 5.026833 36 H 3.402007 3.024750 5.370347 4.186849 3.872567 37 H 4.571196 4.651744 4.315642 5.534686 5.600020 38 H 4.050795 2.940719 4.957540 5.114390 4.265021 39 H 3.355168 1.083173 6.667184 3.873757 2.151364 40 H 2.155750 3.873558 8.676214 1.082967 3.415448 41 H 3.845016 2.168451 8.975956 3.404313 1.083824 42 H 3.721620 4.830638 7.109789 4.414805 5.398656 43 H 7.612522 8.387923 2.218439 8.951159 9.636122 44 H 5.844306 4.979471 7.978422 6.428710 5.631608 45 H 9.289291 9.603517 2.749891 10.658830 10.943135 46 H 7.369390 6.657680 2.675478 8.636590 8.025444 47 H 11.288150 11.233558 4.665551 12.659241 12.613417 48 H 9.790295 8.865468 4.638583 11.031539 10.203239 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116595 8.889545 0.000000 24 C 7.804303 2.546449 9.844817 0.000000 25 C 2.096058 7.722287 5.704812 7.931748 0.000000 26 C 8.866431 3.040588 11.151277 1.406466 9.065462 27 C 7.928731 3.785777 9.802042 1.406135 7.695601 28 C 9.885555 4.426587 12.256476 2.431518 9.867153 29 C 9.051155 4.970839 11.038163 2.431243 8.620532 30 C 9.976751 5.237713 12.213620 2.813532 9.671268 31 C 11.193327 6.646524 13.486260 4.245917 10.733935 32 H 4.986683 4.229907 4.847646 5.704626 6.082915 33 H 3.212807 3.871118 6.152575 4.633056 3.882065 34 H 2.658149 4.642354 5.125877 6.040113 4.151327 35 H 6.441962 4.883770 5.769503 4.927686 6.570754 36 H 6.205534 5.795621 4.359815 6.424046 6.645260 37 H 7.051434 4.633138 5.967357 5.385286 7.643520 38 H 3.709966 5.718066 5.167902 5.629192 3.182081 39 H 4.733812 7.337593 3.378697 7.476980 4.359052 40 H 5.075423 8.535158 2.164661 10.006488 6.379548 41 H 5.829384 9.484965 2.145790 9.896378 5.632467 42 H 1.080850 6.991690 5.196264 8.194216 3.154959 43 H 7.673279 1.079819 9.861368 2.953571 8.536802 44 H 3.140449 8.543299 6.307219 8.497083 1.081039 45 H 9.046873 2.744147 11.396698 2.166607 9.473541 46 H 7.308834 4.047836 8.896047 2.148702 6.968557 47 H 10.748540 5.087279 13.247579 3.414328 10.789982 48 H 9.353618 5.911642 11.188431 3.414062 8.691018 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535759 8.417274 33 H 5.733624 4.909797 6.823677 6.145402 7.008899 34 H 7.083196 6.476374 8.293744 7.780479 8.610062 35 H 6.262570 4.725528 7.206758 5.914065 7.064966 36 H 7.717629 6.398428 8.780446 7.641857 8.755378 37 H 6.541051 5.591890 7.645936 6.848152 7.787934 38 H 6.965581 5.254146 7.809368 6.323627 7.537069 39 H 8.870149 7.072738 9.756053 8.149006 9.442409 40 H 11.179350 10.263181 12.416469 11.595528 12.615828 41 H 11.280759 9.549389 12.217297 10.632498 11.929667 42 H 9.188324 8.482237 10.289079 9.661926 10.512507 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627877 8.110072 10.315975 8.910197 9.992692 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969286 2.632003 1.779506 0.000000 35 H 8.310310 3.063919 4.262852 4.761371 0.000000 36 H 10.038574 2.504685 4.730626 4.559518 1.776004 37 H 9.102763 2.483431 4.864426 4.903145 1.774367 38 H 8.700174 4.050710 2.602133 3.472969 3.491861 39 H 10.592174 4.314122 4.552818 4.598600 3.559427 40 H 13.975279 4.506081 6.160862 4.660342 6.484498 41 H 13.077546 5.801481 6.627301 6.136240 5.586588 42 H 11.776150 4.948302 3.598870 2.560378 6.873851 43 H 6.655948 5.164323 4.722177 5.433226 5.936488 44 H 10.955818 7.016602 4.777117 5.203772 7.172626 45 H 4.590951 6.867875 5.948255 7.113266 6.724879 46 H 4.608234 5.582586 4.415890 5.965845 3.871673 47 H 2.679506 8.980835 7.715751 9.136423 8.224872 48 H 2.681522 8.061398 6.627428 8.296566 6.131062 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830392 0.000000 39 H 3.164186 4.713442 2.454630 0.000000 40 H 4.993428 6.183442 6.090259 4.956631 0.000000 41 H 4.535134 6.302393 4.815638 2.503486 4.302640 42 H 6.467759 7.226500 4.536982 5.388226 4.703644 43 H 6.827654 5.588286 6.718536 8.400802 9.375087 44 H 7.335240 8.394379 3.709960 4.758055 7.205008 45 H 8.026169 6.748398 7.500499 9.376261 11.218926 46 H 5.569742 4.982392 4.337240 6.054034 9.507599 47 H 9.765333 8.558199 8.841827 10.813928 13.319401 48 H 7.888260 7.263588 6.398477 8.119452 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666846 0.000000 44 H 5.920344 4.170250 9.359239 0.000000 45 H 11.718156 9.245997 2.271321 10.118250 0.000000 46 H 8.531354 7.927028 4.798476 7.359578 4.300288 47 H 13.268173 11.104802 4.721837 11.245010 2.456555 48 H 10.575607 10.055115 6.354240 8.860043 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694282 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6562323345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000001 -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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3410. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1453 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3410. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2408 727. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000211 -0.000000856 -0.000000589 2 9 0.000000359 -0.000000771 -0.000000553 3 9 0.000000016 -0.000000108 -0.000000134 4 8 0.000000220 0.000000619 0.000000077 5 7 -0.000000275 -0.000000265 0.000000464 6 7 0.000000255 0.000000051 -0.000000418 7 7 0.000000013 -0.000000039 0.000000823 8 7 -0.000000396 -0.000000534 0.000001530 9 7 -0.000000034 0.000001230 0.000000071 10 6 -0.000000026 -0.000000023 -0.000000185 11 6 0.000000123 -0.000000135 -0.000000446 12 6 -0.000000092 -0.000000540 0.000000351 13 6 -0.000000095 -0.000000109 0.000000414 14 6 0.000000100 0.000000225 -0.000000756 15 6 0.000000013 -0.000000165 -0.000000260 16 6 0.000000149 -0.000000506 0.000000161 17 6 -0.000000115 0.000000305 -0.000000168 18 6 0.000000188 -0.000000184 -0.000000419 19 6 0.000000157 -0.000000474 -0.000000194 20 6 -0.000000042 0.000000322 -0.000000047 21 6 -0.000000270 -0.000000544 0.000001190 22 6 0.000000138 -0.000000493 -0.000000527 23 6 -0.000000047 -0.000000090 -0.000000053 24 6 0.000000014 0.000000126 -0.000000309 25 6 -0.000000218 -0.000000406 0.000001439 26 6 0.000000001 -0.000000038 -0.000000300 27 6 0.000000025 0.000000556 -0.000000042 28 6 0.000000112 0.000000274 -0.000000268 29 6 -0.000000089 0.000000877 -0.000000039 30 6 -0.000000068 0.000000678 -0.000000076 31 6 -0.000000251 0.000000927 0.000000097 32 1 0.000000008 -0.000000453 -0.000000543 33 1 -0.000000061 -0.000000430 0.000000349 34 1 -0.000000055 -0.000000833 0.000000290 35 1 0.000000112 0.000000546 -0.000000653 36 1 0.000000143 0.000000305 -0.000000811 37 1 0.000000241 0.000000185 -0.000001085 38 1 -0.000000073 0.000000405 0.000000454 39 1 -0.000000161 0.000000558 0.000000119 40 1 0.000000147 -0.000000776 -0.000000270 41 1 -0.000000070 0.000000615 0.000000057 42 1 -0.000000124 -0.000001025 0.000000887 43 1 0.000000179 -0.000000806 -0.000000525 44 1 -0.000000389 0.000000139 0.000001598 45 1 0.000000149 -0.000000355 -0.000000480 46 1 -0.000000040 0.000000710 -0.000000081 47 1 0.000000052 0.000000119 -0.000000267 48 1 -0.000000132 0.000001184 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001598 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000833 RMS 0.000000119 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= -2.50D-11 DEPred=-1.69D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.62653580D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67083 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87030 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92919 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87041 0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92374 -0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 -0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25020 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 0.00000 0.00000 -0.00001 -0.00001 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78352 D6 -0.70596 0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.908130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801138 2.573668 2 9 0 -3.571798 -1.088431 1.762075 3 9 0 -7.055756 -1.114364 -1.388137 4 8 0 -0.881491 0.248948 -1.298835 5 7 0 -2.097702 2.061160 0.693425 6 7 0 1.545452 -1.031310 0.247031 7 7 0 -1.780929 2.763224 -0.430099 8 7 0 -3.429281 3.811260 0.714020 9 7 0 8.644198 1.043164 -1.642074 10 6 0 -1.567084 -0.226781 -0.158144 11 6 0 -0.895874 -1.588485 0.252272 12 6 0 -1.417776 0.807719 0.993747 13 6 0 -3.056455 -0.467852 -0.479201 14 6 0 -0.813843 -2.555113 -0.943455 15 6 0 0.473757 -1.417733 0.869464 16 6 0 -3.985244 -0.883652 0.479319 17 6 0 -3.549061 -0.283562 -1.777167 18 6 0 2.657255 -1.002417 1.071296 19 6 0 -5.327660 -1.107735 0.209045 20 6 0 -4.888882 -0.495676 -2.100922 21 6 0 -3.082344 2.703243 1.354394 22 6 0 2.414599 -1.387433 2.368538 23 6 0 -5.757330 -0.904323 -1.097014 24 6 0 3.950187 -0.573005 0.507603 25 6 0 -2.610181 3.797926 -0.369609 26 6 0 5.138496 -0.616834 1.258698 27 6 0 4.007941 -0.103715 -0.816650 28 6 0 6.344645 -0.202550 0.711593 29 6 0 5.210080 0.312426 -1.373786 30 6 0 6.390333 0.267274 -0.612924 31 6 0 7.633475 0.695262 -1.181390 32 1 0 -1.542248 -2.027662 1.017396 33 1 0 -0.355617 1.018417 1.134287 34 1 0 -1.835898 0.425659 1.924254 35 1 0 -0.157219 -2.147933 -1.712956 36 1 0 -1.803878 -2.721140 -1.375109 37 1 0 -0.415026 -3.519409 -0.617070 38 1 0 -1.049491 1.210164 -1.366284 39 1 0 -2.849509 0.027230 -2.543520 40 1 0 -6.008113 -1.427827 0.988366 41 1 0 -5.258944 -0.349821 -3.109116 42 1 0 -3.501928 2.336901 2.280666 43 1 0 3.102664 -1.446899 3.198623 44 1 0 -2.616114 4.564909 -1.131415 45 1 0 5.127384 -0.983397 2.279599 46 1 0 3.094386 -0.069956 -1.398038 47 1 0 7.254725 -0.241974 1.300120 48 1 0 5.242806 0.674057 -2.395808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456560 0.000000 3 F 8.782193 4.697070 0.000000 4 O 4.676224 4.288997 6.323617 0.000000 5 N 5.154886 3.637980 6.244931 2.955060 0.000000 6 N 2.575969 5.337122 8.755652 3.149415 4.799501 7 N 6.022558 4.779966 6.616443 2.808073 1.362183 8 N 7.241513 5.012554 6.467778 4.820050 2.199176 9 N 9.388878 12.859334 15.849541 9.564902 11.039895 10 C 3.913956 2.906640 5.694401 1.413340 2.498279 11 C 2.854686 3.112897 6.392173 2.404641 3.867676 12 C 3.742960 2.970778 6.415184 2.419867 1.457260 13 C 5.059760 2.382018 4.151933 2.432297 2.947908 14 C 3.923029 4.132476 6.421446 2.827301 5.063363 15 C 1.768805 4.155924 7.866534 3.052219 4.329675 16 C 5.260089 1.363207 3.601203 3.752051 3.504366 17 C 6.303253 3.629678 3.624705 2.761937 3.702430 18 C 2.554503 6.267829 10.020176 4.439163 5.669031 19 C 6.559969 2.344211 2.353157 4.886993 4.550731 20 C 7.441395 4.124174 2.363510 4.154153 4.704942 21 C 6.039656 3.844809 6.154965 4.231659 1.348581 22 C 1.725638 6.024463 10.191899 5.195342 5.921120 23 C 7.526497 3.603448 1.347137 5.014436 5.039111 24 C 4.000753 7.643273 11.181130 5.223403 6.599266 25 C 7.163514 5.417127 6.703068 4.055499 2.099769 26 C 4.730118 8.737564 12.488117 6.597788 7.736521 27 C 4.997735 8.066717 11.124450 4.925791 6.651758 28 C 6.107512 10.011201 13.594521 7.514168 8.740591 29 C 6.318622 9.429602 12.348549 6.092363 7.793273 30 C 6.798876 10.330663 13.539098 7.304124 8.773329 31 C 8.227312 11.721932 14.801723 8.527464 10.003820 32 H 2.781434 2.357068 6.084362 3.314284 4.139076 33 H 3.353846 3.895734 7.470156 2.605515 2.077627 34 H 3.475201 2.309138 6.371068 3.366068 2.063576 35 H 4.395668 4.985753 6.983092 2.537933 5.222319 36 H 4.792828 3.953885 5.492187 3.110954 5.218771 37 H 3.807225 4.640603 7.104793 3.857837 5.974241 38 H 5.275997 4.629492 6.440428 0.978115 2.462791 39 H 6.519098 4.506057 4.508953 2.339123 3.896139 40 H 6.953432 2.578652 2.616024 5.858764 5.248937 41 H 8.398244 5.207735 2.602850 4.774697 5.501418 42 H 5.941734 3.465070 6.164498 4.902965 2.137105 43 H 2.458085 6.836710 11.150894 6.243117 6.754724 44 H 8.099238 6.422294 7.213215 4.654510 3.141265 45 H 4.460954 8.715195 12.723928 7.101440 7.999196 46 H 4.925314 7.447255 10.203738 3.989880 5.989462 47 H 6.807331 10.869383 14.586900 8.555325 9.650927 48 H 7.140769 9.904120 12.468699 6.236272 8.083963 6 7 8 9 10 6 N 0.000000 7 N 5.091346 0.000000 8 N 6.958198 2.263725 0.000000 9 N 7.633109 10.635355 12.608823 0.000000 10 C 3.240265 3.009953 4.531470 10.396398 0.000000 11 C 2.504106 4.492919 5.982358 10.076066 1.572642 12 C 3.566557 2.446061 3.625694 10.404149 1.555421 13 C 4.692808 3.474079 4.457978 11.854988 1.542536 14 C 3.050493 5.429871 7.079438 10.143481 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537541 4.357264 4.733538 12.950511 2.585601 17 C 5.532682 3.771443 4.794572 12.265970 2.559822 18 C 1.384324 6.010967 7.768208 6.884059 4.467458 19 C 6.873642 5.288868 5.296730 14.257132 3.879798 20 C 6.870258 4.803274 5.348273 13.628016 3.857594 21 C 6.048937 2.209456 1.325951 12.216648 3.628887 22 C 2.320137 6.531675 7.994671 7.797481 4.856443 23 C 7.426521 5.450453 5.562048 14.542827 4.347263 24 C 2.461847 6.697418 8.586089 5.409885 5.568067 25 C 6.400863 1.327376 1.358438 11.656283 4.163055 26 C 3.755693 7.883862 9.659788 4.843555 6.864721 27 C 2.838256 6.471458 8.542964 4.846807 5.615129 28 C 4.892332 8.724920 10.565997 3.518451 7.959428 29 C 4.226366 7.468010 9.551928 3.521239 6.906409 30 C 5.089077 8.545918 10.523565 2.596356 7.985700 31 C 6.487330 9.668087 11.648459 1.163970 9.303090 32 H 3.334678 5.010468 6.143772 10.966606 2.150741 33 H 2.933030 2.742840 4.174207 9.418358 2.165306 34 H 4.045907 3.318163 3.932661 11.087490 2.198709 35 H 2.826214 5.329317 7.218627 9.362322 2.845345 36 H 4.087160 5.565233 7.048308 11.108715 2.785481 37 H 3.283411 6.432117 8.037179 10.194962 3.518417 38 H 3.789554 1.955362 4.093503 9.699050 1.947386 39 H 5.312567 3.618573 5.026588 11.573678 2.720138 40 H 7.600207 6.119316 5.845825 15.090236 4.741280 41 H 7.617608 5.381892 5.939582 14.049554 4.727917 42 H 6.399731 3.239110 2.152532 12.829265 4.032850 43 H 3.362963 7.398800 8.745729 7.767970 5.879041 44 H 7.108896 2.106050 2.152872 11.809237 5.000800 45 H 4.118721 8.312907 9.932587 5.643975 7.164563 46 H 2.455534 5.721234 7.879267 5.665598 4.826100 47 H 5.858997 9.678219 11.442036 3.498388 8.941537 48 H 4.854204 7.586928 9.732325 3.503402 7.224489 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541453 2.545962 0.000000 14 C 1.539760 3.927610 3.098629 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176876 3.117252 1.397962 3.856922 4.507787 17 C 3.586202 3.662134 1.400478 3.651909 4.947126 18 C 3.693102 4.459651 5.944434 4.303325 2.231790 19 C 4.457994 4.424015 2.457947 4.878288 5.847109 20 C 4.761918 4.829533 2.447150 4.710303 6.199297 21 C 4.941078 2.548306 3.663138 6.170617 5.464746 22 C 3.934239 4.625564 6.235999 4.770285 2.452552 23 C 5.091405 5.112152 2.804804 5.214092 6.554164 24 C 4.957893 5.563970 7.076572 5.360066 3.595841 25 C 5.686739 3.495985 4.290458 6.627008 6.184583 26 C 6.194403 6.714481 8.378528 6.636019 4.748972 27 C 5.233979 5.791947 7.081819 5.410641 4.130385 28 C 7.386265 7.832971 9.479930 7.714771 5.997410 29 C 6.598500 7.055424 8.351331 6.685478 5.518911 30 C 7.568435 7.989996 9.476291 7.744370 6.327921 31 C 8.945428 9.309619 10.775923 9.054211 7.741596 32 H 1.093659 2.838210 2.639248 2.157247 2.111439 33 H 2.804597 1.091938 3.479492 4.158978 2.587048 34 H 2.781356 1.089330 2.839844 4.260675 3.137703 35 H 2.172721 4.201324 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729270 1.092730 3.453201 37 H 2.171507 4.724857 4.038337 1.093366 2.723374 38 H 3.236627 2.422259 2.762346 3.796265 3.771564 39 H 3.774080 3.895033 2.132920 3.656862 4.977999 40 H 5.167459 5.105770 3.433306 5.655364 6.482968 41 H 5.645316 5.738288 3.432396 5.414085 7.059277 42 H 5.129771 2.887603 3.960044 6.446127 5.647551 43 H 4.968837 5.511729 7.240143 5.807234 3.512404 44 H 6.537436 4.479822 5.093914 7.346987 7.024444 45 H 6.384029 6.906565 8.651705 6.939492 4.881944 46 H 4.577295 5.181752 6.231808 4.653699 3.718301 47 H 8.327266 8.741167 10.466014 8.688270 6.895608 48 H 7.057961 7.474643 8.593897 7.015687 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669883 6.866502 0.000000 19 C 1.387567 2.790647 8.032026 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800895 4.352643 6.837767 4.569115 5.043398 22 C 6.691856 7.346471 1.374756 8.042650 8.608841 23 C 2.371823 2.392573 8.690019 1.389886 1.388893 24 C 7.941559 7.844914 1.474387 9.298038 9.216264 25 C 4.952641 4.418287 7.270859 5.637822 5.159936 26 C 9.160855 9.208757 2.518006 10.530108 10.575919 27 C 8.135037 7.619922 2.489249 9.445292 8.997580 28 C 10.354924 10.202250 3.790253 11.718132 11.583967 29 C 9.456140 8.788656 3.771493 10.750171 10.157303 30 C 10.496200 10.022496 4.287724 11.826987 11.402496 31 C 11.842531 11.241093 5.720094 13.159602 12.612427 32 H 2.750729 3.857300 4.323177 3.978572 4.823987 33 H 4.149824 4.513291 3.628379 5.486147 5.771443 34 H 2.902037 4.139859 4.791176 4.181583 5.135329 35 H 4.588927 3.870994 4.121351 5.613337 5.026839 36 H 3.402003 3.024748 5.370346 4.186844 3.872564 37 H 4.571186 4.651743 4.315639 5.534674 5.600015 38 H 4.050797 2.940729 4.957548 5.114395 4.265033 39 H 3.355168 1.083172 6.667198 3.873757 2.151364 40 H 2.155750 3.873558 8.676201 1.082967 3.415448 41 H 3.845016 2.168451 8.975964 3.404313 1.083824 42 H 3.721614 4.830637 7.109793 4.414796 5.398652 43 H 7.612509 8.387924 2.218439 8.951143 9.636120 44 H 5.844296 4.979463 7.978438 6.428701 5.631601 45 H 9.289292 9.603531 2.749890 10.658827 10.943145 46 H 7.369378 6.657684 2.675478 8.636583 8.025451 47 H 11.288152 11.233576 4.665551 12.659242 12.613432 48 H 9.790286 8.865476 4.638582 11.031536 10.203251 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116588 8.889538 0.000000 24 C 7.804316 2.546449 9.844819 0.000000 25 C 2.096057 7.722294 5.704805 7.931770 0.000000 26 C 8.866470 3.040589 11.151281 1.406465 9.065512 27 C 7.928719 3.785775 9.802045 1.406135 7.695595 28 C 9.885593 4.426587 12.256482 2.431518 9.867204 29 C 9.051148 4.970837 11.038169 2.431243 8.620532 30 C 9.976768 5.237712 12.213627 2.813531 9.671296 31 C 11.193345 6.646523 13.486269 4.245917 10.733965 32 H 4.986674 4.229908 4.847632 5.704626 6.082905 33 H 3.212807 3.871122 6.152572 4.633066 3.882066 34 H 2.658149 4.642351 5.125869 6.040117 4.151325 35 H 6.441964 4.883770 5.769506 4.927684 6.570757 36 H 6.205529 5.795621 4.359811 6.424045 6.645252 37 H 7.051430 4.633137 5.967348 5.385283 7.643516 38 H 3.709968 5.718070 5.167911 5.629203 3.182079 39 H 4.733814 7.337604 3.378697 7.476998 4.359050 40 H 5.075414 8.535139 2.164661 10.006478 6.379540 41 H 5.829383 9.484967 2.145790 9.896391 5.632463 42 H 1.080850 6.991687 5.196257 8.194225 3.154959 43 H 7.673277 1.079819 9.861358 2.953570 8.536807 44 H 3.140449 8.543308 6.307211 8.497108 1.081039 45 H 9.046931 2.744149 11.396700 2.166607 9.473609 46 H 7.308797 4.047833 8.896048 2.148702 6.968520 47 H 10.748593 5.087280 13.247586 3.414328 10.790050 48 H 9.353595 5.911639 11.188438 3.414062 8.690998 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101089 7.535762 8.417275 33 H 5.733656 4.909783 6.823704 6.145392 7.008908 34 H 7.083215 6.476360 8.293762 7.780469 8.610066 35 H 6.262555 4.725542 7.206746 5.914077 7.064965 36 H 7.717617 6.398439 8.780436 7.641867 8.755377 37 H 6.541029 5.591908 7.645917 6.848167 7.787932 38 H 6.965605 5.254141 7.809391 6.323624 7.537080 39 H 8.870170 7.072754 9.756077 8.149024 9.442431 40 H 11.179342 10.263171 12.416463 11.595521 12.615822 41 H 11.280774 9.549404 12.217315 10.632516 11.929686 42 H 9.188357 8.482223 10.289111 9.661915 10.512518 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627933 8.110069 10.316033 8.910200 9.992726 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324204 3.271139 0.000000 34 H 9.969290 2.631996 1.779506 0.000000 35 H 8.310309 3.063919 4.262855 4.761369 0.000000 36 H 10.038573 2.504685 4.730626 4.559514 1.776004 37 H 9.102762 2.483430 4.864427 4.903139 1.774367 38 H 8.700185 4.050710 2.602131 3.472970 3.491868 39 H 10.592196 4.314121 4.552825 4.598604 3.559438 40 H 13.975274 4.506062 6.160853 4.660330 6.484494 41 H 13.077568 5.801472 6.627304 6.136238 5.586597 42 H 11.776163 4.948293 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722178 5.433221 5.936488 44 H 10.955854 7.016592 4.777118 5.203771 7.172628 45 H 4.590951 6.867870 5.948302 7.113298 6.724855 46 H 4.608234 5.582590 4.415852 5.965816 3.871705 47 H 2.679506 8.980833 7.715789 9.136450 8.224854 48 H 2.681522 8.061402 6.627404 8.296546 6.131083 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830397 0.000000 39 H 3.164185 4.713446 2.454645 0.000000 40 H 4.993423 6.183427 6.090263 4.956631 0.000000 41 H 4.535131 6.302390 4.815652 2.503486 4.302640 42 H 6.467754 7.226494 4.536984 5.388228 4.703634 43 H 6.827654 5.588287 6.718538 8.400811 9.375066 44 H 7.335232 8.394375 3.709957 4.758050 7.204999 45 H 8.026147 6.748360 7.500531 9.376282 11.218917 46 H 5.569766 4.982430 4.337215 6.054045 9.507588 47 H 9.765317 8.558171 8.841857 10.813954 13.319396 48 H 7.888278 7.263616 6.398463 8.119468 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531269 7.666839 0.000000 44 H 5.920339 4.170250 9.359246 0.000000 45 H 11.718169 9.246048 2.271328 10.118324 0.000000 46 H 8.531368 7.926991 4.798472 7.359543 4.300287 47 H 13.268192 11.104848 4.721840 11.245085 2.456556 48 H 10.575627 10.055090 6.354236 8.860024 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694291 0.0623815 0.0590897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567596733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 330. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1643 1445. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000202 -0.000000702 -0.000000568 2 9 -0.000000121 -0.000000937 0.000000135 3 9 0.000000057 -0.000000073 -0.000000107 4 8 -0.000000377 0.000000068 0.000000205 5 7 -0.000000003 -0.000000526 0.000001089 6 7 -0.000000103 0.000000032 -0.000000274 7 7 -0.000000502 0.000000050 0.000001166 8 7 -0.000000156 -0.000000456 0.000001215 9 7 -0.000000240 0.000001171 0.000000154 10 6 0.000000048 -0.000000119 0.000000206 11 6 0.000000119 -0.000000167 -0.000000472 12 6 0.000000018 -0.000000319 0.000000327 13 6 0.000000130 -0.000000049 -0.000000502 14 6 0.000000227 0.000000260 -0.000000801 15 6 0.000000246 -0.000000349 -0.000000647 16 6 -0.000000001 -0.000000421 -0.000000444 17 6 0.000000044 0.000000307 0.000000271 18 6 0.000000023 -0.000000105 -0.000000327 19 6 0.000000009 -0.000000485 -0.000000142 20 6 -0.000000020 0.000000295 0.000000080 21 6 -0.000000071 -0.000000826 0.000000809 22 6 0.000000205 -0.000000692 -0.000000466 23 6 0.000000108 -0.000000083 -0.000000129 24 6 0.000000089 0.000000151 -0.000000240 25 6 -0.000000407 0.000000267 0.000001250 26 6 0.000000155 0.000000006 -0.000000351 27 6 -0.000000071 0.000000593 -0.000000205 28 6 -0.000000056 0.000000236 -0.000000183 29 6 -0.000000057 0.000000817 -0.000000002 30 6 -0.000000026 0.000000705 -0.000000072 31 6 0.000000059 0.000001017 -0.000000037 32 1 0.000000362 -0.000000448 -0.000000629 33 1 -0.000000043 -0.000000366 0.000000401 34 1 0.000000096 -0.000000704 0.000000155 35 1 0.000000101 0.000000548 -0.000000679 36 1 0.000000180 0.000000313 -0.000000794 37 1 0.000000249 0.000000150 -0.000001126 38 1 -0.000000217 0.000000318 0.000000467 39 1 -0.000000003 0.000000666 0.000000132 40 1 0.000000117 -0.000000797 -0.000000239 41 1 -0.000000078 0.000000603 0.000000094 42 1 -0.000000114 -0.000001005 0.000000914 43 1 0.000000223 -0.000000806 -0.000000543 44 1 -0.000000397 0.000000197 0.000001603 45 1 0.000000124 -0.000000346 -0.000000403 46 1 -0.000000047 0.000000677 -0.000000086 47 1 0.000000049 0.000000147 -0.000000263 48 1 -0.000000130 0.000001186 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001603 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000895 RMS 0.000000128 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= 3.32D-11 DEPred=-1.91D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.87044941D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67083 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.128405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751896 -1.801160 2.573665 2 9 0 -3.571819 -1.088437 1.762075 3 9 0 -7.055757 -1.114341 -1.388157 4 8 0 -0.881495 0.248937 -1.298827 5 7 0 -2.097692 2.061155 0.693436 6 7 0 1.545449 -1.031315 0.247031 7 7 0 -1.780914 2.763221 -0.430086 8 7 0 -3.429259 3.811264 0.714034 9 7 0 8.644186 1.043181 -1.642084 10 6 0 -1.567086 -0.226790 -0.158136 11 6 0 -0.895876 -1.588496 0.252275 12 6 0 -1.417773 0.807709 0.993755 13 6 0 -3.056457 -0.467855 -0.479197 14 6 0 -0.813847 -2.555120 -0.943456 15 6 0 0.473756 -1.417746 0.869463 16 6 0 -3.985254 -0.883653 0.479316 17 6 0 -3.549055 -0.283557 -1.777164 18 6 0 2.657253 -1.002423 1.071295 19 6 0 -5.327669 -1.107727 0.209034 20 6 0 -4.888876 -0.495662 -2.100928 21 6 0 -3.082332 2.703241 1.354404 22 6 0 2.414602 -1.387449 2.368534 23 6 0 -5.757331 -0.904308 -1.097027 24 6 0 3.950183 -0.573003 0.507601 25 6 0 -2.610158 3.797929 -0.369594 26 6 0 5.138485 -0.616784 1.258710 27 6 0 4.007941 -0.103755 -0.816667 28 6 0 6.344632 -0.202496 0.711602 29 6 0 5.210078 0.312389 -1.373805 30 6 0 6.390324 0.267284 -0.612930 31 6 0 7.633465 0.695275 -1.181398 32 1 0 -1.542248 -2.027676 1.017399 33 1 0 -0.355613 1.018402 1.134296 34 1 0 -1.835897 0.425651 1.924262 35 1 0 -0.157225 -2.147935 -1.712958 36 1 0 -1.803882 -2.721146 -1.375109 37 1 0 -0.415027 -3.519417 -0.617077 38 1 0 -1.049491 1.210154 -1.366275 39 1 0 -2.849497 0.027235 -2.543512 40 1 0 -6.008129 -1.427817 0.988350 41 1 0 -5.258931 -0.349801 -3.109123 42 1 0 -3.501920 2.336900 2.280674 43 1 0 3.102669 -1.446923 3.198616 44 1 0 -2.616084 4.564915 -1.131397 45 1 0 5.127369 -0.983308 2.279624 46 1 0 3.094391 -0.070031 -1.398065 47 1 0 7.254706 -0.241881 1.300141 48 1 0 5.242807 0.673986 -2.395838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456586 0.000000 3 F 8.782209 4.697069 0.000000 4 O 4.676223 4.289002 6.323608 0.000000 5 N 5.154890 3.637990 6.244935 2.955061 0.000000 6 N 2.575968 5.337139 8.755654 3.149409 4.799492 7 N 6.022559 4.779977 6.616446 2.808076 1.362184 8 N 7.241518 5.012562 6.467787 4.820051 2.199176 9 N 9.388879 12.859349 15.849529 9.564896 11.039876 10 C 3.913957 2.906648 5.694401 1.413339 2.498282 11 C 2.854686 3.112913 6.392180 2.404638 3.867679 12 C 3.742964 2.970791 6.415188 2.419867 1.457261 13 C 5.059765 2.382020 4.151933 2.432293 2.947913 14 C 3.923028 4.132489 6.421451 2.827295 5.063365 15 C 1.768805 4.155945 7.866541 3.052216 4.329675 16 C 5.260105 1.363208 3.601203 3.752050 3.504374 17 C 6.303254 3.629678 3.624704 2.761926 3.702431 18 C 2.554503 6.267848 10.020179 4.439157 5.669021 19 C 6.559988 2.344210 2.353157 4.886988 4.550738 20 C 7.441401 4.124174 2.363510 4.154142 4.704943 21 C 6.039663 3.844817 6.154972 4.231658 1.348581 22 C 1.725638 6.024486 10.191909 5.195340 5.921117 23 C 7.526510 3.603447 1.347137 5.014427 5.039116 24 C 4.000754 7.643290 11.181129 5.223397 6.599251 25 C 7.163517 5.417137 6.703075 4.055502 2.099771 26 C 4.730119 8.737576 12.488115 6.597774 7.736482 27 C 4.997736 8.066738 11.124445 4.925794 6.651766 28 C 6.107512 10.011213 13.594516 7.514155 8.740553 29 C 6.318624 9.429622 12.348541 6.092365 7.793277 30 C 6.798877 10.330679 13.539090 7.304118 8.773311 31 C 8.227313 11.721947 14.801712 8.527458 10.003801 32 H 2.781433 2.357090 6.084379 3.314282 4.139084 33 H 3.353847 3.895748 7.470160 2.605517 2.077626 34 H 3.475210 2.309154 6.371077 3.366068 2.063575 35 H 4.395667 4.985764 6.983090 2.537926 5.222316 36 H 4.792827 3.953892 5.492192 3.110950 5.218775 37 H 3.807224 4.640621 7.104804 3.857832 5.974244 38 H 5.275996 4.629496 6.440417 0.978115 2.462790 39 H 6.519092 4.506058 4.508953 2.339108 3.896136 40 H 6.953456 2.578650 2.616024 5.858760 5.248945 41 H 8.398248 5.207735 2.602850 4.774684 5.501418 42 H 5.941745 3.465077 6.164506 4.902963 2.137105 43 H 2.458085 6.836735 11.150906 6.243116 6.754724 44 H 8.099240 6.422305 7.213222 4.654514 3.141267 45 H 4.460954 8.715204 12.723928 7.101422 7.999141 46 H 4.925316 7.447281 10.203734 3.989894 5.989496 47 H 6.807331 10.869392 14.586894 8.555309 9.650877 48 H 7.140770 9.904142 12.468689 6.236279 8.083983 6 7 8 9 10 6 N 0.000000 7 N 5.091334 0.000000 8 N 6.958188 2.263724 0.000000 9 N 7.633109 10.635327 12.608793 0.000000 10 C 3.240262 3.009957 4.531473 10.396393 0.000000 11 C 2.504106 4.492922 5.982362 10.076066 1.572642 12 C 3.566552 2.446062 3.625695 10.404139 1.555422 13 C 4.692807 3.474086 4.457986 11.854981 1.542537 14 C 3.050495 5.429872 7.079442 10.143482 2.570061 15 C 1.298182 4.924718 6.526885 8.894939 2.576699 16 C 5.537547 4.357272 4.733547 12.950512 2.585604 17 C 5.532674 3.771446 4.794578 12.265953 2.559819 18 C 1.384325 6.010952 7.768195 6.884060 4.467455 19 C 6.873648 5.288874 5.296740 14.257131 3.879801 20 C 6.870252 4.803276 5.348280 13.627998 3.857592 21 C 6.048929 2.209455 1.325951 12.216626 3.628888 22 C 2.320137 6.531668 7.994667 7.797483 4.856442 23 C 7.426521 5.450457 5.562057 14.542816 4.347264 24 C 2.461847 6.697396 8.586069 5.409885 5.568063 25 C 6.400851 1.327376 1.358438 11.656248 4.163061 26 C 3.755695 7.883816 9.659738 4.843555 6.864710 27 C 2.838255 6.471463 8.542972 4.846807 5.615134 28 C 4.892333 8.724873 10.565946 3.518451 7.959417 29 C 4.226365 7.468009 9.551929 3.521239 6.906412 30 C 5.089077 8.545892 10.523538 2.596356 7.985695 31 C 6.487331 9.668060 11.648429 1.163970 9.303086 32 H 3.334677 5.010476 6.143783 10.966605 2.150742 33 H 2.933022 2.742839 4.174207 9.418348 2.165306 34 H 4.045906 3.318163 3.932662 11.087484 2.198709 35 H 2.826216 5.329313 7.218625 9.362322 2.845343 36 H 4.087161 5.565238 7.048315 11.108715 2.785482 37 H 3.283413 6.432119 8.037184 10.194963 3.518417 38 H 3.789545 1.955364 4.093502 9.699037 1.947386 39 H 5.312552 3.618572 5.026590 11.573653 2.720133 40 H 7.600218 6.119323 5.845835 15.090240 4.741283 41 H 7.617599 5.381891 5.939587 14.049528 4.727914 42 H 6.399727 3.239110 2.152531 12.829249 4.032851 43 H 3.362963 7.398795 8.745728 7.767973 5.879041 44 H 7.108883 2.106050 2.152872 11.809195 5.000807 45 H 4.118725 8.312845 9.932517 5.643975 7.164547 46 H 2.455531 5.721268 7.879304 5.665598 4.826113 47 H 5.858999 9.678159 11.441968 3.498389 8.941522 48 H 4.854202 7.586946 9.732346 3.503402 7.224497 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541456 2.545965 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896612 2.497643 0.000000 16 C 3.176886 3.117260 1.397962 3.856929 4.507798 17 C 3.586202 3.662133 1.400478 3.651908 4.947124 18 C 3.693103 4.459645 5.944433 4.303327 2.231790 19 C 4.458004 4.424022 2.457947 4.878296 5.847121 20 C 4.761921 4.829533 2.447150 4.710304 6.199297 21 C 4.941082 2.548307 3.663143 6.170620 5.464748 22 C 3.934239 4.625563 6.236002 4.770285 2.452552 23 C 5.091411 5.112156 2.804804 5.214096 6.554171 24 C 4.957893 5.563961 7.076569 5.360068 3.595841 25 C 5.686744 3.495986 4.290468 6.627012 6.184583 26 C 6.194405 6.714455 8.378519 6.636034 4.748974 27 C 5.233977 5.791957 7.081820 5.410629 4.130384 28 C 7.386267 7.832947 9.479921 7.714783 5.997410 29 C 6.598498 7.055431 8.351330 6.685468 5.518910 30 C 7.568435 7.989986 9.476286 7.744372 6.327922 31 C 8.945428 9.309610 10.775917 9.054212 7.741596 32 H 1.093659 2.838215 2.639256 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781361 1.089329 2.839847 4.260679 3.137708 35 H 2.172721 4.201322 3.570768 1.090451 2.756849 36 H 2.180768 4.267718 2.729272 1.092730 3.453201 37 H 2.171507 4.724860 4.038340 1.093366 2.723373 38 H 3.236625 2.422258 2.762342 3.796260 3.771560 39 H 3.774075 3.895027 2.132919 3.656857 4.977990 40 H 5.167471 5.105779 3.433306 5.655374 6.482984 41 H 5.645317 5.738287 3.432396 5.414085 7.059275 42 H 5.129776 2.887603 3.960047 6.446131 5.647555 43 H 4.968836 5.511731 7.240146 5.807233 3.512404 44 H 6.537441 4.479823 5.093925 7.346991 7.024442 45 H 6.384034 6.906526 8.651694 6.939517 4.881947 46 H 4.577291 5.181782 6.231815 4.653672 3.718299 47 H 8.327268 8.741134 10.466002 8.688288 6.895609 48 H 7.057958 7.474661 8.593900 7.015668 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669891 6.866495 0.000000 19 C 1.387567 2.790647 8.032034 0.000000 20 C 2.761291 1.394608 8.201455 2.429627 0.000000 21 C 3.800902 4.352645 6.837759 4.569124 5.043402 22 C 6.691868 7.346468 1.374756 8.042664 8.608842 23 C 2.371823 2.392572 8.690022 1.389886 1.388893 24 C 7.941565 7.844903 1.474387 9.298043 9.216255 25 C 4.952651 4.418293 7.270844 5.637831 5.159942 26 C 9.160856 9.208742 2.518006 10.530111 10.575907 27 C 8.135046 7.619913 2.489249 9.445297 8.997570 28 C 10.354925 10.202234 3.790253 11.718133 11.583953 29 C 9.456146 8.788644 3.771493 10.750174 10.157289 30 C 10.496203 10.022481 4.287725 11.826988 11.402481 31 C 11.842533 11.241076 5.720094 13.159602 12.612410 32 H 2.750745 3.857306 4.323177 3.978590 4.823997 33 H 4.149832 4.513289 3.628370 5.486154 5.771441 34 H 2.902047 4.139860 4.791174 4.181594 5.135333 35 H 4.588930 3.870987 4.121353 5.613339 5.026832 36 H 3.402007 3.024751 5.370347 4.186849 3.872567 37 H 4.571197 4.651744 4.315642 5.534687 5.600020 38 H 4.050794 2.940718 4.957540 5.114389 4.265020 39 H 3.355168 1.083173 6.667183 3.873757 2.151364 40 H 2.155750 3.873558 8.676215 1.082967 3.415448 41 H 3.845016 2.168451 8.975956 3.404313 1.083824 42 H 3.721621 4.830638 7.109789 4.414805 5.398656 43 H 7.612523 8.387923 2.218439 8.951160 9.636122 44 H 5.844307 4.979472 7.978421 6.428711 5.631609 45 H 9.289292 9.603516 2.749891 10.658830 10.943135 46 H 7.369390 6.657679 2.675478 8.636590 8.025443 47 H 11.288150 11.233557 4.665551 12.659241 12.613416 48 H 9.790294 8.865466 4.638583 11.031539 10.203237 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116595 8.889546 0.000000 24 C 7.804301 2.546449 9.844817 0.000000 25 C 2.096058 7.722287 5.704813 7.931746 0.000000 26 C 8.866429 3.040588 11.151277 1.406466 9.065459 27 C 7.928729 3.785777 9.802042 1.406135 7.695599 28 C 9.885553 4.426587 12.256475 2.431518 9.867150 29 C 9.051153 4.970839 11.038163 2.431243 8.620530 30 C 9.976749 5.237713 12.213620 2.813532 9.671265 31 C 11.193325 6.646524 13.486260 4.245917 10.733932 32 H 4.986684 4.229907 4.847647 5.704626 6.082915 33 H 3.212807 3.871118 6.152575 4.633055 3.882065 34 H 2.658149 4.642354 5.125877 6.040113 4.151327 35 H 6.441962 4.883770 5.769503 4.927686 6.570754 36 H 6.205534 5.795621 4.359815 6.424047 6.645260 37 H 7.051434 4.633138 5.967357 5.385287 7.643520 38 H 3.709966 5.718066 5.167901 5.629192 3.182081 39 H 4.733812 7.337593 3.378697 7.476979 4.359052 40 H 5.075424 8.535159 2.164661 10.006488 6.379549 41 H 5.829385 9.484964 2.145790 9.896377 5.632467 42 H 1.080850 6.991690 5.196265 8.194215 3.154959 43 H 7.673280 1.079819 9.861368 2.953571 8.536802 44 H 3.140449 8.543299 6.307220 8.497080 1.081040 45 H 9.046871 2.744147 11.396698 2.166607 9.473538 46 H 7.308833 4.047836 8.896046 2.148702 6.968555 47 H 10.748537 5.087278 13.247579 3.414328 10.789979 48 H 9.353616 5.911642 11.188430 3.414062 8.691016 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153849 8.101090 7.535759 8.417274 33 H 5.733623 4.909796 6.823675 6.145401 7.008898 34 H 7.083195 6.476373 8.293743 7.780479 8.610061 35 H 6.262570 4.725529 7.206759 5.914065 7.064966 36 H 7.717630 6.398428 8.780447 7.641857 8.755378 37 H 6.541052 5.591890 7.645937 6.848152 7.787935 38 H 6.965580 5.254145 7.809367 6.323626 7.537068 39 H 8.870147 7.072737 9.756052 8.149005 9.442408 40 H 11.179351 10.263181 12.416469 11.595529 12.615828 41 H 11.280759 9.549388 12.217296 10.632497 11.929666 42 H 9.188322 8.482236 10.289077 9.661924 10.512505 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627874 8.110070 10.315972 8.910194 9.992689 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324194 3.271140 0.000000 34 H 9.969284 2.632004 1.779506 0.000000 35 H 8.310310 3.063919 4.262852 4.761371 0.000000 36 H 10.038574 2.504685 4.730626 4.559518 1.776004 37 H 9.102764 2.483431 4.864426 4.903145 1.774367 38 H 8.700173 4.050710 2.602133 3.472969 3.491860 39 H 10.592172 4.314122 4.552817 4.598600 3.559426 40 H 13.975279 4.506082 6.160863 4.660343 6.484498 41 H 13.077545 5.801481 6.627301 6.136241 5.586588 42 H 11.776148 4.948303 3.598870 2.560378 6.873851 43 H 6.655948 5.164323 4.722177 5.433226 5.936488 44 H 10.955814 7.016602 4.777117 5.203772 7.172626 45 H 4.590951 6.867875 5.948253 7.113265 6.724880 46 H 4.608234 5.582586 4.415889 5.965845 3.871673 47 H 2.679506 8.980835 7.715749 9.136422 8.224873 48 H 2.681522 8.061398 6.627427 8.296565 6.131062 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830391 0.000000 39 H 3.164186 4.713442 2.454629 0.000000 40 H 4.993429 6.183444 6.090258 4.956631 0.000000 41 H 4.535134 6.302393 4.815637 2.503486 4.302640 42 H 6.467759 7.226501 4.536982 5.388226 4.703645 43 H 6.827653 5.588286 6.718536 8.400801 9.375089 44 H 7.335241 8.394379 3.709960 4.758056 7.205008 45 H 8.026170 6.748399 7.500498 9.376259 11.218926 46 H 5.569742 4.982391 4.337240 6.054033 9.507599 47 H 9.765334 8.558200 8.841826 10.813927 13.319402 48 H 7.888260 7.263589 6.398476 8.119451 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666846 0.000000 44 H 5.920345 4.170250 9.359238 0.000000 45 H 11.718155 9.245995 2.271320 10.118247 0.000000 46 H 8.531353 7.927028 4.798476 7.359577 4.300288 47 H 13.268172 11.104800 4.721837 11.245006 2.456555 48 H 10.575605 10.055114 6.354240 8.860040 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694282 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6562053449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000001 -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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 4.84D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1644 1446. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000218 -0.000000877 -0.000000590 2 9 0.000000399 -0.000000760 -0.000000587 3 9 0.000000013 -0.000000111 -0.000000136 4 8 0.000000269 0.000000663 0.000000068 5 7 -0.000000306 -0.000000238 0.000000424 6 7 0.000000267 0.000000040 -0.000000434 7 7 0.000000058 -0.000000052 0.000000791 8 7 -0.000000413 -0.000000547 0.000001555 9 7 -0.000000036 0.000001229 0.000000073 10 6 -0.000000039 -0.000000022 -0.000000211 11 6 0.000000122 -0.000000131 -0.000000442 12 6 -0.000000099 -0.000000559 0.000000349 13 6 -0.000000114 -0.000000114 0.000000469 14 6 0.000000091 0.000000225 -0.000000755 15 6 0.000000011 -0.000000130 -0.000000237 16 6 0.000000160 -0.000000508 0.000000181 17 6 -0.000000128 0.000000303 -0.000000191 18 6 0.000000179 -0.000000191 -0.000000424 19 6 0.000000159 -0.000000474 -0.000000202 20 6 -0.000000044 0.000000322 -0.000000048 21 6 -0.000000281 -0.000000525 0.000001218 22 6 0.000000133 -0.000000477 -0.000000518 23 6 -0.000000048 -0.000000087 -0.000000052 24 6 0.000000014 0.000000122 -0.000000307 25 6 -0.000000206 -0.000000455 0.000001459 26 6 -0.000000000 -0.000000039 -0.000000293 27 6 0.000000020 0.000000553 -0.000000040 28 6 0.000000118 0.000000272 -0.000000262 29 6 -0.000000093 0.000000883 -0.000000049 30 6 -0.000000069 0.000000675 -0.000000070 31 6 -0.000000241 0.000000931 0.000000090 32 1 -0.000000015 -0.000000456 -0.000000535 33 1 -0.000000061 -0.000000433 0.000000346 34 1 -0.000000067 -0.000000842 0.000000301 35 1 0.000000112 0.000000545 -0.000000649 36 1 0.000000141 0.000000305 -0.000000812 37 1 0.000000240 0.000000188 -0.000001081 38 1 -0.000000056 0.000000417 0.000000445 39 1 -0.000000175 0.000000549 0.000000123 40 1 0.000000148 -0.000000775 -0.000000270 41 1 -0.000000069 0.000000615 0.000000056 42 1 -0.000000125 -0.000001024 0.000000883 43 1 0.000000175 -0.000000807 -0.000000525 44 1 -0.000000388 0.000000135 0.000001596 45 1 0.000000151 -0.000000353 -0.000000487 46 1 -0.000000041 0.000000712 -0.000000082 47 1 0.000000052 0.000000119 -0.000000268 48 1 -0.000000132 0.000001185 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001596 RMS 0.000000478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000959 RMS 0.000000137 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= -2.50D-11 DEPred=-2.13D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.15237086D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67083 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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-3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.413497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801138 2.573668 2 9 0 -3.571796 -1.088430 1.762075 3 9 0 -7.055756 -1.114365 -1.388135 4 8 0 -0.881491 0.248948 -1.298835 5 7 0 -2.097702 2.061161 0.693424 6 7 0 1.545452 -1.031309 0.247031 7 7 0 -1.780930 2.763224 -0.430100 8 7 0 -3.429282 3.811260 0.714019 9 7 0 8.644199 1.043163 -1.642074 10 6 0 -1.567084 -0.226780 -0.158145 11 6 0 -0.895874 -1.588484 0.252272 12 6 0 -1.417776 0.807719 0.993746 13 6 0 -3.056455 -0.467851 -0.479201 14 6 0 -0.813843 -2.555113 -0.943455 15 6 0 0.473757 -1.417732 0.869464 16 6 0 -3.985243 -0.883652 0.479319 17 6 0 -3.549061 -0.283562 -1.777167 18 6 0 2.657255 -1.002417 1.071296 19 6 0 -5.327659 -1.107735 0.209046 20 6 0 -4.888883 -0.495676 -2.100921 21 6 0 -3.082345 2.703243 1.354394 22 6 0 2.414599 -1.387433 2.368538 23 6 0 -5.757330 -0.904323 -1.097013 24 6 0 3.950187 -0.573005 0.507603 25 6 0 -2.610183 3.797926 -0.369610 26 6 0 5.138497 -0.616837 1.258698 27 6 0 4.007941 -0.103713 -0.816649 28 6 0 6.344646 -0.202552 0.711593 29 6 0 5.210080 0.312428 -1.373785 30 6 0 6.390333 0.267273 -0.612924 31 6 0 7.633476 0.695261 -1.181389 32 1 0 -1.542248 -2.027661 1.017396 33 1 0 -0.355617 1.018418 1.134287 34 1 0 -1.835898 0.425660 1.924253 35 1 0 -0.157219 -2.147933 -1.712956 36 1 0 -1.803878 -2.721140 -1.375109 37 1 0 -0.415026 -3.519409 -0.617070 38 1 0 -1.049491 1.210164 -1.366284 39 1 0 -2.849510 0.027230 -2.543521 40 1 0 -6.008112 -1.427827 0.988367 41 1 0 -5.258945 -0.349822 -3.109115 42 1 0 -3.501929 2.336901 2.280666 43 1 0 3.102664 -1.446899 3.198623 44 1 0 -2.616116 4.564908 -1.131416 45 1 0 5.127385 -0.983402 2.279598 46 1 0 3.094386 -0.069952 -1.398037 47 1 0 7.254726 -0.241978 1.300119 48 1 0 5.242806 0.674060 -2.395806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456559 0.000000 3 F 8.782192 4.697070 0.000000 4 O 4.676224 4.288997 6.323618 0.000000 5 N 5.154886 3.637979 6.244930 2.955060 0.000000 6 N 2.575969 5.337120 8.755652 3.149415 4.799501 7 N 6.022558 4.779965 6.616443 2.808073 1.362183 8 N 7.241513 5.012553 6.467778 4.820050 2.199176 9 N 9.388878 12.859333 15.849542 9.564902 11.039896 10 C 3.913956 2.906640 5.694401 1.413340 2.498279 11 C 2.854686 3.112895 6.392172 2.404641 3.867675 12 C 3.742960 2.970777 6.415184 2.419867 1.457260 13 C 5.059760 2.382018 4.151933 2.432298 2.947908 14 C 3.923029 4.132475 6.421446 2.827301 5.063363 15 C 1.768805 4.155923 7.866533 3.052219 4.329675 16 C 5.260088 1.363207 3.601203 3.752052 3.504365 17 C 6.303253 3.629677 3.624705 2.761938 3.702430 18 C 2.554503 6.267827 10.020176 4.439163 5.669031 19 C 6.559968 2.344211 2.353157 4.886993 4.550730 20 C 7.441394 4.124174 2.363510 4.154154 4.704941 21 C 6.039656 3.844808 6.154965 4.231659 1.348581 22 C 1.725638 6.024461 10.191898 5.195342 5.921120 23 C 7.526496 3.603448 1.347137 5.014436 5.039111 24 C 4.000753 7.643271 11.181130 5.223403 6.599267 25 C 7.163515 5.417126 6.703068 4.055499 2.099769 26 C 4.730118 8.737562 12.488117 6.597789 7.736523 27 C 4.997735 8.066715 11.124450 4.925791 6.651757 28 C 6.107512 10.011200 13.594522 7.514169 8.740593 29 C 6.318622 9.429601 12.348550 6.092363 7.793273 30 C 6.798876 10.330662 13.539098 7.304125 8.773330 31 C 8.227312 11.721930 14.801723 8.527464 10.003821 32 H 2.781434 2.357067 6.084361 3.314284 4.139076 33 H 3.353847 3.895733 7.470156 2.605515 2.077627 34 H 3.475201 2.309137 6.371068 3.366069 2.063576 35 H 4.395668 4.985752 6.983093 2.537934 5.222319 36 H 4.792828 3.953884 5.492187 3.110955 5.218770 37 H 3.807225 4.640602 7.104792 3.857838 5.974241 38 H 5.275997 4.629491 6.440429 0.978115 2.462791 39 H 6.519098 4.506057 4.508953 2.339124 3.896140 40 H 6.953430 2.578652 2.616024 5.858764 5.248936 41 H 8.398244 5.207735 2.602850 4.774698 5.501418 42 H 5.941734 3.465070 6.164497 4.902965 2.137105 43 H 2.458085 6.836709 11.150893 6.243117 6.754724 44 H 8.099239 6.422293 7.213214 4.654510 3.141265 45 H 4.460954 8.715194 12.723927 7.101441 7.999199 46 H 4.925314 7.447254 10.203738 3.989879 5.989460 47 H 6.807331 10.869382 14.586900 8.555326 9.650930 48 H 7.140769 9.904118 12.468700 6.236271 8.083962 6 7 8 9 10 6 N 0.000000 7 N 5.091346 0.000000 8 N 6.958199 2.263725 0.000000 9 N 7.633109 10.635356 12.608825 0.000000 10 C 3.240265 3.009952 4.531469 10.396398 0.000000 11 C 2.504106 4.492918 5.982357 10.076066 1.572642 12 C 3.566557 2.446061 3.625694 10.404149 1.555421 13 C 4.692808 3.474079 4.457978 11.854988 1.542536 14 C 3.050493 5.429871 7.079438 10.143481 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537540 4.357263 4.733537 12.950510 2.585601 17 C 5.532682 3.771443 4.794572 12.265971 2.559822 18 C 1.384324 6.010968 7.768209 6.884059 4.467458 19 C 6.873641 5.288867 5.296730 14.257132 3.879798 20 C 6.870258 4.803274 5.348273 13.628018 3.857594 21 C 6.048937 2.209456 1.325951 12.216649 3.628887 22 C 2.320137 6.531676 7.994672 7.797481 4.856444 23 C 7.426521 5.450452 5.562047 14.542827 4.347263 24 C 2.461847 6.697419 8.586090 5.409885 5.568068 25 C 6.400864 1.327376 1.358438 11.656285 4.163055 26 C 3.755693 7.883865 9.659790 4.843555 6.864722 27 C 2.838256 6.471458 8.542964 4.846807 5.615129 28 C 4.892332 8.724923 10.566000 3.518451 7.959428 29 C 4.226366 7.468010 9.551928 3.521239 6.906409 30 C 5.089077 8.545919 10.523567 2.596356 7.985700 31 C 6.487330 9.668089 11.648460 1.163970 9.303090 32 H 3.334678 5.010468 6.143771 10.966606 2.150741 33 H 2.933030 2.742840 4.174207 9.418358 2.165306 34 H 4.045907 3.318163 3.932661 11.087490 2.198709 35 H 2.826214 5.329317 7.218628 9.362322 2.845345 36 H 4.087160 5.565233 7.048308 11.108715 2.785481 37 H 3.283411 6.432117 8.037179 10.194962 3.518417 38 H 3.789554 1.955361 4.093503 9.699050 1.947386 39 H 5.312568 3.618573 5.026588 11.573680 2.720139 40 H 7.600207 6.119316 5.845824 15.090236 4.741280 41 H 7.617609 5.381892 5.939581 14.049556 4.727917 42 H 6.399731 3.239110 2.152532 12.829265 4.032850 43 H 3.362963 7.398800 8.745730 7.767970 5.879041 44 H 7.108897 2.106050 2.152872 11.809240 5.000800 45 H 4.118721 8.312910 9.932591 5.643975 7.164564 46 H 2.455535 5.721232 7.879266 5.665598 4.826099 47 H 5.858997 9.678222 11.442040 3.498388 8.941538 48 H 4.854204 7.586928 9.732324 3.503402 7.224489 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541452 2.545962 0.000000 14 C 1.539760 3.927610 3.098629 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176875 3.117252 1.397962 3.856921 4.507786 17 C 3.586202 3.662135 1.400478 3.651909 4.947126 18 C 3.693102 4.459651 5.944434 4.303325 2.231790 19 C 4.457993 4.424015 2.457947 4.878288 5.847108 20 C 4.761918 4.829533 2.447150 4.710303 6.199297 21 C 4.941077 2.548306 3.663137 6.170616 5.464746 22 C 3.934239 4.625564 6.235999 4.770284 2.452552 23 C 5.091404 5.112151 2.804804 5.214091 6.554164 24 C 4.957893 5.563970 7.076573 5.360066 3.595841 25 C 5.686739 3.495984 4.290457 6.627008 6.184583 26 C 6.194403 6.714483 8.378528 6.636019 4.748972 27 C 5.233979 5.791946 7.081819 5.410641 4.130385 28 C 7.386265 7.832972 9.479930 7.714771 5.997410 29 C 6.598500 7.055423 8.351331 6.685479 5.518911 30 C 7.568435 7.989996 9.476291 7.744370 6.327921 31 C 8.945428 9.309620 10.775923 9.054211 7.741596 32 H 1.093659 2.838209 2.639248 2.157247 2.111439 33 H 2.804597 1.091938 3.479492 4.158978 2.587048 34 H 2.781356 1.089330 2.839844 4.260675 3.137703 35 H 2.172721 4.201324 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729269 1.092730 3.453201 37 H 2.171507 4.724857 4.038336 1.093366 2.723374 38 H 3.236627 2.422259 2.762347 3.796265 3.771564 39 H 3.774080 3.895033 2.132920 3.656863 4.978000 40 H 5.167458 5.105769 3.433306 5.655364 6.482967 41 H 5.645316 5.738288 3.432396 5.414086 7.059277 42 H 5.129771 2.887603 3.960043 6.446127 5.647551 43 H 4.968837 5.511729 7.240143 5.807234 3.512404 44 H 6.537435 4.479822 5.093913 7.346987 7.024444 45 H 6.384029 6.906566 8.651705 6.939491 4.881944 46 H 4.577295 5.181751 6.231808 4.653700 3.718301 47 H 8.327265 8.741168 10.466015 8.688270 6.895608 48 H 7.057961 7.474642 8.593897 7.015688 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669882 6.866503 0.000000 19 C 1.387567 2.790647 8.032025 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800894 4.352643 6.837768 4.569115 5.043398 22 C 6.691855 7.346472 1.374756 8.042649 8.608841 23 C 2.371823 2.392573 8.690019 1.389886 1.388893 24 C 7.941559 7.844914 1.474387 9.298038 9.216265 25 C 4.952640 4.418286 7.270860 5.637821 5.159935 26 C 9.160854 9.208758 2.518006 10.530108 10.575919 27 C 8.135037 7.619923 2.489249 9.445292 8.997581 28 C 10.354924 10.202251 3.790253 11.718132 11.583968 29 C 9.456139 8.788657 3.771493 10.750171 10.157304 30 C 10.496199 10.022497 4.287724 11.826987 11.402497 31 C 11.842531 11.241094 5.720094 13.159602 12.612428 32 H 2.750728 3.857299 4.323177 3.978571 4.823986 33 H 4.149824 4.513291 3.628380 5.486146 5.771443 34 H 2.902036 4.139859 4.791176 4.181582 5.135329 35 H 4.588926 3.870995 4.121351 5.613337 5.026839 36 H 3.402002 3.024748 5.370346 4.186843 3.872563 37 H 4.571185 4.651742 4.315639 5.534673 5.600015 38 H 4.050797 2.940730 4.957549 5.114396 4.265034 39 H 3.355168 1.083172 6.667199 3.873757 2.151364 40 H 2.155750 3.873558 8.676200 1.082967 3.415448 41 H 3.845016 2.168451 8.975965 3.404313 1.083824 42 H 3.721613 4.830637 7.109794 4.414795 5.398652 43 H 7.612508 8.387925 2.218439 8.951142 9.636120 44 H 5.844295 4.979463 7.978439 6.428701 5.631601 45 H 9.289292 9.603532 2.749890 10.658827 10.943146 46 H 7.369377 6.657684 2.675478 8.636582 8.025451 47 H 11.288151 11.233577 4.665551 12.659241 12.613433 48 H 9.790286 8.865477 4.638582 11.031535 10.203252 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116588 8.889537 0.000000 24 C 7.804317 2.546449 9.844819 0.000000 25 C 2.096057 7.722294 5.704805 7.931771 0.000000 26 C 8.866472 3.040589 11.151281 1.406465 9.065514 27 C 7.928718 3.785775 9.802045 1.406135 7.695595 28 C 9.885595 4.426587 12.256482 2.431518 9.867207 29 C 9.051147 4.970837 11.038169 2.431243 8.620532 30 C 9.976769 5.237712 12.213628 2.813531 9.671297 31 C 11.193346 6.646523 13.486270 4.245917 10.733967 32 H 4.986673 4.229908 4.847631 5.704626 6.082904 33 H 3.212807 3.871123 6.152571 4.633067 3.882066 34 H 2.658148 4.642351 5.125869 6.040117 4.151325 35 H 6.441964 4.883770 5.769506 4.927683 6.570757 36 H 6.205529 5.795621 4.359810 6.424045 6.645252 37 H 7.051429 4.633137 5.967347 5.385283 7.643516 38 H 3.709968 5.718071 5.167912 5.629203 3.182079 39 H 4.733814 7.337604 3.378697 7.476999 4.359049 40 H 5.075414 8.535137 2.164661 10.006477 6.379539 41 H 5.829383 9.484967 2.145790 9.896392 5.632463 42 H 1.080850 6.991687 5.196257 8.194226 3.154959 43 H 7.673277 1.079819 9.861357 2.953570 8.536807 44 H 3.140449 8.543309 6.307211 8.497110 1.081039 45 H 9.046934 2.744150 11.396700 2.166607 9.473613 46 H 7.308795 4.047833 8.896048 2.148702 6.968518 47 H 10.748596 5.087280 13.247587 3.414329 10.790053 48 H 9.353594 5.911639 11.188438 3.414062 8.690997 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101089 7.535762 8.417275 33 H 5.733657 4.909782 6.823706 6.145391 7.008909 34 H 7.083216 6.476360 8.293763 7.780469 8.610066 35 H 6.262555 4.725543 7.206746 5.914077 7.064965 36 H 7.717616 6.398440 8.780435 7.641868 8.755377 37 H 6.541028 5.591909 7.645917 6.848168 7.787932 38 H 6.965606 5.254140 7.809392 6.323624 7.537080 39 H 8.870172 7.072755 9.756078 8.149025 9.442432 40 H 11.179342 10.263171 12.416462 11.595520 12.615821 41 H 11.280775 9.549405 12.217316 10.632518 11.929688 42 H 9.188359 8.482222 10.289113 9.661915 10.512519 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627936 8.110069 10.316036 8.910201 9.992728 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324205 3.271139 0.000000 34 H 9.969290 2.631995 1.779506 0.000000 35 H 8.310309 3.063919 4.262855 4.761369 0.000000 36 H 10.038574 2.504685 4.730626 4.559514 1.776005 37 H 9.102762 2.483430 4.864427 4.903139 1.774367 38 H 8.700185 4.050710 2.602131 3.472970 3.491869 39 H 10.592198 4.314121 4.552826 4.598604 3.559439 40 H 13.975273 4.506060 6.160853 4.660329 6.484493 41 H 13.077570 5.801471 6.627304 6.136238 5.586598 42 H 11.776164 4.948292 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722179 5.433221 5.936488 44 H 10.955856 7.016591 4.777118 5.203771 7.172628 45 H 4.590951 6.867870 5.948305 7.113300 6.724854 46 H 4.608234 5.582591 4.415850 5.965815 3.871707 47 H 2.679506 8.980833 7.715790 9.136451 8.224854 48 H 2.681522 8.061402 6.627403 8.296545 6.131084 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830397 0.000000 39 H 3.164185 4.713446 2.454646 0.000000 40 H 4.993422 6.183426 6.090263 4.956631 0.000000 41 H 4.535131 6.302390 4.815653 2.503486 4.302640 42 H 6.467754 7.226493 4.536985 5.388228 4.703633 43 H 6.827654 5.588287 6.718538 8.400812 9.375064 44 H 7.335231 8.394375 3.709957 4.758050 7.204998 45 H 8.026146 6.748358 7.500532 9.376284 11.218916 46 H 5.569767 4.982433 4.337214 6.054046 9.507587 47 H 9.765316 8.558170 8.841858 10.813955 13.319396 48 H 7.888279 7.263618 6.398463 8.119469 11.935397 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531269 7.666839 0.000000 44 H 5.920339 4.170250 9.359247 0.000000 45 H 11.718169 9.246051 2.271328 10.118328 0.000000 46 H 8.531369 7.926989 4.798472 7.359541 4.300287 47 H 13.268193 11.104851 4.721840 11.245090 2.456556 48 H 10.575628 10.055089 6.354236 8.860024 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694292 0.0623815 0.0590897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567990776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2348 2263. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3292 2900. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000195 -0.000000680 -0.000000566 2 9 -0.000000162 -0.000000948 0.000000176 3 9 0.000000061 -0.000000070 -0.000000105 4 8 -0.000000428 0.000000023 0.000000216 5 7 0.000000028 -0.000000552 0.000001133 6 7 -0.000000119 0.000000041 -0.000000259 7 7 -0.000000549 0.000000061 0.000001201 8 7 -0.000000137 -0.000000442 0.000001189 9 7 -0.000000243 0.000001170 0.000000155 10 6 0.000000057 -0.000000120 0.000000234 11 6 0.000000122 -0.000000172 -0.000000477 12 6 0.000000024 -0.000000299 0.000000327 13 6 0.000000151 -0.000000044 -0.000000562 14 6 0.000000237 0.000000262 -0.000000802 15 6 0.000000252 -0.000000384 -0.000000672 16 6 -0.000000013 -0.000000417 -0.000000475 17 6 0.000000058 0.000000309 0.000000298 18 6 0.000000025 -0.000000098 -0.000000324 19 6 0.000000006 -0.000000485 -0.000000133 20 6 -0.000000018 0.000000294 0.000000083 21 6 -0.000000059 -0.000000847 0.000000779 22 6 0.000000211 -0.000000709 -0.000000472 23 6 0.000000111 -0.000000086 -0.000000132 24 6 0.000000091 0.000000154 -0.000000241 25 6 -0.000000423 0.000000320 0.000001229 26 6 0.000000158 0.000000008 -0.000000358 27 6 -0.000000068 0.000000597 -0.000000209 28 6 -0.000000063 0.000000237 -0.000000186 29 6 -0.000000053 0.000000812 0.000000006 30 6 -0.000000026 0.000000708 -0.000000076 31 6 0.000000060 0.000001017 -0.000000036 32 1 0.000000387 -0.000000445 -0.000000638 33 1 -0.000000042 -0.000000363 0.000000404 34 1 0.000000109 -0.000000695 0.000000143 35 1 0.000000101 0.000000548 -0.000000682 36 1 0.000000182 0.000000313 -0.000000793 37 1 0.000000250 0.000000148 -0.000001130 38 1 -0.000000235 0.000000305 0.000000475 39 1 0.000000010 0.000000675 0.000000129 40 1 0.000000115 -0.000000797 -0.000000238 41 1 -0.000000079 0.000000602 0.000000095 42 1 -0.000000113 -0.000001006 0.000000916 43 1 0.000000227 -0.000000805 -0.000000543 44 1 -0.000000397 0.000000201 0.000001604 45 1 0.000000122 -0.000000347 -0.000000396 46 1 -0.000000046 0.000000675 -0.000000085 47 1 0.000000049 0.000000148 -0.000000262 48 1 -0.000000129 0.000001185 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001604 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001028 RMS 0.000000147 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 DE= 1.18D-11 DEPred=-2.41D-11 R=-4.90D-01 Trust test=-4.90D-01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09415 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.47437401D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67083 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90972 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00001 -0.00001 1.93155 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92919 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 -0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 0.00000 0.00000 0.00000 0.00000 2.25020 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 0.00000 0.00000 0.00001 0.00001 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 -0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11852 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99644 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 1.09108 0.00000 0.00000 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0.00000 -0.00001 -0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.739004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751896 -1.801162 2.573665 2 9 0 -3.571820 -1.088437 1.762075 3 9 0 -7.055757 -1.114339 -1.388159 4 8 0 -0.881495 0.248936 -1.298827 5 7 0 -2.097691 2.061155 0.693436 6 7 0 1.545449 -1.031316 0.247031 7 7 0 -1.780912 2.763221 -0.430085 8 7 0 -3.429257 3.811264 0.714034 9 7 0 8.644184 1.043183 -1.642084 10 6 0 -1.567086 -0.226791 -0.158136 11 6 0 -0.895877 -1.588497 0.252275 12 6 0 -1.417773 0.807708 0.993755 13 6 0 -3.056458 -0.467856 -0.479197 14 6 0 -0.813847 -2.555120 -0.943456 15 6 0 0.473756 -1.417747 0.869463 16 6 0 -3.985254 -0.883653 0.479316 17 6 0 -3.549055 -0.283557 -1.777164 18 6 0 2.657253 -1.002424 1.071294 19 6 0 -5.327670 -1.107726 0.209034 20 6 0 -4.888875 -0.495662 -2.100928 21 6 0 -3.082331 2.703242 1.354404 22 6 0 2.414602 -1.387451 2.368534 23 6 0 -5.757331 -0.904307 -1.097027 24 6 0 3.950182 -0.573003 0.507600 25 6 0 -2.610156 3.797929 -0.369594 26 6 0 5.138485 -0.616782 1.258710 27 6 0 4.007941 -0.103757 -0.816668 28 6 0 6.344631 -0.202493 0.711603 29 6 0 5.210078 0.312388 -1.373806 30 6 0 6.390323 0.267285 -0.612930 31 6 0 7.633464 0.695277 -1.181398 32 1 0 -1.542248 -2.027677 1.017399 33 1 0 -0.355613 1.018401 1.134297 34 1 0 -1.835897 0.425651 1.924262 35 1 0 -0.157226 -2.147936 -1.712958 36 1 0 -1.803883 -2.721147 -1.375109 37 1 0 -0.415028 -3.519418 -0.617077 38 1 0 -1.049491 1.210152 -1.366275 39 1 0 -2.849496 0.027235 -2.543512 40 1 0 -6.008131 -1.427816 0.988350 41 1 0 -5.258930 -0.349800 -3.109124 42 1 0 -3.501919 2.336900 2.280674 43 1 0 3.102669 -1.446925 3.198615 44 1 0 -2.616081 4.564916 -1.131396 45 1 0 5.127369 -0.983304 2.279625 46 1 0 3.094391 -0.070035 -1.398066 47 1 0 7.254705 -0.241876 1.300142 48 1 0 5.242807 0.673984 -2.395840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456588 0.000000 3 F 8.782210 4.697069 0.000000 4 O 4.676223 4.289003 6.323607 0.000000 5 N 5.154891 3.637991 6.244935 2.955061 0.000000 6 N 2.575968 5.337140 8.755654 3.149409 4.799491 7 N 6.022559 4.779978 6.616446 2.808076 1.362184 8 N 7.241519 5.012563 6.467788 4.820051 2.199176 9 N 9.388879 12.859350 15.849528 9.564895 11.039873 10 C 3.913957 2.906648 5.694401 1.413339 2.498282 11 C 2.854686 3.112914 6.392181 2.404638 3.867679 12 C 3.742964 2.970792 6.415188 2.419867 1.457261 13 C 5.059766 2.382020 4.151933 2.432292 2.947914 14 C 3.923028 4.132490 6.421452 2.827295 5.063365 15 C 1.768805 4.155947 7.866542 3.052216 4.329675 16 C 5.260106 1.363208 3.601203 3.752049 3.504374 17 C 6.303254 3.629679 3.624704 2.761925 3.702431 18 C 2.554503 6.267849 10.020180 4.439157 5.669020 19 C 6.559989 2.344210 2.353157 4.886988 4.550739 20 C 7.441401 4.124174 2.363510 4.154141 4.704944 21 C 6.039664 3.844817 6.154972 4.231658 1.348581 22 C 1.725638 6.024488 10.191910 5.195339 5.921117 23 C 7.526511 3.603447 1.347137 5.014427 5.039116 24 C 4.000754 7.643291 11.181129 5.223396 6.599249 25 C 7.163518 5.417138 6.703075 4.055503 2.099771 26 C 4.730119 8.737577 12.488114 6.597774 7.736480 27 C 4.997736 8.066740 11.124445 4.925794 6.651766 28 C 6.107512 10.011214 13.594515 7.514154 8.740551 29 C 6.318624 9.429624 12.348541 6.092365 7.793276 30 C 6.798877 10.330680 13.539089 7.304117 8.773309 31 C 8.227313 11.721948 14.801711 8.527457 10.003799 32 H 2.781433 2.357092 6.084380 3.314282 4.139084 33 H 3.353847 3.895750 7.470160 2.605517 2.077626 34 H 3.475211 2.309155 6.371078 3.366068 2.063575 35 H 4.395667 4.985765 6.983090 2.537925 5.222316 36 H 4.792827 3.953893 5.492193 3.110950 5.218775 37 H 3.807224 4.640622 7.104805 3.857831 5.974244 38 H 5.275996 4.629496 6.440416 0.978115 2.462790 39 H 6.519092 4.506058 4.508953 2.339107 3.896136 40 H 6.953458 2.578650 2.616024 5.858760 5.248946 41 H 8.398248 5.207735 2.602850 4.774683 5.501418 42 H 5.941746 3.465078 6.164507 4.902963 2.137105 43 H 2.458085 6.836737 11.150907 6.243116 6.754724 44 H 8.099240 6.422306 7.213222 4.654514 3.141267 45 H 4.460954 8.715205 12.723928 7.101421 7.999138 46 H 4.925316 7.447283 10.203733 3.989895 5.989497 47 H 6.807331 10.869393 14.586894 8.555308 9.650873 48 H 7.140771 9.904143 12.468688 6.236279 8.083983 6 7 8 9 10 6 N 0.000000 7 N 5.091333 0.000000 8 N 6.958187 2.263724 0.000000 9 N 7.633109 10.635324 12.608789 0.000000 10 C 3.240261 3.009958 4.531473 10.396393 0.000000 11 C 2.504106 4.492922 5.982363 10.076066 1.572642 12 C 3.566551 2.446062 3.625695 10.404138 1.555422 13 C 4.692807 3.474087 4.457987 11.854981 1.542537 14 C 3.050495 5.429873 7.079442 10.143482 2.570061 15 C 1.298182 4.924718 6.526886 8.894939 2.576699 16 C 5.537548 4.357272 4.733548 12.950512 2.585604 17 C 5.532673 3.771446 4.794579 12.265952 2.559819 18 C 1.384325 6.010951 7.768194 6.884060 4.467455 19 C 6.873649 5.288875 5.296741 14.257131 3.879801 20 C 6.870252 4.803276 5.348281 13.627996 3.857592 21 C 6.048928 2.209455 1.325951 12.216624 3.628889 22 C 2.320136 6.531668 7.994667 7.797483 4.856442 23 C 7.426521 5.450457 5.562058 14.542815 4.347264 24 C 2.461847 6.697394 8.586067 5.409885 5.568062 25 C 6.400850 1.327376 1.358438 11.656245 4.163062 26 C 3.755695 7.883813 9.659734 4.843555 6.864709 27 C 2.838254 6.471462 8.542971 4.846807 5.615134 28 C 4.892333 8.724870 10.565943 3.518451 7.959416 29 C 4.226365 7.468007 9.551928 3.521239 6.906412 30 C 5.089077 8.545889 10.523535 2.596356 7.985694 31 C 6.487331 9.668057 11.648426 1.163970 9.303085 32 H 3.334677 5.010477 6.143783 10.966605 2.150742 33 H 2.933021 2.742839 4.174206 9.418347 2.165307 34 H 4.045906 3.318163 3.932662 11.087483 2.198709 35 H 2.826216 5.329313 7.218625 9.362323 2.845343 36 H 4.087161 5.565239 7.048316 11.108716 2.785482 37 H 3.283413 6.432119 8.037185 10.194964 3.518417 38 H 3.789545 1.955364 4.093502 9.699036 1.947386 39 H 5.312551 3.618572 5.026590 11.573652 2.720133 40 H 7.600219 6.119324 5.845836 15.090240 4.741283 41 H 7.617599 5.381891 5.939587 14.049527 4.727914 42 H 6.399727 3.239110 2.152531 12.829247 4.032851 43 H 3.362963 7.398795 8.745728 7.767973 5.879041 44 H 7.108882 2.106051 2.152872 11.809191 5.000808 45 H 4.118725 8.312841 9.932513 5.643975 7.164546 46 H 2.455531 5.721268 7.879305 5.665598 4.826114 47 H 5.858999 9.678155 11.441964 3.498389 8.941521 48 H 4.854202 7.586945 9.732345 3.503402 7.224497 11 12 13 14 15 11 C 0.000000 12 C 2.562025 0.000000 13 C 2.541456 2.545965 0.000000 14 C 1.539760 3.927611 3.098631 0.000000 15 C 1.511943 2.923351 3.896612 2.497643 0.000000 16 C 3.176886 3.117260 1.397962 3.856930 4.507798 17 C 3.586202 3.662133 1.400478 3.651907 4.947124 18 C 3.693103 4.459645 5.944433 4.303327 2.231790 19 C 4.458005 4.424023 2.457947 4.878297 5.847121 20 C 4.761921 4.829533 2.447150 4.710304 6.199297 21 C 4.941082 2.548307 3.663143 6.170620 5.464748 22 C 3.934239 4.625563 6.236002 4.770285 2.452552 23 C 5.091412 5.112156 2.804804 5.214097 6.554171 24 C 4.957893 5.563960 7.076569 5.360068 3.595841 25 C 5.686745 3.495986 4.290468 6.627012 6.184583 26 C 6.194405 6.714454 8.378519 6.636034 4.748974 27 C 5.233977 5.791957 7.081820 5.410628 4.130384 28 C 7.386267 7.832945 9.479920 7.714784 5.997410 29 C 6.598498 7.055430 8.351330 6.685468 5.518910 30 C 7.568435 7.989985 9.476285 7.744372 6.327922 31 C 8.945428 9.309609 10.775917 9.054212 7.741596 32 H 1.093659 2.838215 2.639257 2.157248 2.111438 33 H 2.804597 1.091938 3.479495 4.158977 2.587046 34 H 2.781361 1.089329 2.839848 4.260679 3.137708 35 H 2.172721 4.201322 3.570768 1.090451 2.756849 36 H 2.180768 4.267718 2.729272 1.092730 3.453201 37 H 2.171507 4.724860 4.038341 1.093366 2.723373 38 H 3.236625 2.422258 2.762342 3.796259 3.771560 39 H 3.774075 3.895026 2.132919 3.656857 4.977989 40 H 5.167472 5.105779 3.433306 5.655375 6.482985 41 H 5.645317 5.738287 3.432396 5.414085 7.059275 42 H 5.129776 2.887603 3.960048 6.446131 5.647556 43 H 4.968836 5.511731 7.240147 5.807233 3.512404 44 H 6.537441 4.479823 5.093926 7.346991 7.024442 45 H 6.384034 6.906523 8.651693 6.939518 4.881947 46 H 4.577291 5.181783 6.231815 4.653671 3.718299 47 H 8.327268 8.741131 10.466002 8.688289 6.895609 48 H 7.057958 7.474661 8.593900 7.015668 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669891 6.866494 0.000000 19 C 1.387567 2.790647 8.032035 0.000000 20 C 2.761291 1.394608 8.201455 2.429627 0.000000 21 C 3.800903 4.352645 6.837758 4.569125 5.043402 22 C 6.691869 7.346468 1.374756 8.042665 8.608842 23 C 2.371823 2.392572 8.690022 1.389886 1.388893 24 C 7.941565 7.844902 1.474387 9.298044 9.216254 25 C 4.952652 4.418294 7.270843 5.637832 5.159942 26 C 9.160856 9.208741 2.518006 10.530111 10.575906 27 C 8.135046 7.619912 2.489249 9.445298 8.997569 28 C 10.354925 10.202232 3.790253 11.718133 11.583952 29 C 9.456147 8.788643 3.771493 10.750174 10.157288 30 C 10.496203 10.022480 4.287725 11.826988 11.402480 31 C 11.842533 11.241075 5.720094 13.159602 12.612408 32 H 2.750746 3.857307 4.323177 3.978591 4.823998 33 H 4.149832 4.513288 3.628369 5.486154 5.771441 34 H 2.902048 4.139860 4.791174 4.181595 5.135333 35 H 4.588930 3.870986 4.121353 5.613340 5.026832 36 H 3.402008 3.024751 5.370348 4.186850 3.872567 37 H 4.571198 4.651744 4.315642 5.534688 5.600020 38 H 4.050794 2.940717 4.957539 5.114389 4.265019 39 H 3.355168 1.083173 6.667182 3.873757 2.151364 40 H 2.155750 3.873558 8.676216 1.082967 3.415448 41 H 3.845016 2.168451 8.975955 3.404313 1.083824 42 H 3.721622 4.830639 7.109788 4.414806 5.398657 43 H 7.612524 8.387922 2.218439 8.951161 9.636122 44 H 5.844308 4.979472 7.978419 6.428712 5.631610 45 H 9.289292 9.603516 2.749891 10.658831 10.943134 46 H 7.369391 6.657679 2.675478 8.636590 8.025442 47 H 11.288150 11.233556 4.665551 12.659241 12.613415 48 H 9.790295 8.865465 4.638583 11.031539 10.203236 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116596 8.889547 0.000000 24 C 7.804300 2.546449 9.844817 0.000000 25 C 2.096058 7.722286 5.704814 7.931744 0.000000 26 C 8.866426 3.040588 11.151277 1.406466 9.065456 27 C 7.928729 3.785777 9.802042 1.406135 7.695598 28 C 9.885550 4.426587 12.256475 2.431518 9.867146 29 C 9.051152 4.970839 11.038162 2.431243 8.620528 30 C 9.976746 5.237713 12.213619 2.813532 9.671262 31 C 11.193322 6.646524 13.486259 4.245917 10.733929 32 H 4.986684 4.229907 4.847648 5.704626 6.082916 33 H 3.212807 3.871118 6.152575 4.633053 3.882065 34 H 2.658149 4.642355 5.125878 6.040112 4.151327 35 H 6.441962 4.883770 5.769503 4.927687 6.570754 36 H 6.205535 5.795621 4.359816 6.424047 6.645261 37 H 7.051435 4.633137 5.967358 5.385287 7.643521 38 H 3.709966 5.718066 5.167900 5.629191 3.182081 39 H 4.733812 7.337592 3.378697 7.476978 4.359053 40 H 5.075425 8.535160 2.164661 10.006489 6.379550 41 H 5.829385 9.484964 2.145790 9.896376 5.632467 42 H 1.080850 6.991690 5.196266 8.194214 3.154959 43 H 7.673280 1.079819 9.861369 2.953571 8.536802 44 H 3.140450 8.543299 6.307221 8.497078 1.081040 45 H 9.046868 2.744147 11.396698 2.166607 9.473534 46 H 7.308834 4.047836 8.896046 2.148702 6.968556 47 H 10.748534 5.087278 13.247578 3.414328 10.789974 48 H 9.353616 5.911642 11.188430 3.414062 8.691015 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101090 7.535759 8.417274 33 H 5.733621 4.909796 6.823673 6.145400 7.008897 34 H 7.083193 6.476373 8.293741 7.780478 8.610060 35 H 6.262571 4.725528 7.206760 5.914065 7.064967 36 H 7.717631 6.398428 8.780447 7.641857 8.755379 37 H 6.541053 5.591889 7.645938 6.848152 7.787935 38 H 6.965579 5.254145 7.809365 6.323626 7.537067 39 H 8.870146 7.072735 9.756050 8.149003 9.442406 40 H 11.179352 10.263182 12.416470 11.595529 12.615828 41 H 11.280757 9.549387 12.217294 10.632495 11.929664 42 H 9.188320 8.482236 10.289074 9.661924 10.512503 43 H 2.932049 4.329679 4.271318 5.333234 5.317430 44 H 9.627870 8.110069 10.315968 8.910192 9.992685 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324193 3.271140 0.000000 34 H 9.969283 2.632004 1.779506 0.000000 35 H 8.310310 3.063919 4.262852 4.761371 0.000000 36 H 10.038575 2.504685 4.730626 4.559518 1.776004 37 H 9.102765 2.483431 4.864426 4.903146 1.774367 38 H 8.700171 4.050710 2.602133 3.472969 3.491860 39 H 10.592171 4.314122 4.552817 4.598600 3.559425 40 H 13.975279 4.506083 6.160863 4.660344 6.484498 41 H 13.077543 5.801482 6.627301 6.136241 5.586587 42 H 11.776146 4.948304 3.598870 2.560378 6.873851 43 H 6.655948 5.164323 4.722177 5.433227 5.936488 44 H 10.955810 7.016603 4.777117 5.203773 7.172626 45 H 4.590951 6.867875 5.948251 7.113263 6.724881 46 H 4.608234 5.582585 4.415890 5.965846 3.871672 47 H 2.679506 8.980836 7.715746 9.136420 8.224874 48 H 2.681522 8.061398 6.627427 8.296565 6.131061 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003036 4.830391 0.000000 39 H 3.164186 4.713442 2.454628 0.000000 40 H 4.993430 6.183445 6.090258 4.956631 0.000000 41 H 4.535135 6.302393 4.815636 2.503487 4.302640 42 H 6.467760 7.226501 4.536981 5.388226 4.703646 43 H 6.827653 5.588285 6.718536 8.400800 9.375090 44 H 7.335242 8.394379 3.709961 4.758056 7.205009 45 H 8.026171 6.748401 7.500496 9.376258 11.218927 46 H 5.569741 4.982390 4.337240 6.054032 9.507600 47 H 9.765335 8.558201 8.841824 10.813925 13.319402 48 H 7.888260 7.263588 6.398476 8.119450 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531268 7.666847 0.000000 44 H 5.920345 4.170250 9.359238 0.000000 45 H 11.718155 9.245992 2.271320 10.118242 0.000000 46 H 8.531352 7.927029 4.798477 7.359577 4.300288 47 H 13.268170 11.104796 4.721837 11.245001 2.456555 48 H 10.575604 10.055114 6.354240 8.860039 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694281 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6561707667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000001 -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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1641 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1644 1446. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000225 -0.000000900 -0.000000593 2 9 0.000000442 -0.000000748 -0.000000631 3 9 0.000000010 -0.000000114 -0.000000137 4 8 0.000000323 0.000000712 0.000000057 5 7 -0.000000335 -0.000000212 0.000000376 6 7 0.000000288 0.000000031 -0.000000449 7 7 0.000000107 -0.000000063 0.000000756 8 7 -0.000000432 -0.000000559 0.000001581 9 7 -0.000000029 0.000001231 0.000000071 10 6 -0.000000049 -0.000000019 -0.000000242 11 6 0.000000121 -0.000000127 -0.000000438 12 6 -0.000000106 -0.000000579 0.000000349 13 6 -0.000000134 -0.000000119 0.000000538 14 6 0.000000080 0.000000224 -0.000000753 15 6 0.000000000 -0.000000095 -0.000000208 16 6 0.000000169 -0.000000513 0.000000215 17 6 -0.000000144 0.000000302 -0.000000223 18 6 0.000000181 -0.000000198 -0.000000429 19 6 0.000000164 -0.000000473 -0.000000211 20 6 -0.000000048 0.000000323 -0.000000053 21 6 -0.000000296 -0.000000503 0.000001250 22 6 0.000000126 -0.000000456 -0.000000515 23 6 -0.000000054 -0.000000086 -0.000000047 24 6 0.000000011 0.000000119 -0.000000308 25 6 -0.000000191 -0.000000512 0.000001480 26 6 -0.000000009 -0.000000042 -0.000000286 27 6 0.000000019 0.000000548 -0.000000030 28 6 0.000000126 0.000000270 -0.000000255 29 6 -0.000000102 0.000000889 -0.000000060 30 6 -0.000000071 0.000000672 -0.000000066 31 6 -0.000000240 0.000000933 0.000000088 32 1 -0.000000043 -0.000000458 -0.000000526 33 1 -0.000000062 -0.000000437 0.000000343 34 1 -0.000000081 -0.000000851 0.000000314 35 1 0.000000112 0.000000544 -0.000000647 36 1 0.000000139 0.000000305 -0.000000813 37 1 0.000000239 0.000000191 -0.000001078 38 1 -0.000000039 0.000000429 0.000000437 39 1 -0.000000189 0.000000539 0.000000124 40 1 0.000000150 -0.000000774 -0.000000271 41 1 -0.000000068 0.000000616 0.000000054 42 1 -0.000000126 -0.000001024 0.000000881 43 1 0.000000171 -0.000000807 -0.000000525 44 1 -0.000000388 0.000000130 0.000001595 45 1 0.000000153 -0.000000353 -0.000000494 46 1 -0.000000042 0.000000714 -0.000000083 47 1 0.000000054 0.000000117 -0.000000269 48 1 -0.000000132 0.000001186 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001595 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001100 RMS 0.000000157 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= -8.19D-12 DEPred=-2.74D-11 R= 2.99D-01 Trust test= 2.99D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.84140868D-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= 1.53843712D-03 Quartic linear search produced a step of -0.38809. Iteration 1 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 -0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 -0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 -0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 -0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 -0.00000 0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 -0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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0.00000 0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 -0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 -0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 -0.00000 0.00000 0.00000 2.65783 R41 2.65721 -0.00000 -0.00000 0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 -0.00000 0.00000 2.62240 R44 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 -0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 -0.00000 0.00000 -0.00000 2.65718 R48 2.04943 0.00000 -0.00000 0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 -0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.459689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801167 2.573657 2 9 0 -3.571802 -1.088436 1.762074 3 9 0 -7.055760 -1.114346 -1.388137 4 8 0 -0.881494 0.248945 -1.298834 5 7 0 -2.097694 2.061157 0.693433 6 7 0 1.545450 -1.031311 0.247028 7 7 0 -1.780920 2.763223 -0.430089 8 7 0 -3.429268 3.811260 0.714033 9 7 0 8.644193 1.043174 -1.642074 10 6 0 -1.567085 -0.226784 -0.158143 11 6 0 -0.895876 -1.588491 0.252266 12 6 0 -1.417772 0.807712 0.993750 13 6 0 -3.056457 -0.467851 -0.479199 14 6 0 -0.813846 -2.555114 -0.943465 15 6 0 0.473756 -1.417743 0.869458 16 6 0 -3.985247 -0.883652 0.479319 17 6 0 -3.549062 -0.283554 -1.777164 18 6 0 2.657254 -1.002424 1.071293 19 6 0 -5.327663 -1.107729 0.209044 20 6 0 -4.888884 -0.495662 -2.100920 21 6 0 -3.082335 2.703239 1.354403 22 6 0 2.414600 -1.387457 2.368530 23 6 0 -5.757333 -0.904311 -1.097014 24 6 0 3.950184 -0.573005 0.507602 25 6 0 -2.610168 3.797928 -0.369596 26 6 0 5.138484 -0.616777 1.258717 27 6 0 4.007947 -0.103765 -0.816669 28 6 0 6.344632 -0.202490 0.711611 29 6 0 5.210086 0.312378 -1.373804 30 6 0 6.390329 0.267280 -0.612924 31 6 0 7.633471 0.695270 -1.181389 32 1 0 -1.542249 -2.027671 1.017389 33 1 0 -0.355612 1.018407 1.134290 34 1 0 -1.835894 0.425652 1.924256 35 1 0 -0.157223 -2.147930 -1.712965 36 1 0 -1.803881 -2.721138 -1.375119 37 1 0 -0.415029 -3.519412 -0.617086 38 1 0 -1.049490 1.210162 -1.366280 39 1 0 -2.849509 0.027239 -2.543516 40 1 0 -6.008118 -1.427822 0.988364 41 1 0 -5.258945 -0.349802 -3.109114 42 1 0 -3.501921 2.336896 2.280674 43 1 0 3.102667 -1.446937 3.198612 44 1 0 -2.616098 4.564914 -1.131399 45 1 0 5.127364 -0.983293 2.279634 46 1 0 3.094400 -0.070047 -1.398071 47 1 0 7.254704 -0.241869 1.300154 48 1 0 5.242819 0.673968 -2.395840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456568 0.000000 3 F 8.782197 4.697070 0.000000 4 O 4.676228 4.288999 6.323614 0.000000 5 N 5.154895 3.637984 6.244932 2.955060 0.000000 6 N 2.575968 5.337125 8.755653 3.149413 4.799493 7 N 6.022565 4.779971 6.616445 2.808074 1.362184 8 N 7.241523 5.012557 6.467779 4.820049 2.199176 9 N 9.388879 12.859337 15.849539 9.564901 11.039883 10 C 3.913959 2.906643 5.694401 1.413340 2.498280 11 C 2.854686 3.112902 6.392175 2.404640 3.867677 12 C 3.742968 2.970782 6.415185 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432296 2.947910 14 C 3.923025 4.132482 6.421451 2.827297 5.063364 15 C 1.768805 4.155930 7.866536 3.052219 4.329675 16 C 5.260094 1.363207 3.601203 3.752051 3.504369 17 C 6.303255 3.629678 3.624705 2.761933 3.702430 18 C 2.554503 6.267832 10.020177 4.439163 5.669024 19 C 6.559975 2.344210 2.353157 4.886991 4.550733 20 C 7.441397 4.124174 2.363510 4.154149 4.704942 21 C 6.039666 3.844812 6.154964 4.231658 1.348581 22 C 1.725638 6.024468 10.191902 5.195345 5.921122 23 C 7.526501 3.603447 1.347137 5.014433 5.039113 24 C 4.000754 7.643275 11.181131 5.223402 6.599255 25 C 7.163523 5.417131 6.703070 4.055500 2.099770 26 C 4.730119 8.737558 12.488114 6.597778 7.736482 27 C 4.997736 8.066728 11.124453 4.925802 6.651778 28 C 6.107512 10.011196 13.594518 7.514159 8.740554 29 C 6.318624 9.429612 12.348551 6.092372 7.793289 30 C 6.798877 10.330665 13.539097 7.304123 8.773317 31 C 8.227313 11.721934 14.801721 8.527463 10.003808 32 H 2.781432 2.357076 6.084367 3.314283 4.139080 33 H 3.353855 3.895739 7.470157 2.605516 2.077627 34 H 3.475211 2.309143 6.371070 3.366069 2.063575 35 H 4.395665 4.985758 6.983095 2.537929 5.222317 36 H 4.792825 3.953890 5.492192 3.110951 5.218772 37 H 3.807219 4.640611 7.104799 3.857834 5.974242 38 H 5.276002 4.629494 6.440426 0.978115 2.462791 39 H 6.519098 4.506057 4.508953 2.339117 3.896137 40 H 6.953438 2.578652 2.616024 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774692 5.501417 42 H 5.941746 3.465073 6.164496 4.902963 2.137105 43 H 2.458085 6.836717 11.150898 6.243123 6.754732 44 H 8.099247 6.422299 7.213217 4.654511 3.141266 45 H 4.460954 8.715184 12.723924 7.101424 7.999136 46 H 4.925316 7.447274 10.203745 3.989905 5.989513 47 H 6.807331 10.869374 14.586895 8.555312 9.650875 48 H 7.140771 9.904134 12.468703 6.236287 8.083998 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958190 2.263725 0.000000 9 N 7.633109 10.635340 12.608807 0.000000 10 C 3.240262 3.009955 4.531470 10.396396 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566550 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457980 11.854986 1.542537 14 C 3.050496 5.429871 7.079438 10.143483 2.570061 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537541 4.357268 4.733540 12.950510 2.585602 17 C 5.532680 3.771445 4.794572 12.265966 2.559821 18 C 1.384325 6.010959 7.768201 6.884060 4.467457 19 C 6.873643 5.288871 5.296732 14.257132 3.879799 20 C 6.870257 4.803276 5.348273 13.628013 3.857593 21 C 6.048929 2.209455 1.325951 12.216635 3.628887 22 C 2.320136 6.531677 7.994674 7.797483 4.856445 23 C 7.426521 5.450455 5.562049 14.542825 4.347263 24 C 2.461847 6.697405 8.586077 5.409885 5.568065 25 C 6.400854 1.327376 1.358438 11.656265 4.163057 26 C 3.755695 7.883819 9.659740 4.843555 6.864710 27 C 2.838254 6.471479 8.542988 4.846807 5.615138 28 C 4.892334 8.724879 10.565951 3.518451 7.959417 29 C 4.226364 7.468025 9.551947 3.521239 6.906416 30 C 5.089077 8.545903 10.523550 2.596356 7.985697 31 C 6.487330 9.668072 11.648442 1.163970 9.303088 32 H 3.334678 5.010472 6.143776 10.966606 2.150741 33 H 2.933021 2.742839 4.174207 9.418349 2.165306 34 H 4.045902 3.318163 3.932661 11.087483 2.198709 35 H 2.826218 5.329314 7.218625 9.362323 2.845344 36 H 4.087163 5.565234 7.048310 11.108716 2.785481 37 H 3.283415 6.432117 8.037180 10.194964 3.518417 38 H 3.789549 1.955362 4.093501 9.699044 1.947386 39 H 5.312563 3.618573 5.026585 11.573673 2.720136 40 H 7.600210 6.119320 5.845828 15.090237 4.741281 41 H 7.617607 5.381892 5.939580 14.049550 4.727916 42 H 6.399725 3.239110 2.152531 12.829254 4.032850 43 H 3.362963 7.398807 8.745739 7.767973 5.879044 44 H 7.108887 2.106050 2.152872 11.809216 5.000803 45 H 4.118726 8.312844 9.932513 5.643974 7.164546 46 H 2.455530 5.721289 7.879326 5.665598 4.826120 47 H 5.858999 9.678162 11.441969 3.498389 8.941522 48 H 4.854201 7.586966 9.732369 3.503402 7.224502 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176879 3.117255 1.397962 3.856926 4.507790 17 C 3.586202 3.662134 1.400478 3.651909 4.947126 18 C 3.693103 4.459646 5.944433 4.303328 2.231791 19 C 4.457998 4.424017 2.457947 4.878293 5.847112 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663138 6.170617 5.464746 22 C 3.934239 4.625567 6.236001 4.770283 2.452552 23 C 5.091407 5.112152 2.804804 5.214095 6.554166 24 C 4.957893 5.563962 7.076571 5.360069 3.595841 25 C 5.686741 3.495985 4.290461 6.627008 6.184583 26 C 6.194406 6.714452 8.378519 6.636037 4.748974 27 C 5.233977 5.791963 7.081825 5.410626 4.130383 28 C 7.386267 7.832945 9.479922 7.714786 5.997411 29 C 6.598498 7.055436 8.351336 6.685466 5.518910 30 C 7.568436 7.989988 9.476290 7.744372 6.327922 31 C 8.945428 9.309612 10.775921 9.054213 7.741596 32 H 1.093659 2.838213 2.639251 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158977 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137704 35 H 2.172721 4.201322 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422258 2.762346 3.796262 3.771563 39 H 3.774078 3.895030 2.132920 3.656861 4.977997 40 H 5.167463 5.105773 3.433306 5.655370 6.482973 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129773 2.887603 3.960043 6.446128 5.647553 43 H 4.968836 5.511736 7.240146 5.807231 3.512404 44 H 6.537437 4.479822 5.093918 7.346987 7.024444 45 H 6.384035 6.906519 8.651692 6.939522 4.881948 46 H 4.577290 5.181792 6.231823 4.653666 3.718299 47 H 8.327269 8.741130 10.466002 8.688293 6.895610 48 H 7.057957 7.474669 8.593907 7.015665 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669884 6.866501 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800896 4.352641 6.837761 4.569116 5.043396 22 C 6.691859 7.346472 1.374756 8.042654 8.608843 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941559 7.844911 1.474387 9.298039 9.216263 25 C 4.952645 4.418288 7.270851 5.637826 5.159937 26 C 9.160848 9.208749 2.518006 10.530104 10.575913 27 C 8.135045 7.619926 2.489249 9.445298 8.997583 28 C 10.354918 10.202243 3.790253 11.718127 11.583962 29 C 9.456146 8.788658 3.771493 10.750176 10.157304 30 C 10.496200 10.022493 4.287725 11.826987 11.402494 31 C 11.842531 11.241089 5.720094 13.159602 12.612424 32 H 2.750734 3.857301 4.323177 3.978578 4.823989 33 H 4.149827 4.513290 3.628373 5.486149 5.771442 34 H 2.902040 4.139859 4.791172 4.181586 5.135330 35 H 4.588929 3.870994 4.121354 5.613341 5.026839 36 H 3.402007 3.024750 5.370348 4.186849 3.872567 37 H 4.571191 4.651744 4.315642 5.534680 5.600019 38 H 4.050797 2.940727 4.957545 5.114394 4.265030 39 H 3.355168 1.083172 6.667195 3.873757 2.151364 40 H 2.155750 3.873558 8.676204 1.082967 3.415448 41 H 3.845016 2.168451 8.975964 3.404313 1.083824 42 H 3.721614 4.830634 7.109789 4.414796 5.398649 43 H 7.612514 8.387926 2.218439 8.951148 9.636122 44 H 5.844301 4.979466 7.978430 6.428706 5.631604 45 H 9.289281 9.603521 2.749891 10.658820 10.943138 46 H 7.369392 6.657694 2.675478 8.636594 8.025458 47 H 11.288142 11.233565 4.665551 12.659234 12.613423 48 H 9.790297 8.865482 4.638583 11.031544 10.203255 21 22 23 24 25 21 C 0.000000 22 C 6.926655 0.000000 23 C 5.116588 8.889540 0.000000 24 C 7.804305 2.546450 9.844819 0.000000 25 C 2.096058 7.722296 5.704808 7.931756 0.000000 26 C 8.866427 3.040588 11.151277 1.406466 9.065464 27 C 7.928741 3.785777 9.802049 1.406135 7.695618 28 C 9.885553 4.426587 12.256477 2.431518 9.867158 29 C 9.051165 4.970840 11.038172 2.431243 8.620550 30 C 9.976755 5.237713 12.213626 2.813532 9.671279 31 C 11.193332 6.646525 13.486267 4.245917 10.733948 32 H 4.986678 4.229907 4.847636 5.704626 6.082910 33 H 3.212807 3.871125 6.152572 4.633056 3.882066 34 H 2.658149 4.642354 5.125871 6.040110 4.151326 35 H 6.441962 4.883769 5.769508 4.927687 6.570754 36 H 6.205531 5.795619 4.359815 6.424048 6.645254 37 H 7.051431 4.633134 5.967353 5.385287 7.643517 38 H 3.709967 5.718073 5.167909 5.629197 3.182079 39 H 4.733810 7.337603 3.378697 7.476994 4.359049 40 H 5.075416 8.535143 2.164662 10.006479 6.379544 41 H 5.829380 9.484968 2.145790 9.896389 5.632463 42 H 1.080850 6.991691 5.196256 8.194216 3.154959 43 H 7.673287 1.079819 9.861361 2.953571 8.536815 44 H 3.140449 8.543310 6.307215 8.497093 1.081039 45 H 9.046864 2.744146 11.396694 2.166607 9.473537 46 H 7.308850 4.047836 8.896056 2.148702 6.968579 47 H 10.748534 5.087278 13.247579 3.414329 10.789983 48 H 9.353633 5.911642 11.188443 3.414062 8.691041 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101091 7.535759 8.417275 33 H 5.733620 4.909802 6.823673 6.145406 7.008899 34 H 7.083188 6.476375 8.293737 7.780481 8.610059 35 H 6.262574 4.725526 7.206762 5.914064 7.064967 36 H 7.717633 6.398426 8.780450 7.641856 8.755379 37 H 6.541057 5.591886 7.645941 6.848149 7.787936 38 H 6.965582 5.254156 7.809370 6.323636 7.537074 39 H 8.870161 7.072756 9.756068 8.149025 9.442426 40 H 11.179339 10.263178 12.416459 11.595527 12.615823 41 H 11.280769 9.549405 12.217309 10.632516 11.929683 42 H 9.188317 8.482245 10.289074 9.661933 10.512508 43 H 2.932049 4.329680 4.271318 5.333235 5.317431 44 H 9.627882 8.110092 10.315983 8.910218 9.992707 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271141 0.000000 34 H 9.969283 2.632001 1.779506 0.000000 35 H 8.310311 3.063919 4.262852 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559517 1.776004 37 H 9.102765 2.483430 4.864426 4.903142 1.774367 38 H 8.700179 4.050710 2.602131 3.472969 3.491864 39 H 10.592192 4.314120 4.552822 4.598602 3.559435 40 H 13.975274 4.506068 6.160856 4.660333 6.484498 41 H 13.077564 5.801474 6.627303 6.136238 5.586597 42 H 11.776152 4.948298 3.598870 2.560377 6.873850 43 H 6.655949 5.164322 4.722186 5.433227 5.936486 44 H 10.955834 7.016596 4.777118 5.203772 7.172625 45 H 4.590950 6.867877 5.948247 7.113255 6.724886 46 H 4.608234 5.582585 4.415899 5.965851 3.871667 47 H 2.679506 8.980836 7.715745 9.136414 8.224878 48 H 2.681522 8.061398 6.627434 8.296570 6.131058 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830394 0.000000 39 H 3.164185 4.713445 2.454640 0.000000 40 H 4.993429 6.183435 6.090262 4.956631 0.000000 41 H 4.535134 6.302393 4.815648 2.503486 4.302640 42 H 6.467756 7.226497 4.536983 5.388224 4.703635 43 H 6.827651 5.588281 6.718543 8.400811 9.375071 44 H 7.335234 8.394376 3.709958 4.758051 7.205003 45 H 8.026176 6.748408 7.500498 9.376271 11.218911 46 H 5.569737 4.982383 4.337254 6.054054 9.507600 47 H 9.765338 8.558206 8.841827 10.813942 13.319390 48 H 7.888257 7.263583 6.398488 8.119473 11.935407 41 42 43 44 45 41 H 0.000000 42 H 6.273379 0.000000 43 H 10.531271 7.666850 0.000000 44 H 5.920340 4.170250 9.359253 0.000000 45 H 11.718163 9.245984 2.271318 10.118248 0.000000 46 H 8.531372 7.927042 4.798478 7.359604 4.300288 47 H 13.268184 11.104793 4.721837 11.245014 2.456555 48 H 10.575628 10.055127 6.354242 8.860070 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565055212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 -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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1644 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2253 2055. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000216 -0.000000786 -0.000000550 2 9 0.000000061 -0.000000886 -0.000000110 3 9 0.000000088 -0.000000078 -0.000000109 4 8 -0.000000162 0.000000283 0.000000185 5 7 -0.000000065 -0.000000495 0.000000779 6 7 0.000000046 0.000000015 -0.000000364 7 7 -0.000000342 0.000000035 0.000001123 8 7 -0.000000242 -0.000000452 0.000001342 9 7 -0.000000108 0.000001209 0.000000098 10 6 0.000000056 -0.000000048 -0.000000020 11 6 0.000000132 -0.000000162 -0.000000442 12 6 -0.000000038 -0.000000391 0.000000376 13 6 0.000000052 -0.000000060 -0.000000063 14 6 0.000000179 0.000000253 -0.000000765 15 6 0.000000129 -0.000000269 -0.000000529 16 6 0.000000028 -0.000000452 -0.000000273 17 6 -0.000000034 0.000000290 0.000000077 18 6 0.000000118 -0.000000184 -0.000000374 19 6 0.000000086 -0.000000479 -0.000000171 20 6 -0.000000012 0.000000306 0.000000036 21 6 -0.000000156 -0.000000689 0.000000989 22 6 0.000000157 -0.000000547 -0.000000476 23 6 -0.000000004 -0.000000101 -0.000000090 24 6 0.000000056 0.000000154 -0.000000269 25 6 -0.000000331 0.000000016 0.000001246 26 6 0.000000096 -0.000000060 -0.000000332 27 6 -0.000000022 0.000000629 -0.000000110 28 6 0.000000056 0.000000289 -0.000000282 29 6 -0.000000029 0.000000848 -0.000000013 30 6 -0.000000016 0.000000694 -0.000000075 31 6 -0.000000206 0.000000940 0.000000083 32 1 0.000000207 -0.000000443 -0.000000602 33 1 -0.000000048 -0.000000399 0.000000379 34 1 0.000000057 -0.000000762 0.000000204 35 1 0.000000111 0.000000542 -0.000000671 36 1 0.000000161 0.000000311 -0.000000800 37 1 0.000000248 0.000000164 -0.000001111 38 1 -0.000000177 0.000000330 0.000000462 39 1 -0.000000065 0.000000629 0.000000116 40 1 0.000000128 -0.000000783 -0.000000260 41 1 -0.000000072 0.000000607 0.000000084 42 1 -0.000000117 -0.000001044 0.000000907 43 1 0.000000190 -0.000000787 -0.000000531 44 1 -0.000000393 0.000000176 0.000001603 45 1 0.000000133 -0.000000361 -0.000000451 46 1 -0.000000052 0.000000683 -0.000000082 47 1 0.000000033 0.000000132 -0.000000273 48 1 -0.000000132 0.000001179 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001603 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000042 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 9.09D-12 DEPred=-1.46D-11 R=-6.23D-01 Trust test=-6.23D-01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.99814971D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 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0.00000 0.00000 3.13250 D84 -0.00825 0.00000 0.00000 0.00000 0.00000 -0.00825 D85 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D86 -3.13631 0.00000 0.00000 0.00001 0.00001 -3.13631 D87 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05557 0.00000 0.00000 0.00003 0.00003 -3.05553 D90 0.08700 0.00000 0.00000 0.00003 0.00003 0.08704 D91 0.09064 0.00000 0.00000 0.00004 0.00004 0.09067 D92 -3.04998 0.00000 0.00000 0.00004 0.00004 -3.04994 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01176 0.00000 0.00000 0.00000 0.00000 0.01176 D103 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.640756D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801153 2.573667 2 9 0 -3.571812 -1.088433 1.762075 3 9 0 -7.055756 -1.114350 -1.388151 4 8 0 -0.881493 0.248939 -1.298830 5 7 0 -2.097694 2.061157 0.693430 6 7 0 1.545449 -1.031314 0.247032 7 7 0 -1.780917 2.763221 -0.430092 8 7 0 -3.429263 3.811264 0.714027 9 7 0 8.644187 1.043179 -1.642081 10 6 0 -1.567085 -0.226787 -0.158139 11 6 0 -0.895876 -1.588493 0.252275 12 6 0 -1.417774 0.807712 0.993751 13 6 0 -3.056457 -0.467854 -0.479198 14 6 0 -0.813847 -2.555120 -0.943453 15 6 0 0.473756 -1.417742 0.869465 16 6 0 -3.985250 -0.883652 0.479317 17 6 0 -3.549057 -0.283561 -1.777166 18 6 0 2.657254 -1.002422 1.071296 19 6 0 -5.327666 -1.107729 0.209038 20 6 0 -4.888877 -0.495669 -2.100926 21 6 0 -3.082334 2.703243 1.354399 22 6 0 2.414601 -1.387443 2.368536 23 6 0 -5.757331 -0.904314 -1.097023 24 6 0 3.950183 -0.573004 0.507602 25 6 0 -2.610163 3.797928 -0.369602 26 6 0 5.138490 -0.616809 1.258703 27 6 0 4.007938 -0.103733 -0.816658 28 6 0 6.344637 -0.202521 0.711596 29 6 0 5.210076 0.312411 -1.373795 30 6 0 6.390326 0.267282 -0.612928 31 6 0 7.633466 0.695274 -1.181395 32 1 0 -1.542249 -2.027670 1.017400 33 1 0 -0.355614 1.018406 1.134293 34 1 0 -1.835897 0.425655 1.924258 35 1 0 -0.157224 -2.147938 -1.712956 36 1 0 -1.803882 -2.721147 -1.375106 37 1 0 -0.415028 -3.519416 -0.617071 38 1 0 -1.049491 1.210155 -1.366279 39 1 0 -2.849501 0.027231 -2.543516 40 1 0 -6.008124 -1.427819 0.988356 41 1 0 -5.258935 -0.349811 -3.109122 42 1 0 -3.501921 2.336902 2.280670 43 1 0 3.102667 -1.446912 3.198619 44 1 0 -2.616090 4.564913 -1.131406 45 1 0 5.127377 -0.983354 2.279610 46 1 0 3.094386 -0.069992 -1.398051 47 1 0 7.254715 -0.241925 1.300129 48 1 0 5.242802 0.674026 -2.395823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456578 0.000000 3 F 8.782204 4.697069 0.000000 4 O 4.676224 4.289000 6.323611 0.000000 5 N 5.154889 3.637987 6.244934 2.955060 0.000000 6 N 2.575969 5.337133 8.755652 3.149410 4.799494 7 N 6.022559 4.779973 6.616446 2.808075 1.362184 8 N 7.241517 5.012560 6.467787 4.820051 2.199176 9 N 9.388879 12.859343 15.849531 9.564895 11.039878 10 C 3.913957 2.906645 5.694401 1.413339 2.498281 11 C 2.854686 3.112907 6.392177 2.404639 3.867677 12 C 3.742963 2.970786 6.415187 2.419867 1.457261 13 C 5.059764 2.382019 4.151933 2.432294 2.947912 14 C 3.923028 4.132484 6.421449 2.827298 5.063365 15 C 1.768805 4.155938 7.866538 3.052217 4.329675 16 C 5.260100 1.363208 3.601203 3.752050 3.504371 17 C 6.303254 3.629678 3.624704 2.761930 3.702432 18 C 2.554503 6.267841 10.020178 4.439158 5.669023 19 C 6.559982 2.344210 2.353157 4.886990 4.550736 20 C 7.441399 4.124174 2.363510 4.154146 4.704944 21 C 6.039661 3.844815 6.154972 4.231659 1.348581 22 C 1.725638 6.024478 10.191905 5.195340 5.921117 23 C 7.526506 3.603447 1.347137 5.014430 5.039115 24 C 4.000754 7.643284 11.181128 5.223398 6.599254 25 C 7.163517 5.417134 6.703075 4.055501 2.099770 26 C 4.730119 8.737573 12.488115 6.597779 7.736497 27 C 4.997736 8.066729 11.124445 4.925790 6.651756 28 C 6.107512 10.011209 13.594517 7.514159 8.740567 29 C 6.318623 9.429613 12.348542 6.092361 7.793269 30 C 6.798876 10.330672 13.539091 7.304118 8.773314 31 C 8.227312 11.721940 14.801714 8.527458 10.003803 32 H 2.781433 2.357082 6.084372 3.314283 4.139080 33 H 3.353847 3.895743 7.470159 2.605516 2.077626 34 H 3.475208 2.309148 6.371074 3.366068 2.063576 35 H 4.395667 4.985760 6.983090 2.537929 5.222317 36 H 4.792827 3.953889 5.492190 3.110953 5.218774 37 H 3.807223 4.640614 7.104799 3.857834 5.974243 38 H 5.275997 4.629494 6.440421 0.978115 2.462791 39 H 6.519094 4.506057 4.508953 2.339113 3.896138 40 H 6.953448 2.578651 2.616023 5.858761 5.248943 41 H 8.398247 5.207735 2.602850 4.774689 5.501419 42 H 5.941741 3.465075 6.164505 4.902964 2.137105 43 H 2.458085 6.836727 11.150902 6.243116 6.754723 44 H 8.099239 6.422302 7.213222 4.654513 3.141266 45 H 4.460954 8.715204 12.723928 7.101429 7.999166 46 H 4.925315 7.447269 10.203732 3.989884 5.989472 47 H 6.807332 10.869391 14.586896 8.555315 9.650897 48 H 7.140770 9.904131 12.468690 6.236271 8.083965 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958191 2.263724 0.000000 9 N 7.633109 10.635331 12.608796 0.000000 10 C 3.240262 3.009956 4.531472 10.396393 0.000000 11 C 2.504106 4.492921 5.982361 10.076065 1.572642 12 C 3.566553 2.446062 3.625694 10.404139 1.555421 13 C 4.692807 3.474084 4.457985 11.854982 1.542537 14 C 3.050494 5.429872 7.079441 10.143483 2.570062 15 C 1.298182 4.924718 6.526885 8.894939 2.576699 16 C 5.537545 4.357270 4.733545 12.950510 2.585603 17 C 5.532676 3.771446 4.794578 12.265957 2.559820 18 C 1.384325 6.010956 7.768198 6.884059 4.467455 19 C 6.873645 5.288873 5.296739 14.257129 3.879800 20 C 6.870254 4.803277 5.348281 13.628002 3.857593 21 C 6.048931 2.209455 1.325951 12.216628 3.628888 22 C 2.320137 6.531669 7.994667 7.797482 4.856443 23 C 7.426521 5.450457 5.562057 14.542817 4.347264 24 C 2.461847 6.697401 8.586073 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656254 4.163059 26 C 3.755694 7.883833 9.659757 4.843555 6.864714 27 C 2.838255 6.471453 8.542960 4.846807 5.615129 28 C 4.892333 8.724890 10.565964 3.518451 7.959421 29 C 4.226365 7.468000 9.551919 3.521239 6.906408 30 C 5.089077 8.545896 10.523542 2.596356 7.985695 31 C 6.487330 9.668064 11.648433 1.163970 9.303085 32 H 3.334677 5.010473 6.143779 10.966606 2.150741 33 H 2.933024 2.742839 4.174207 9.418348 2.165306 34 H 4.045906 3.318163 3.932662 11.087483 2.198709 35 H 2.826216 5.329315 7.218627 9.362324 2.845344 36 H 4.087161 5.565238 7.048314 11.108716 2.785482 37 H 3.283413 6.432118 8.037183 10.194965 3.518417 38 H 3.789548 1.955363 4.093502 9.699038 1.947386 39 H 5.312557 3.618574 5.026591 11.573660 2.720135 40 H 7.600214 6.119321 5.845834 15.090237 4.741282 41 H 7.617602 5.381893 5.939588 14.049535 4.727915 42 H 6.399728 3.239110 2.152532 12.829249 4.032850 43 H 3.362963 7.398795 8.745727 7.767972 5.879041 44 H 7.108886 2.106050 2.152872 11.809202 5.000805 45 H 4.118723 8.312872 9.932548 5.643975 7.164554 46 H 2.455532 5.721243 7.879278 5.665598 4.826104 47 H 5.858998 9.678182 11.441995 3.498389 8.941528 48 H 4.854202 7.586927 9.732325 3.503401 7.224490 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176882 3.117257 1.397962 3.856926 4.507794 17 C 3.586202 3.662134 1.400478 3.651908 4.947124 18 C 3.693102 4.459646 5.944433 4.303327 2.231790 19 C 4.458000 4.424020 2.457947 4.878293 5.847116 20 C 4.761920 4.829534 2.447150 4.710303 6.199297 21 C 4.941080 2.548306 3.663142 6.170619 5.464747 22 C 3.934239 4.625563 6.236001 4.770285 2.452552 23 C 5.091409 5.112155 2.804804 5.214094 6.554168 24 C 4.957893 5.563963 7.076569 5.360068 3.595841 25 C 5.686743 3.495986 4.290465 6.627011 6.184582 26 C 6.194404 6.714466 8.378523 6.636027 4.748973 27 C 5.233978 5.791948 7.081817 5.410636 4.130384 28 C 7.386266 7.832956 9.479924 7.714778 5.997410 29 C 6.598499 7.055423 8.351328 6.685475 5.518910 30 C 7.568435 7.989987 9.476286 7.744372 6.327921 31 C 8.945428 9.309610 10.775917 9.054213 7.741596 32 H 1.093659 2.838212 2.639253 2.157247 2.111439 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771561 39 H 3.774077 3.895029 2.132920 3.656859 4.977993 40 H 5.167466 5.105776 3.433306 5.655370 6.482978 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129774 2.887603 3.960047 6.446130 5.647554 43 H 4.968836 5.511729 7.240145 5.807234 3.512404 44 H 6.537439 4.479823 5.093922 7.346990 7.024442 45 H 6.384032 6.906544 8.651699 6.939505 4.881945 46 H 4.577293 5.181763 6.231809 4.653687 3.718300 47 H 8.327267 8.741148 10.466007 8.688280 6.895609 48 H 7.057959 7.474647 8.593895 7.015679 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866497 0.000000 19 C 1.387567 2.790647 8.032031 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800901 4.352646 6.837761 4.569123 5.043403 22 C 6.691864 7.346469 1.374756 8.042659 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844905 1.474387 9.298041 9.216257 25 C 4.952648 4.418293 7.270848 5.637830 5.159942 26 C 9.160856 9.208747 2.518006 10.530111 10.575911 27 C 8.135041 7.619914 2.489249 9.445293 8.997571 28 C 10.354925 10.202239 3.790253 11.718132 11.583957 29 C 9.456142 8.788646 3.771493 10.750171 10.157292 30 C 10.496200 10.022485 4.287725 11.826987 11.402485 31 C 11.842531 11.241080 5.720094 13.159600 12.612413 32 H 2.750739 3.857304 4.323177 3.978583 4.823993 33 H 4.149829 4.513290 3.628372 5.486151 5.771442 34 H 2.902044 4.139860 4.791175 4.181590 5.135332 35 H 4.588928 3.870988 4.121353 5.613338 5.026833 36 H 3.402005 3.024750 5.370347 4.186846 3.872565 37 H 4.571193 4.651743 4.315641 5.534682 5.600018 38 H 4.050795 2.940722 4.957542 5.114391 4.265024 39 H 3.355168 1.083173 6.667187 3.873757 2.151364 40 H 2.155750 3.873558 8.676210 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721619 4.830639 7.109789 4.414803 5.398656 43 H 7.612518 8.387923 2.218439 8.951154 9.636121 44 H 5.844304 4.979471 7.978425 6.428710 5.631609 45 H 9.289293 9.603522 2.749890 10.658830 10.943139 46 H 7.369382 6.657677 2.675478 8.636584 8.025442 47 H 11.288151 11.233564 4.665551 12.659242 12.613421 48 H 9.790288 8.865466 4.638583 11.031535 10.203239 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116595 8.889543 0.000000 24 C 7.804304 2.546449 9.844817 0.000000 25 C 2.096058 7.722288 5.704813 7.931751 0.000000 26 C 8.866445 3.040589 11.151279 1.406465 9.065479 27 C 7.928718 3.785776 9.802041 1.406135 7.695589 28 C 9.885567 4.426587 12.256477 2.431518 9.867169 29 C 9.051143 4.970838 11.038162 2.431243 8.620521 30 C 9.976751 5.237713 12.213621 2.813532 9.671270 31 C 11.193327 6.646524 13.486261 4.245917 10.733937 32 H 4.986680 4.229908 4.847641 5.704626 6.082912 33 H 3.212807 3.871118 6.152574 4.633057 3.882065 34 H 2.658149 4.642353 5.125875 6.040113 4.151326 35 H 6.441963 4.883770 5.769503 4.927686 6.570756 36 H 6.205533 5.795621 4.359813 6.424047 6.645259 37 H 7.051433 4.633137 5.967353 5.385286 7.643519 38 H 3.709967 5.718067 5.167905 5.629194 3.182080 39 H 4.733814 7.337596 3.378697 7.476985 4.359053 40 H 5.075422 8.535152 2.164661 10.006484 6.379547 41 H 5.829386 9.484965 2.145790 9.896381 5.632469 42 H 1.080850 6.991688 5.196264 8.194217 3.154959 43 H 7.673277 1.079819 9.861364 2.953570 8.536802 44 H 3.140449 8.543301 6.307220 8.497087 1.081039 45 H 9.046898 2.744149 11.396699 2.166607 9.473569 46 H 7.308808 4.047834 8.896044 2.148702 6.968529 47 H 10.748560 5.087279 13.247582 3.414328 10.790006 48 H 9.353597 5.911641 11.188430 3.414062 8.690995 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153851 8.101090 7.535760 8.417275 33 H 5.733636 4.909785 6.823686 6.145392 7.008899 34 H 7.083204 6.476364 8.293750 7.780471 8.610060 35 H 6.262564 4.725537 7.206754 5.914073 7.064967 36 H 7.717624 6.398435 8.780442 7.641864 8.755379 37 H 6.541042 5.591901 7.645929 6.848162 7.787936 38 H 6.965590 5.254139 7.809375 6.323620 7.537069 39 H 8.870155 7.072740 9.756060 8.149009 9.442414 40 H 11.179348 10.263176 12.416467 11.595524 12.615825 41 H 11.280763 9.549391 12.217301 10.632501 11.929671 42 H 9.188337 8.482224 10.289090 9.661914 10.512506 43 H 2.932051 4.329677 4.271319 5.333232 5.317429 44 H 9.627896 8.110060 10.315993 8.910185 9.992696 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271139 0.000000 34 H 9.969284 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483431 4.864426 4.903143 1.774367 38 H 8.700174 4.050710 2.602132 3.472969 3.491864 39 H 10.592179 4.314122 4.552821 4.598602 3.559430 40 H 13.975275 4.506074 6.160859 4.660338 6.484495 41 H 13.077551 5.801478 6.627302 6.136240 5.586590 42 H 11.776149 4.948299 3.598869 2.560377 6.873851 43 H 6.655947 5.164324 4.722176 5.433224 5.936488 44 H 10.955820 7.016599 4.777117 5.203772 7.172627 45 H 4.590951 6.867873 5.948276 7.113281 6.724868 46 H 4.608234 5.582588 4.415866 5.965827 3.871691 47 H 2.679506 8.980834 7.715765 9.136434 8.224865 48 H 2.681522 8.061400 6.627411 8.296552 6.131075 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164187 4.713443 2.454635 0.000000 40 H 4.993426 6.183437 6.090260 4.956631 0.000000 41 H 4.535133 6.302392 4.815642 2.503486 4.302640 42 H 6.467758 7.226498 4.536983 5.388228 4.703643 43 H 6.827654 5.588286 6.718536 8.400804 9.375081 44 H 7.335239 8.394378 3.709959 4.758056 7.205007 45 H 8.026159 6.748380 7.500512 9.376268 11.218925 46 H 5.569755 4.982413 4.337222 6.054034 9.507592 47 H 9.765326 8.558187 8.841838 10.813936 13.319401 48 H 7.888271 7.263605 6.398464 8.119453 11.935399 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531268 7.666842 0.000000 44 H 5.920346 4.170250 9.359238 0.000000 45 H 11.718160 9.246020 2.271325 10.118279 0.000000 46 H 8.531355 7.927004 4.798474 7.359550 4.300287 47 H 13.268178 11.104820 4.721839 11.245036 2.456556 48 H 10.575609 10.055094 6.354238 8.860019 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694284 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564694138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3407 450. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 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 0.000000180 -0.000000780 -0.000000593 2 9 0.000000202 -0.000000817 -0.000000343 3 9 0.000000010 -0.000000101 -0.000000126 4 8 0.000000051 0.000000407 0.000000075 5 7 -0.000000243 -0.000000305 0.000000782 6 7 0.000000142 0.000000032 -0.000000337 7 7 -0.000000094 0.000000019 0.000000764 8 7 -0.000000275 -0.000000606 0.000001411 9 7 -0.000000105 0.000001213 0.000000101 10 6 -0.000000003 -0.000000096 -0.000000003 11 6 0.000000114 -0.000000158 -0.000000473 12 6 -0.000000031 -0.000000520 0.000000318 13 6 -0.000000002 -0.000000069 0.000000020 14 6 0.000000142 0.000000224 -0.000000794 15 6 0.000000154 -0.000000207 -0.000000361 16 6 0.000000095 -0.000000504 0.000000091 17 6 -0.000000077 0.000000323 -0.000000055 18 6 0.000000055 -0.000000121 -0.000000411 19 6 0.000000069 -0.000000478 -0.000000196 20 6 -0.000000064 0.000000307 0.000000010 21 6 -0.000000259 -0.000000576 0.000001046 22 6 0.000000182 -0.000000601 -0.000000501 23 6 0.000000050 -0.000000070 -0.000000104 24 6 0.000000057 0.000000137 -0.000000275 25 6 -0.000000317 -0.000000186 0.000001499 26 6 0.000000109 0.000000000 -0.000000330 27 6 -0.000000004 0.000000579 -0.000000156 28 6 0.000000009 0.000000282 -0.000000293 29 6 0.000000009 0.000000840 0.000000037 30 6 0.000000003 0.000000714 -0.000000115 31 6 -0.000000270 0.000000907 0.000000106 32 1 0.000000137 -0.000000456 -0.000000560 33 1 -0.000000042 -0.000000389 0.000000366 34 1 -0.000000033 -0.000000791 0.000000254 35 1 0.000000107 0.000000555 -0.000000660 36 1 0.000000152 0.000000309 -0.000000810 37 1 0.000000237 0.000000176 -0.000001096 38 1 -0.000000115 0.000000418 0.000000466 39 1 -0.000000096 0.000000590 0.000000137 40 1 0.000000141 -0.000000788 -0.000000248 41 1 -0.000000069 0.000000612 0.000000071 42 1 -0.000000112 -0.000000991 0.000000881 43 1 0.000000213 -0.000000821 -0.000000527 44 1 -0.000000389 0.000000144 0.000001601 45 1 0.000000133 -0.000000343 -0.000000431 46 1 -0.000000038 0.000000682 -0.000000087 47 1 0.000000031 0.000000141 -0.000000253 48 1 -0.000000147 0.000001163 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001601 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000047 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -5.00D-12 DEPred=-5.64D-12 R= 8.87D-01 Trust test= 8.87D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.66846374D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 -0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 -0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 0.00000 0.00000 -0.99645 D11 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0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.990531D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801161 2.573658 2 9 0 -3.571802 -1.088439 1.762073 3 9 0 -7.055759 -1.114346 -1.388140 4 8 0 -0.881494 0.248948 -1.298834 5 7 0 -2.097696 2.061156 0.693435 6 7 0 1.545451 -1.031311 0.247027 7 7 0 -1.780923 2.763224 -0.430086 8 7 0 -3.429271 3.811259 0.714039 9 7 0 8.644195 1.043168 -1.642076 10 6 0 -1.567085 -0.226784 -0.158144 11 6 0 -0.895875 -1.588490 0.252265 12 6 0 -1.417773 0.807711 0.993751 13 6 0 -3.056457 -0.467851 -0.479200 14 6 0 -0.813845 -2.555112 -0.943466 15 6 0 0.473757 -1.417742 0.869457 16 6 0 -3.985246 -0.883654 0.479317 17 6 0 -3.549062 -0.283553 -1.777165 18 6 0 2.657254 -1.002423 1.071293 19 6 0 -5.327663 -1.107731 0.209042 20 6 0 -4.888884 -0.495661 -2.100921 21 6 0 -3.082338 2.703237 1.354407 22 6 0 2.414600 -1.387451 2.368531 23 6 0 -5.757333 -0.904310 -1.097016 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610172 3.797928 -0.369591 26 6 0 5.138484 -0.616771 1.258718 27 6 0 4.007950 -0.103772 -0.816672 28 6 0 6.344632 -0.202486 0.711612 29 6 0 5.210089 0.312369 -1.373808 30 6 0 6.390330 0.267277 -0.612926 31 6 0 7.633472 0.695265 -1.181391 32 1 0 -1.542248 -2.027671 1.017388 33 1 0 -0.355614 1.018407 1.134291 34 1 0 -1.835896 0.425649 1.924257 35 1 0 -0.157222 -2.147928 -1.712966 36 1 0 -1.803880 -2.721137 -1.375121 37 1 0 -0.415028 -3.519411 -0.617087 38 1 0 -1.049491 1.210164 -1.366278 39 1 0 -2.849509 0.027242 -2.543516 40 1 0 -6.008118 -1.427825 0.988362 41 1 0 -5.258945 -0.349799 -3.109115 42 1 0 -3.501922 2.336893 2.280678 43 1 0 3.102666 -1.446929 3.198613 44 1 0 -2.616103 4.564915 -1.131393 45 1 0 5.127363 -0.983282 2.279637 46 1 0 3.094403 -0.070058 -1.398076 47 1 0 7.254703 -0.241861 1.300157 48 1 0 5.242823 0.673954 -2.395845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456566 0.000000 3 F 8.782197 4.697070 0.000000 4 O 4.676226 4.288999 6.323614 0.000000 5 N 5.154890 3.637984 6.244930 2.955061 0.000000 6 N 2.575968 5.337125 8.755654 3.149414 4.799495 7 N 6.022561 4.779970 6.616443 2.808074 1.362184 8 N 7.241517 5.012557 6.467778 4.820050 2.199176 9 N 9.388879 12.859338 15.849540 9.564902 11.039889 10 C 3.913957 2.906643 5.694401 1.413340 2.498280 11 C 2.854686 3.112901 6.392176 2.404640 3.867677 12 C 3.742963 2.970782 6.415184 2.419867 1.457261 13 C 5.059761 2.382019 4.151933 2.432296 2.947910 14 C 3.923027 4.132481 6.421451 2.827298 5.063364 15 C 1.768805 4.155929 7.866537 3.052219 4.329675 16 C 5.260092 1.363207 3.601203 3.752051 3.504368 17 C 6.303254 3.629678 3.624705 2.761933 3.702430 18 C 2.554503 6.267832 10.020178 4.439162 5.669025 19 C 6.559974 2.344211 2.353157 4.886992 4.550732 20 C 7.441397 4.124174 2.363510 4.154150 4.704941 21 C 6.039660 3.844812 6.154965 4.231659 1.348581 22 C 1.725638 6.024467 10.191901 5.195344 5.921119 23 C 7.526500 3.603448 1.347137 5.014433 5.039111 24 C 4.000754 7.643276 11.181131 5.223403 6.599258 25 C 7.163518 5.417131 6.703068 4.055500 2.099770 26 C 4.730119 8.737558 12.488114 6.597778 7.736481 27 C 4.997736 8.066730 11.124454 4.925804 6.651785 28 C 6.107512 10.011196 13.594518 7.514159 8.740556 29 C 6.318624 9.429614 12.348553 6.092374 7.793297 30 C 6.798877 10.330666 13.539097 7.304125 8.773322 31 C 8.227313 11.721935 14.801721 8.527464 10.003813 32 H 2.781432 2.357075 6.084368 3.314283 4.139079 33 H 3.353850 3.895739 7.470157 2.605516 2.077627 34 H 3.475206 2.309143 6.371070 3.366069 2.063576 35 H 4.395667 4.985757 6.983095 2.537930 5.222318 36 H 4.792827 3.953888 5.492192 3.110951 5.218772 37 H 3.807223 4.640609 7.104799 3.857835 5.974242 38 H 5.275998 4.629494 6.440426 0.978115 2.462791 39 H 6.519097 4.506057 4.508953 2.339117 3.896137 40 H 6.953437 2.578652 2.616024 5.858762 5.248939 41 H 8.398245 5.207735 2.602850 4.774693 5.501416 42 H 5.941739 3.465073 6.164497 4.902964 2.137105 43 H 2.458085 6.836716 11.150897 6.243121 6.754728 44 H 8.099242 6.422299 7.213215 4.654511 3.141266 45 H 4.460954 8.715183 12.723923 7.101423 7.999132 46 H 4.925316 7.447277 10.203746 3.989909 5.989524 47 H 6.807331 10.869373 14.586894 8.555311 9.650874 48 H 7.140771 9.904137 12.468705 6.236291 8.084009 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633108 10.635347 12.608814 0.000000 10 C 3.240263 3.009954 4.531471 10.396397 0.000000 11 C 2.504106 4.492920 5.982359 10.076065 1.572642 12 C 3.566553 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474082 4.457980 11.854987 1.542537 14 C 3.050496 5.429871 7.079439 10.143481 2.570061 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537542 4.357267 4.733541 12.950511 2.585602 17 C 5.532681 3.771443 4.794572 12.265967 2.559821 18 C 1.384325 6.010961 7.768201 6.884059 4.467457 19 C 6.873644 5.288870 5.296732 14.257132 3.879799 20 C 6.870258 4.803274 5.348273 13.628014 3.857593 21 C 6.048931 2.209456 1.325951 12.216641 3.628887 22 C 2.320136 6.531674 7.994670 7.797483 4.856444 23 C 7.426522 5.450453 5.562048 14.542825 4.347263 24 C 2.461847 6.697408 8.586079 5.409885 5.568066 25 C 6.400857 1.327376 1.358438 11.656273 4.163057 26 C 3.755695 7.883820 9.659738 4.843554 6.864710 27 C 2.838254 6.471488 8.542997 4.846807 5.615140 28 C 4.892334 8.724881 10.565952 3.518451 7.959418 29 C 4.226364 7.468035 9.551957 3.521238 6.906418 30 C 5.089077 8.545909 10.523555 2.596356 7.985699 31 C 6.487330 9.668079 11.648449 1.163970 9.303089 32 H 3.334677 5.010471 6.143775 10.966605 2.150741 33 H 2.933024 2.742840 4.174207 9.418354 2.165306 34 H 4.045904 3.318163 3.932661 11.087487 2.198709 35 H 2.826217 5.329316 7.218627 9.362321 2.845344 36 H 4.087162 5.565234 7.048310 11.108714 2.785481 37 H 3.283415 6.432118 8.037181 10.194962 3.518417 38 H 3.789550 1.955362 4.093503 9.699046 1.947386 39 H 5.312564 3.618571 5.026586 11.573674 2.720136 40 H 7.600210 6.119318 5.845827 15.090238 4.741281 41 H 7.617608 5.381890 5.939580 14.049550 4.727916 42 H 6.399727 3.239110 2.152531 12.829259 4.032850 43 H 3.362963 7.398803 8.745733 7.767973 5.879043 44 H 7.108890 2.106050 2.152872 11.809225 5.000803 45 H 4.118726 8.312841 9.932507 5.643974 7.164544 46 H 2.455529 5.721302 7.879339 5.665598 4.826124 47 H 5.858999 9.678162 11.441967 3.498388 8.941522 48 H 4.854200 7.586980 9.732383 3.503402 7.224505 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176879 3.117254 1.397962 3.856925 4.507790 17 C 3.586203 3.662133 1.400478 3.651910 4.947126 18 C 3.693103 4.459647 5.944433 4.303328 2.231791 19 C 4.457998 4.424017 2.457947 4.878293 5.847113 20 C 4.761920 4.829532 2.447150 4.710306 6.199298 21 C 4.941079 2.548306 3.663139 6.170618 5.464746 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091408 5.112152 2.804804 5.214095 6.554167 24 C 4.957893 5.563964 7.076572 5.360069 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194406 6.714452 8.378519 6.636038 4.748974 27 C 5.233977 5.791969 7.081827 5.410624 4.130383 28 C 7.386267 7.832945 9.479922 7.714787 5.997411 29 C 6.598498 7.055442 8.351338 6.685464 5.518910 30 C 7.568436 7.989991 9.476291 7.744371 6.327921 31 C 8.945428 9.309615 10.775922 9.054211 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839844 4.260676 3.137704 35 H 2.172721 4.201323 3.570771 1.090451 2.756849 36 H 2.180768 4.267716 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236626 2.422259 2.762346 3.796263 3.771563 39 H 3.774079 3.895030 2.132920 3.656862 4.977997 40 H 5.167463 5.105772 3.433306 5.655369 6.482973 41 H 5.645317 5.738287 3.432396 5.414088 7.059278 42 H 5.129773 2.887603 3.960044 6.446129 5.647552 43 H 4.968836 5.511732 7.240145 5.807233 3.512404 44 H 6.537437 4.479822 5.093918 7.346988 7.024444 45 H 6.384036 6.906516 8.651691 6.939525 4.881948 46 H 4.577290 5.181800 6.231826 4.653662 3.718299 47 H 8.327269 8.741129 10.466002 8.688294 6.895609 48 H 7.057957 7.474677 8.593910 7.015661 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669884 6.866501 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800897 4.352642 6.837761 4.569117 5.043397 22 C 6.691858 7.346471 1.374757 8.042653 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941560 7.844912 1.474387 9.298039 9.216263 25 C 4.952644 4.418287 7.270852 5.637824 5.159936 26 C 9.160848 9.208749 2.518006 10.530104 10.575913 27 C 8.135047 7.619927 2.489249 9.445300 8.997584 28 C 10.354918 10.202243 3.790253 11.718127 11.583962 29 C 9.456148 8.788660 3.771493 10.750178 10.157306 30 C 10.496201 10.022494 4.287725 11.826988 11.402494 31 C 11.842532 11.241090 5.720094 13.159602 12.612424 32 H 2.750734 3.857302 4.323177 3.978578 4.823990 33 H 4.149826 4.513290 3.628373 5.486148 5.771442 34 H 2.902039 4.139858 4.791172 4.181585 5.135329 35 H 4.588929 3.870995 4.121354 5.613341 5.026840 36 H 3.402006 3.024750 5.370348 4.186848 3.872567 37 H 4.571190 4.651744 4.315643 5.534679 5.600019 38 H 4.050797 2.940727 4.957545 5.114394 4.265030 39 H 3.355168 1.083172 6.667195 3.873757 2.151364 40 H 2.155750 3.873558 8.676204 1.082967 3.415448 41 H 3.845016 2.168451 8.975964 3.404313 1.083824 42 H 3.721615 4.830636 7.109788 4.414797 5.398651 43 H 7.612512 8.387925 2.218439 8.951147 9.636122 44 H 5.844300 4.979465 7.978431 6.428704 5.631602 45 H 9.289280 9.603521 2.749891 10.658819 10.943138 46 H 7.369395 6.657696 2.675478 8.636596 8.025460 47 H 11.288141 11.233565 4.665551 12.659234 12.613423 48 H 9.790299 8.865485 4.638583 11.031546 10.203257 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116588 8.889540 0.000000 24 C 7.804307 2.546450 9.844819 0.000000 25 C 2.096057 7.722292 5.704806 7.931759 0.000000 26 C 8.866426 3.040588 11.151277 1.406466 9.065463 27 C 7.928749 3.785778 9.802050 1.406135 7.695627 28 C 9.885553 4.426587 12.256477 2.431518 9.867159 29 C 9.051174 4.970840 11.038173 2.431243 8.620560 30 C 9.976760 5.237713 12.213627 2.813532 9.671285 31 C 11.193338 6.646524 13.486268 4.245917 10.733955 32 H 4.986677 4.229907 4.847637 5.704626 6.082909 33 H 3.212807 3.871122 6.152572 4.633059 3.882066 34 H 2.658149 4.642351 5.125871 6.040112 4.151326 35 H 6.441963 4.883770 5.769508 4.927687 6.570756 36 H 6.205531 5.795621 4.359815 6.424047 6.645254 37 H 7.051431 4.633137 5.967353 5.385288 7.643518 38 H 3.709968 5.718070 5.167909 5.629198 3.182080 39 H 4.733811 7.337602 3.378697 7.476995 4.359049 40 H 5.075416 8.535143 2.164662 10.006480 6.379542 41 H 5.829381 9.484967 2.145790 9.896390 5.632462 42 H 1.080850 6.991687 5.196257 8.194218 3.154959 43 H 7.673281 1.079819 9.861361 2.953571 8.536810 44 H 3.140449 8.543307 6.307213 8.497097 1.081039 45 H 9.046859 2.744146 11.396693 2.166607 9.473533 46 H 7.308862 4.047837 8.896058 2.148702 6.968593 47 H 10.748533 5.087278 13.247579 3.414328 10.789982 48 H 9.353645 5.911642 11.188445 3.414062 8.691056 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832353 6.153849 8.101091 7.535759 8.417274 33 H 5.733620 4.909809 6.823674 6.145413 7.008903 34 H 7.083188 6.476380 8.293738 7.780486 8.610062 35 H 6.262575 4.725523 7.206762 5.914061 7.064966 36 H 7.717634 6.398424 8.780450 7.641853 8.755378 37 H 6.541059 5.591883 7.645942 6.848146 7.787934 38 H 6.965582 5.254160 7.809370 6.323641 7.537076 39 H 8.870161 7.072757 9.756068 8.149026 9.442427 40 H 11.179339 10.263180 12.416459 11.595528 12.615824 41 H 11.280769 9.549406 12.217309 10.632517 11.929684 42 H 9.188316 8.482252 10.289074 9.661941 10.512512 43 H 2.932049 4.329680 4.271318 5.333235 5.317431 44 H 9.627882 8.110102 10.315985 8.910229 9.992714 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878329 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820532 0.000000 33 H 8.324200 3.271140 0.000000 34 H 9.969286 2.631999 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761369 0.000000 36 H 10.038574 2.504685 4.730625 4.559515 1.776004 37 H 9.102763 2.483430 4.864427 4.903141 1.774367 38 H 8.700181 4.050710 2.602131 3.472969 3.491866 39 H 10.592192 4.314121 4.552822 4.598601 3.559437 40 H 13.975275 4.506068 6.160856 4.660333 6.484497 41 H 13.077565 5.801475 6.627303 6.136238 5.586598 42 H 11.776157 4.948296 3.598870 2.560377 6.873851 43 H 6.655948 5.164322 4.722182 5.433224 5.936487 44 H 10.955842 7.016595 4.777118 5.203771 7.172628 45 H 4.590950 6.867877 5.948244 7.113252 6.724888 46 H 4.608234 5.582585 4.415910 5.965858 3.871662 47 H 2.679506 8.980836 7.715744 9.136414 8.224879 48 H 2.681522 8.061397 6.627443 8.296577 6.131054 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830395 0.000000 39 H 3.164186 4.713446 2.454640 0.000000 40 H 4.993428 6.183433 6.090262 4.956631 0.000000 41 H 4.535135 6.302394 4.815648 2.503486 4.302640 42 H 6.467756 7.226496 4.536984 5.388226 4.703636 43 H 6.827653 5.588284 6.718540 8.400810 9.375071 44 H 7.335234 8.394377 3.709959 4.758050 7.205002 45 H 8.026178 6.748412 7.500495 9.376271 11.218910 46 H 5.569733 4.982378 4.337262 6.054056 9.507602 47 H 9.765339 8.558209 8.841826 10.813942 13.319389 48 H 7.888253 7.263578 6.398495 8.119475 11.935409 41 42 43 44 45 41 H 0.000000 42 H 6.273380 0.000000 43 H 10.531270 7.666844 0.000000 44 H 5.920339 4.170250 9.359249 0.000000 45 H 11.718163 9.245979 2.271318 10.118244 0.000000 46 H 8.531374 7.927052 4.798478 7.359618 4.300288 47 H 13.268184 11.104791 4.721837 11.245014 2.456555 48 H 10.575630 10.055138 6.354242 8.860086 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565101253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3140 1669. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2553 1002. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000254 -0.000000768 -0.000000580 2 9 0.000000060 -0.000000891 -0.000000051 3 9 0.000000069 -0.000000082 -0.000000110 4 8 -0.000000185 0.000000304 0.000000238 5 7 0.000000002 -0.000000512 0.000000770 6 7 -0.000000000 0.000000025 -0.000000395 7 7 -0.000000401 -0.000000029 0.000001275 8 7 -0.000000273 -0.000000349 0.000001299 9 7 -0.000000140 0.000001196 0.000000113 10 6 -0.000000015 -0.000000043 0.000000010 11 6 0.000000139 -0.000000172 -0.000000462 12 6 -0.000000061 -0.000000332 0.000000360 13 6 0.000000038 -0.000000095 -0.000000074 14 6 0.000000169 0.000000295 -0.000000745 15 6 0.000000071 -0.000000290 -0.000000510 16 6 0.000000042 -0.000000407 -0.000000461 17 6 0.000000017 0.000000286 0.000000188 18 6 0.000000143 -0.000000180 -0.000000318 19 6 0.000000106 -0.000000480 -0.000000146 20 6 -0.000000002 0.000000309 0.000000025 21 6 -0.000000070 -0.000000812 0.000000939 22 6 0.000000163 -0.000000569 -0.000000477 23 6 0.000000006 -0.000000108 -0.000000064 24 6 0.000000035 0.000000139 -0.000000280 25 6 -0.000000340 0.000000060 0.000001183 26 6 0.000000086 -0.000000031 -0.000000298 27 6 -0.000000035 0.000000584 -0.000000114 28 6 0.000000070 0.000000253 -0.000000227 29 6 -0.000000108 0.000000863 -0.000000058 30 6 -0.000000041 0.000000677 -0.000000038 31 6 -0.000000044 0.000001001 0.000000007 32 1 0.000000236 -0.000000455 -0.000000623 33 1 -0.000000071 -0.000000406 0.000000383 34 1 0.000000084 -0.000000734 0.000000187 35 1 0.000000111 0.000000532 -0.000000679 36 1 0.000000179 0.000000311 -0.000000794 37 1 0.000000259 0.000000161 -0.000001117 38 1 -0.000000173 0.000000290 0.000000441 39 1 -0.000000079 0.000000630 0.000000110 40 1 0.000000120 -0.000000784 -0.000000263 41 1 -0.000000076 0.000000606 0.000000073 42 1 -0.000000123 -0.000001047 0.000000930 43 1 0.000000186 -0.000000791 -0.000000539 44 1 -0.000000397 0.000000190 0.000001600 45 1 0.000000133 -0.000000371 -0.000000451 46 1 -0.000000058 0.000000705 -0.000000080 47 1 0.000000046 0.000000121 -0.000000274 48 1 -0.000000129 0.000001200 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001600 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000054 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 1.50D-11 DEPred=-6.99D-12 R=-2.15D+00 Trust test=-2.15D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.62533584D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -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 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.106498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801146 2.573671 2 9 0 -3.571814 -1.088432 1.762076 3 9 0 -7.055754 -1.114354 -1.388154 4 8 0 -0.881492 0.248939 -1.298828 5 7 0 -2.097696 2.061158 0.693430 6 7 0 1.545450 -1.031314 0.247033 7 7 0 -1.780919 2.763221 -0.430093 8 7 0 -3.429266 3.811264 0.714024 9 7 0 8.644188 1.043177 -1.642082 10 6 0 -1.567085 -0.226787 -0.158138 11 6 0 -0.895876 -1.588492 0.252277 12 6 0 -1.417775 0.807714 0.993752 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813846 -2.555119 -0.943450 15 6 0 0.473756 -1.417740 0.869467 16 6 0 -3.985251 -0.883653 0.479317 17 6 0 -3.549055 -0.283562 -1.777166 18 6 0 2.657254 -1.002420 1.071297 19 6 0 -5.327666 -1.107731 0.209036 20 6 0 -4.888876 -0.495672 -2.100928 21 6 0 -3.082337 2.703244 1.354397 22 6 0 2.414601 -1.387438 2.368538 23 6 0 -5.757330 -0.904317 -1.097025 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610165 3.797928 -0.369604 26 6 0 5.138493 -0.616821 1.258699 27 6 0 4.007936 -0.103723 -0.816655 28 6 0 6.344640 -0.202533 0.711591 29 6 0 5.210074 0.312421 -1.373792 30 6 0 6.390326 0.267281 -0.612929 31 6 0 7.633466 0.695272 -1.181396 32 1 0 -1.542248 -2.027669 1.017403 33 1 0 -0.355615 1.018409 1.134294 34 1 0 -1.835899 0.425657 1.924259 35 1 0 -0.157224 -2.147937 -1.712953 36 1 0 -1.803881 -2.721147 -1.375103 37 1 0 -0.415026 -3.519415 -0.617068 38 1 0 -1.049491 1.210155 -1.366279 39 1 0 -2.849499 0.027229 -2.543515 40 1 0 -6.008125 -1.427820 0.988354 41 1 0 -5.258932 -0.349815 -3.109123 42 1 0 -3.501924 2.336904 2.280668 43 1 0 3.102667 -1.446904 3.198622 44 1 0 -2.616092 4.564912 -1.131409 45 1 0 5.127382 -0.983375 2.279602 46 1 0 3.094382 -0.069973 -1.398044 47 1 0 7.254719 -0.241947 1.300120 48 1 0 5.242799 0.674044 -2.395817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456580 0.000000 3 F 8.782205 4.697069 0.000000 4 O 4.676222 4.289000 6.323611 0.000000 5 N 5.154887 3.637987 6.244935 2.955060 0.000000 6 N 2.575969 5.337134 8.755652 3.149410 4.799496 7 N 6.022557 4.779973 6.616446 2.808075 1.362184 8 N 7.241515 5.012560 6.467788 4.820050 2.199176 9 N 9.388878 12.859345 15.849530 9.564895 11.039881 10 C 3.913956 2.906645 5.694401 1.413339 2.498281 11 C 2.854687 3.112908 6.392177 2.404639 3.867678 12 C 3.742961 2.970787 6.415187 2.419867 1.457260 13 C 5.059764 2.382019 4.151933 2.432294 2.947912 14 C 3.923029 4.132484 6.421448 2.827298 5.063365 15 C 1.768805 4.155939 7.866538 3.052216 4.329675 16 C 5.260101 1.363208 3.601203 3.752050 3.504372 17 C 6.303254 3.629678 3.624704 2.761930 3.702432 18 C 2.554503 6.267843 10.020178 4.439158 5.669025 19 C 6.559983 2.344210 2.353157 4.886990 4.550737 20 C 7.441399 4.124174 2.363510 4.154146 4.704944 21 C 6.039660 3.844815 6.154972 4.231659 1.348581 22 C 1.725638 6.024480 10.191906 5.195338 5.921117 23 C 7.526507 3.603447 1.347137 5.014430 5.039116 24 C 4.000754 7.643286 11.181128 5.223397 6.599257 25 C 7.163515 5.417134 6.703075 4.055501 2.099770 26 C 4.730119 8.737577 12.488116 6.597781 7.736506 27 C 4.997735 8.066729 11.124443 4.925787 6.651752 28 C 6.107512 10.011213 13.594518 7.514160 8.740575 29 C 6.318623 9.429614 12.348540 6.092359 7.793266 30 C 6.798876 10.330674 13.539090 7.304118 8.773316 31 C 8.227312 11.721942 14.801713 8.527457 10.003806 32 H 2.781434 2.357083 6.084373 3.314283 4.139081 33 H 3.353844 3.895744 7.470159 2.605516 2.077626 34 H 3.475207 2.309149 6.371075 3.366068 2.063576 35 H 4.395668 4.985760 6.983088 2.537928 5.222317 36 H 4.792828 3.953888 5.492188 3.110953 5.218774 37 H 3.807225 4.640615 7.104799 3.857834 5.974243 38 H 5.275995 4.629494 6.440420 0.978115 2.462791 39 H 6.519094 4.506057 4.508953 2.339113 3.896138 40 H 6.953450 2.578651 2.616023 5.858761 5.248944 41 H 8.398246 5.207735 2.602850 4.774688 5.501419 42 H 5.941740 3.465075 6.164506 4.902963 2.137105 43 H 2.458085 6.836729 11.150902 6.243114 6.754721 44 H 8.099237 6.422302 7.213222 4.654512 3.141266 45 H 4.460954 8.715209 12.723930 7.101432 7.999179 46 H 4.925315 7.447267 10.203730 3.989878 5.989462 47 H 6.807331 10.869396 14.586897 8.555317 9.650908 48 H 7.140769 9.904130 12.468687 6.236268 8.083958 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635333 12.608800 0.000000 10 C 3.240263 3.009956 4.531472 10.396394 0.000000 11 C 2.504106 4.492921 5.982361 10.076065 1.572642 12 C 3.566555 2.446062 3.625695 10.404142 1.555421 13 C 4.692807 3.474084 4.457985 11.854982 1.542537 14 C 3.050493 5.429872 7.079441 10.143482 2.570062 15 C 1.298182 4.924718 6.526885 8.894939 2.576698 16 C 5.537545 4.357270 4.733545 12.950511 2.585603 17 C 5.532675 3.771446 4.794578 12.265955 2.559820 18 C 1.384325 6.010957 7.768200 6.884059 4.467456 19 C 6.873646 5.288873 5.296739 14.257130 3.879800 20 C 6.870253 4.803277 5.348281 13.628001 3.857593 21 C 6.048933 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531669 7.994668 7.797481 4.856442 23 C 7.426520 5.450457 5.562057 14.542817 4.347264 24 C 2.461847 6.697403 8.586076 5.409885 5.568064 25 C 6.400856 1.327376 1.358438 11.656257 4.163059 26 C 3.755693 7.883842 9.659768 4.843554 6.864717 27 C 2.838256 6.471448 8.542955 4.846807 5.615128 28 C 4.892332 8.724898 10.565975 3.518451 7.959423 29 C 4.226366 7.467997 9.551915 3.521238 6.906407 30 C 5.089077 8.545899 10.523546 2.596356 7.985696 31 C 6.487330 9.668067 11.648437 1.163970 9.303086 32 H 3.334677 5.010473 6.143779 10.966605 2.150742 33 H 2.933026 2.742839 4.174207 9.418351 2.165306 34 H 4.045908 3.318163 3.932662 11.087486 2.198709 35 H 2.826215 5.329314 7.218626 9.362322 2.845343 36 H 4.087160 5.565238 7.048314 11.108715 2.785482 37 H 3.283410 6.432118 8.037183 10.194962 3.518417 38 H 3.789548 1.955363 4.093502 9.699039 1.947386 39 H 5.312555 3.618573 5.026591 11.573658 2.720135 40 H 7.600215 6.119321 5.845834 15.090238 4.741282 41 H 7.617600 5.381893 5.939588 14.049533 4.727915 42 H 6.399730 3.239110 2.152532 12.829253 4.032850 43 H 3.362963 7.398793 8.745726 7.767971 5.879040 44 H 7.108887 2.106050 2.152872 11.809205 5.000805 45 H 4.118722 8.312884 9.932564 5.643975 7.164558 46 H 2.455534 5.721231 7.879266 5.665598 4.826100 47 H 5.858997 9.678193 11.442010 3.498388 8.941532 48 H 4.854203 7.586919 9.732316 3.503401 7.224488 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176882 3.117258 1.397962 3.856925 4.507794 17 C 3.586202 3.662134 1.400478 3.651907 4.947124 18 C 3.693102 4.459648 5.944433 4.303326 2.231790 19 C 4.458000 4.424020 2.457947 4.878292 5.847117 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941081 2.548306 3.663142 6.170619 5.464747 22 C 3.934240 4.625563 6.236001 4.770285 2.452552 23 C 5.091409 5.112155 2.804804 5.214093 6.554168 24 C 4.957893 5.563965 7.076570 5.360066 3.595841 25 C 5.686743 3.495986 4.290465 6.627011 6.184582 26 C 6.194404 6.714473 8.378524 6.636023 4.748973 27 C 5.233978 5.791946 7.081816 5.410638 4.130384 28 C 7.386265 7.832962 9.479925 7.714774 5.997410 29 C 6.598500 7.055421 8.351327 6.685476 5.518911 30 C 7.568435 7.989990 9.476286 7.744371 6.327921 31 C 8.945428 9.309613 10.775917 9.054211 7.741596 32 H 1.093659 2.838212 2.639254 2.157247 2.111439 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781359 1.089329 2.839847 4.260678 3.137707 35 H 2.172721 4.201323 3.570767 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796262 3.771561 39 H 3.774077 3.895029 2.132920 3.656858 4.977992 40 H 5.167467 5.105776 3.433306 5.655369 6.482979 41 H 5.645316 5.738288 3.432396 5.414083 7.059274 42 H 5.129774 2.887603 3.960047 6.446129 5.647554 43 H 4.968837 5.511728 7.240145 5.807234 3.512404 44 H 6.537439 4.479823 5.093922 7.346990 7.024442 45 H 6.384030 6.906554 8.651702 6.939498 4.881945 46 H 4.577294 5.181755 6.231806 4.653692 3.718301 47 H 8.327266 8.741156 10.466009 8.688275 6.895608 48 H 7.057960 7.474643 8.593893 7.015683 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669889 6.866496 0.000000 19 C 1.387567 2.790647 8.032032 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800901 4.352646 6.837763 4.569123 5.043403 22 C 6.691865 7.346469 1.374756 8.042661 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941563 7.844905 1.474387 9.298042 9.216256 25 C 4.952648 4.418292 7.270849 5.637830 5.159942 26 C 9.160859 9.208748 2.518006 10.530113 10.575911 27 C 8.135040 7.619911 2.489249 9.445292 8.997569 28 C 10.354927 10.202239 3.790253 11.718134 11.583957 29 C 9.456141 8.788644 3.771493 10.750170 10.157289 30 C 10.496201 10.022484 4.287725 11.826987 11.402483 31 C 11.842532 11.241079 5.720094 13.159600 12.612412 32 H 2.750740 3.857304 4.323177 3.978584 4.823994 33 H 4.149830 4.513290 3.628374 5.486152 5.771442 34 H 2.902045 4.139860 4.791177 4.181591 5.135333 35 H 4.588927 3.870987 4.121352 5.613337 5.026831 36 H 3.402004 3.024749 5.370346 4.186845 3.872564 37 H 4.571193 4.651743 4.315639 5.534682 5.600017 38 H 4.050795 2.940721 4.957542 5.114391 4.265024 39 H 3.355168 1.083173 6.667186 3.873757 2.151364 40 H 2.155750 3.873558 8.676211 1.082967 3.415447 41 H 3.845016 2.168451 8.975957 3.404313 1.083824 42 H 3.721620 4.830639 7.109792 4.414804 5.398657 43 H 7.612519 8.387922 2.218439 8.951155 9.636121 44 H 5.844304 4.979470 7.978426 6.428709 5.631609 45 H 9.289297 9.603523 2.749890 10.658834 10.943140 46 H 7.369380 6.657673 2.675478 8.636582 8.025439 47 H 11.288154 11.233564 4.665551 12.659245 12.613421 48 H 9.790286 8.865463 4.638582 11.031533 10.203236 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116596 8.889543 0.000000 24 C 7.804307 2.546449 9.844817 0.000000 25 C 2.096058 7.722287 5.704813 7.931754 0.000000 26 C 8.866455 3.040589 11.151280 1.406465 9.065489 27 C 7.928714 3.785775 9.802039 1.406135 7.695583 28 C 9.885577 4.426587 12.256478 2.431518 9.867178 29 C 9.051140 4.970838 11.038161 2.431243 8.620516 30 C 9.976754 5.237712 12.213620 2.813532 9.671273 31 C 11.193330 6.646523 13.486260 4.245916 10.733940 32 H 4.986680 4.229908 4.847642 5.704626 6.082912 33 H 3.212807 3.871118 6.152574 4.633060 3.882066 34 H 2.658149 4.642354 5.125876 6.040116 4.151327 35 H 6.441963 4.883770 5.769501 4.927684 6.570755 36 H 6.205533 5.795621 4.359812 6.424045 6.645259 37 H 7.051433 4.633137 5.967353 5.385283 7.643519 38 H 3.709967 5.718067 5.167904 5.629195 3.182080 39 H 4.733814 7.337595 3.378697 7.476983 4.359053 40 H 5.075423 8.535154 2.164661 10.006485 6.379547 41 H 5.829387 9.484964 2.145790 9.896379 5.632468 42 H 1.080850 6.991689 5.196265 8.194220 3.154959 43 H 7.673276 1.079819 9.861365 2.953570 8.536800 44 H 3.140449 8.543300 6.307219 8.497089 1.081039 45 H 9.046914 2.744149 11.396701 2.166607 9.473584 46 H 7.308798 4.047834 8.896041 2.148702 6.968516 47 H 10.748573 5.087279 13.247583 3.414328 10.790020 48 H 9.353589 5.911640 11.188427 3.414062 8.690986 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733644 4.909782 6.823694 6.145390 7.008902 34 H 7.083211 6.476362 8.293757 7.780469 8.610063 35 H 6.262559 4.725539 7.206750 5.914075 7.064966 36 H 7.717620 6.398437 8.780438 7.641865 8.755378 37 H 6.541034 5.591904 7.645922 6.848164 7.787933 38 H 6.965594 5.254135 7.809380 6.323618 7.537070 39 H 8.870155 7.072737 9.756059 8.149006 9.442412 40 H 11.179351 10.263175 12.416470 11.595523 12.615826 41 H 11.280763 9.549388 12.217300 10.632498 11.929669 42 H 9.188347 8.482221 10.289099 9.661911 10.512509 43 H 2.932052 4.329676 4.271319 5.333231 5.317429 44 H 9.627906 8.110054 10.316002 8.910180 9.992699 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271139 0.000000 34 H 9.969286 2.632001 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102763 2.483431 4.864426 4.903143 1.774367 38 H 8.700175 4.050710 2.602133 3.472969 3.491863 39 H 10.592177 4.314122 4.552820 4.598602 3.559428 40 H 13.975276 4.506075 6.160860 4.660339 6.484494 41 H 13.077548 5.801478 6.627302 6.136241 5.586588 42 H 11.776152 4.948299 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722175 5.433224 5.936489 44 H 10.955823 7.016599 4.777118 5.203772 7.172626 45 H 4.590951 6.867872 5.948288 7.113292 6.724861 46 H 4.608234 5.582589 4.415857 5.965821 3.871698 47 H 2.679506 8.980834 7.715775 9.136443 8.224859 48 H 2.681522 8.061401 6.627406 8.296548 6.131079 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830393 0.000000 39 H 3.164186 4.713443 2.454634 0.000000 40 H 4.993425 6.183437 6.090259 4.956631 0.000000 41 H 4.535132 6.302391 4.815641 2.503486 4.302640 42 H 6.467758 7.226498 4.536982 5.388228 4.703644 43 H 6.827654 5.588287 6.718534 8.400803 9.375083 44 H 7.335239 8.394378 3.709959 4.758055 7.205007 45 H 8.026152 6.748368 7.500519 9.376268 11.218928 46 H 5.569760 4.982421 4.337214 6.054030 9.507590 47 H 9.765321 8.558177 8.841844 10.813936 13.319404 48 H 7.888274 7.263610 6.398459 8.119450 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531267 7.666842 0.000000 44 H 5.920345 4.170250 9.359237 0.000000 45 H 11.718160 9.246035 2.271327 10.118294 0.000000 46 H 8.531351 7.926994 4.798473 7.359536 4.300287 47 H 13.268177 11.104833 4.721839 11.245050 2.456556 48 H 10.575606 10.055088 6.354237 8.860008 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694284 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564587254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1643 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3092 380. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000161 -0.000000778 -0.000000619 2 9 0.000000199 -0.000000801 -0.000000416 3 9 -0.000000057 -0.000000111 -0.000000147 4 8 0.000000061 0.000000435 0.000000045 5 7 -0.000000350 -0.000000154 0.000000745 6 7 0.000000102 0.000000020 -0.000000328 7 7 -0.000000051 -0.000000029 0.000000718 8 7 -0.000000350 -0.000000637 0.000001517 9 7 -0.000000171 0.000001193 0.000000129 10 6 -0.000000026 -0.000000111 0.000000014 11 6 0.000000121 -0.000000127 -0.000000458 12 6 -0.000000033 -0.000000520 0.000000294 13 6 -0.000000058 -0.000000066 -0.000000013 14 6 0.000000152 0.000000194 -0.000000825 15 6 0.000000183 -0.000000214 -0.000000345 16 6 0.000000177 -0.000000506 0.000000184 17 6 -0.000000049 0.000000323 -0.000000032 18 6 0.000000075 -0.000000100 -0.000000421 19 6 0.000000077 -0.000000486 -0.000000151 20 6 -0.000000047 0.000000316 -0.000000020 21 6 -0.000000215 -0.000000649 0.000001077 22 6 0.000000164 -0.000000625 -0.000000466 23 6 0.000000085 -0.000000055 -0.000000123 24 6 0.000000080 0.000000137 -0.000000263 25 6 -0.000000219 -0.000000261 0.000001487 26 6 0.000000118 0.000000002 -0.000000332 27 6 -0.000000015 0.000000580 -0.000000180 28 6 -0.000000031 0.000000260 -0.000000241 29 6 -0.000000003 0.000000833 0.000000031 30 6 -0.000000054 0.000000709 -0.000000113 31 6 -0.000000117 0.000000953 0.000000037 32 1 0.000000136 -0.000000453 -0.000000550 33 1 -0.000000041 -0.000000393 0.000000368 34 1 -0.000000049 -0.000000804 0.000000257 35 1 0.000000093 0.000000552 -0.000000639 36 1 0.000000153 0.000000306 -0.000000808 37 1 0.000000228 0.000000178 -0.000001095 38 1 -0.000000098 0.000000436 0.000000465 39 1 -0.000000109 0.000000581 0.000000146 40 1 0.000000138 -0.000000791 -0.000000240 41 1 -0.000000078 0.000000611 0.000000071 42 1 -0.000000117 -0.000000956 0.000000855 43 1 0.000000226 -0.000000818 -0.000000524 44 1 -0.000000395 0.000000164 0.000001586 45 1 0.000000135 -0.000000337 -0.000000433 46 1 -0.000000040 0.000000687 -0.000000086 47 1 0.000000052 0.000000138 -0.000000252 48 1 -0.000000143 0.000001173 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001586 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000060 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -3.68D-11 DEPred=-1.11D-11 R= 3.33D+00 Trust test= 3.33D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.10858408D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 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-0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 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 0.000021 0.000004 NO Predicted change in Energy=-7.763732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801155 2.573660 2 9 0 -3.571802 -1.088438 1.762073 3 9 0 -7.055758 -1.114350 -1.388140 4 8 0 -0.881493 0.248947 -1.298834 5 7 0 -2.097698 2.061157 0.693433 6 7 0 1.545451 -1.031311 0.247028 7 7 0 -1.780925 2.763224 -0.430089 8 7 0 -3.429273 3.811259 0.714035 9 7 0 8.644196 1.043166 -1.642076 10 6 0 -1.567085 -0.226783 -0.158144 11 6 0 -0.895875 -1.588489 0.252267 12 6 0 -1.417774 0.807713 0.993750 13 6 0 -3.056457 -0.467851 -0.479200 14 6 0 -0.813845 -2.555113 -0.943464 15 6 0 0.473757 -1.417740 0.869459 16 6 0 -3.985246 -0.883653 0.479317 17 6 0 -3.549061 -0.283555 -1.777165 18 6 0 2.657254 -1.002421 1.071293 19 6 0 -5.327662 -1.107732 0.209043 20 6 0 -4.888883 -0.495664 -2.100922 21 6 0 -3.082339 2.703238 1.354405 22 6 0 2.414600 -1.387447 2.368533 23 6 0 -5.757332 -0.904313 -1.097016 24 6 0 3.950186 -0.573004 0.507601 25 6 0 -2.610174 3.797928 -0.369594 26 6 0 5.138486 -0.616785 1.258714 27 6 0 4.007948 -0.103760 -0.816667 28 6 0 6.344635 -0.202500 0.711608 29 6 0 5.210087 0.312381 -1.373803 30 6 0 6.390331 0.267276 -0.612925 31 6 0 7.633473 0.695264 -1.181391 32 1 0 -1.542248 -2.027669 1.017390 33 1 0 -0.355615 1.018409 1.134291 34 1 0 -1.835896 0.425651 1.924256 35 1 0 -0.157221 -2.147929 -1.712964 36 1 0 -1.803879 -2.721138 -1.375119 37 1 0 -0.415028 -3.519411 -0.617084 38 1 0 -1.049491 1.210164 -1.366279 39 1 0 -2.849508 0.027240 -2.543517 40 1 0 -6.008117 -1.427825 0.988362 41 1 0 -5.258944 -0.349803 -3.109115 42 1 0 -3.501923 2.336894 2.280676 43 1 0 3.102665 -1.446922 3.198616 44 1 0 -2.616105 4.564913 -1.131397 45 1 0 5.127367 -0.983306 2.279629 46 1 0 3.094400 -0.070036 -1.398068 47 1 0 7.254708 -0.241885 1.300149 48 1 0 5.242819 0.673975 -2.395838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456565 0.000000 3 F 8.782196 4.697070 0.000000 4 O 4.676225 4.288998 6.323615 0.000000 5 N 5.154888 3.637983 6.244930 2.955061 0.000000 6 N 2.575968 5.337125 8.755654 3.149414 4.799497 7 N 6.022560 4.779969 6.616442 2.808074 1.362184 8 N 7.241515 5.012556 6.467778 4.820050 2.199176 9 N 9.388879 12.859337 15.849540 9.564902 11.039891 10 C 3.913957 2.906642 5.694401 1.413340 2.498280 11 C 2.854686 3.112901 6.392175 2.404640 3.867677 12 C 3.742962 2.970781 6.415184 2.419867 1.457261 13 C 5.059761 2.382019 4.151933 2.432296 2.947909 14 C 3.923028 4.132480 6.421450 2.827299 5.063364 15 C 1.768805 4.155929 7.866536 3.052219 4.329675 16 C 5.260091 1.363207 3.601203 3.752051 3.504367 17 C 6.303253 3.629678 3.624705 2.761934 3.702430 18 C 2.554503 6.267832 10.020177 4.439162 5.669026 19 C 6.559973 2.344211 2.353157 4.886992 4.550732 20 C 7.441396 4.124174 2.363510 4.154150 4.704941 21 C 6.039658 3.844811 6.154965 4.231659 1.348581 22 C 1.725638 6.024467 10.191901 5.195343 5.921119 23 C 7.526499 3.603448 1.347137 5.014433 5.039111 24 C 4.000754 7.643275 11.181131 5.223403 6.599260 25 C 7.163516 5.417130 6.703068 4.055500 2.099770 26 C 4.730119 8.737559 12.488115 6.597780 7.736490 27 C 4.997736 8.066727 11.124453 4.925802 6.651780 28 C 6.107512 10.011197 13.594519 7.514161 8.740563 29 C 6.318624 9.429612 12.348552 6.092372 7.793292 30 C 6.798877 10.330666 13.539098 7.304125 8.773324 31 C 8.227312 11.721935 14.801722 8.527464 10.003815 32 H 2.781432 2.357074 6.084367 3.314283 4.139079 33 H 3.353848 3.895738 7.470157 2.605516 2.077627 34 H 3.475204 2.309142 6.371070 3.366068 2.063575 35 H 4.395667 4.985756 6.983095 2.537931 5.222318 36 H 4.792827 3.953888 5.492192 3.110952 5.218772 37 H 3.807224 4.640608 7.104798 3.857836 5.974242 38 H 5.275998 4.629493 6.440426 0.978115 2.462791 39 H 6.519097 4.506057 4.508953 2.339118 3.896137 40 H 6.953436 2.578652 2.616024 5.858763 5.248938 41 H 8.398245 5.207735 2.602850 4.774693 5.501416 42 H 5.941737 3.465073 6.164498 4.902965 2.137105 43 H 2.458085 6.836715 11.150897 6.243120 6.754726 44 H 8.099240 6.422297 7.213215 4.654511 3.141266 45 H 4.460954 8.715185 12.723924 7.101426 7.999146 46 H 4.925316 7.447273 10.203744 3.989903 5.989511 47 H 6.807331 10.869376 14.586896 8.555314 9.650886 48 H 7.140770 9.904133 12.468704 6.236287 8.084000 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635349 12.608816 0.000000 10 C 3.240264 3.009954 4.531471 10.396398 0.000000 11 C 2.504106 4.492920 5.982359 10.076065 1.572642 12 C 3.566554 2.446062 3.625694 10.404146 1.555421 13 C 4.692808 3.474081 4.457980 11.854987 1.542537 14 C 3.050495 5.429871 7.079439 10.143481 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537542 4.357266 4.733540 12.950511 2.585602 17 C 5.532681 3.771443 4.794572 12.265968 2.559821 18 C 1.384325 6.010962 7.768202 6.884059 4.467457 19 C 6.873643 5.288869 5.296732 14.257133 3.879799 20 C 6.870258 4.803273 5.348273 13.628014 3.857593 21 C 6.048932 2.209456 1.325951 12.216643 3.628887 22 C 2.320137 6.531674 7.994670 7.797482 4.856443 23 C 7.426522 5.450452 5.562048 14.542825 4.347263 24 C 2.461847 6.697410 8.586081 5.409885 5.568066 25 C 6.400859 1.327376 1.358438 11.656276 4.163057 26 C 3.755695 7.883829 9.659749 4.843554 6.864712 27 C 2.838254 6.471482 8.542990 4.846807 5.615138 28 C 4.892333 8.724890 10.565961 3.518451 7.959420 29 C 4.226365 7.468030 9.551951 3.521238 6.906417 30 C 5.089077 8.545912 10.523558 2.596356 7.985699 31 C 6.487330 9.668081 11.648451 1.163970 9.303089 32 H 3.334677 5.010471 6.143775 10.966605 2.150741 33 H 2.933025 2.742840 4.174207 9.418355 2.165306 34 H 4.045905 3.318163 3.932661 11.087488 2.198709 35 H 2.826216 5.329316 7.218627 9.362321 2.845345 36 H 4.087162 5.565234 7.048310 11.108714 2.785481 37 H 3.283414 6.432118 8.037180 10.194962 3.518417 38 H 3.789551 1.955362 4.093503 9.699047 1.947386 39 H 5.312564 3.618571 5.026587 11.573675 2.720137 40 H 7.600210 6.119317 5.845827 15.090238 4.741281 41 H 7.617608 5.381890 5.939580 14.049551 4.727916 42 H 6.399728 3.239110 2.152531 12.829260 4.032850 43 H 3.362963 7.398802 8.745732 7.767972 5.879042 44 H 7.108891 2.106050 2.152872 11.809229 5.000802 45 H 4.118725 8.312855 9.932524 5.643974 7.164549 46 H 2.455531 5.721288 7.879324 5.665598 4.826119 47 H 5.858999 9.678174 11.441982 3.498388 8.941525 48 H 4.854201 7.586969 9.732371 3.503401 7.224502 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176879 3.117254 1.397962 3.856925 4.507789 17 C 3.586202 3.662133 1.400478 3.651910 4.947126 18 C 3.693103 4.459647 5.944433 4.303327 2.231791 19 C 4.457997 4.424016 2.457947 4.878292 5.847112 20 C 4.761920 4.829532 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663139 6.170618 5.464746 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091407 5.112152 2.804804 5.214095 6.554166 24 C 4.957893 5.563965 7.076572 5.360068 3.595842 25 C 5.686741 3.495985 4.290460 6.627009 6.184583 26 C 6.194406 6.714458 8.378521 6.636034 4.748974 27 C 5.233977 5.791964 7.081826 5.410628 4.130384 28 C 7.386267 7.832951 9.479924 7.714783 5.997411 29 C 6.598499 7.055438 8.351337 6.685467 5.518910 30 C 7.568436 7.989993 9.476291 7.744371 6.327922 31 C 8.945428 9.309616 10.775922 9.054211 7.741596 32 H 1.093659 2.838211 2.639250 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839844 4.260676 3.137704 35 H 2.172721 4.201323 3.570771 1.090451 2.756849 36 H 2.180768 4.267716 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236626 2.422259 2.762346 3.796263 3.771563 39 H 3.774079 3.895030 2.132920 3.656862 4.977997 40 H 5.167462 5.105772 3.433306 5.655368 6.482972 41 H 5.645317 5.738287 3.432396 5.414088 7.059277 42 H 5.129773 2.887603 3.960045 6.446129 5.647552 43 H 4.968836 5.511731 7.240144 5.807233 3.512404 44 H 6.537437 4.479822 5.093917 7.346988 7.024444 45 H 6.384034 6.906527 8.651694 6.939518 4.881947 46 H 4.577291 5.181790 6.231822 4.653670 3.718299 47 H 8.327268 8.741137 10.466005 8.688289 6.895609 48 H 7.057958 7.474670 8.593907 7.015667 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669884 6.866501 0.000000 19 C 1.387567 2.790647 8.032027 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800896 4.352642 6.837762 4.569116 5.043397 22 C 6.691858 7.346471 1.374757 8.042652 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844912 1.474387 9.298039 9.216263 25 C 4.952643 4.418287 7.270854 5.637824 5.159935 26 C 9.160850 9.208751 2.518006 10.530105 10.575914 27 C 8.135045 7.619926 2.489249 9.445298 8.997583 28 C 10.354920 10.202244 3.790253 11.718129 11.583963 29 C 9.456146 8.788659 3.771493 10.750176 10.157305 30 C 10.496201 10.022494 4.287725 11.826988 11.402495 31 C 11.842532 11.241090 5.720094 13.159602 12.612425 32 H 2.750733 3.857302 4.323177 3.978577 4.823990 33 H 4.149826 4.513290 3.628375 5.486148 5.771442 34 H 2.902039 4.139858 4.791173 4.181585 5.135329 35 H 4.588929 3.870994 4.121353 5.613340 5.026840 36 H 3.402005 3.024750 5.370348 4.186848 3.872567 37 H 4.571189 4.651744 4.315642 5.534678 5.600018 38 H 4.050797 2.940727 4.957545 5.114394 4.265030 39 H 3.355168 1.083172 6.667195 3.873757 2.151364 40 H 2.155750 3.873558 8.676203 1.082967 3.415448 41 H 3.845016 2.168451 8.975964 3.404313 1.083824 42 H 3.721615 4.830636 7.109789 4.414797 5.398651 43 H 7.612512 8.387925 2.218439 8.951146 9.636121 44 H 5.844299 4.979464 7.978432 6.428703 5.631602 45 H 9.289283 9.603523 2.749891 10.658821 10.943139 46 H 7.369391 6.657694 2.675478 8.636594 8.025458 47 H 11.288144 11.233567 4.665551 12.659235 12.613425 48 H 9.790297 8.865483 4.638583 11.031544 10.203256 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116588 8.889539 0.000000 24 C 7.804309 2.546450 9.844819 0.000000 25 C 2.096057 7.722292 5.704806 7.931762 0.000000 26 C 8.866435 3.040588 11.151278 1.406466 9.065474 27 C 7.928742 3.785777 9.802049 1.406135 7.695621 28 C 9.885562 4.426587 12.256478 2.431518 9.867169 29 C 9.051169 4.970839 11.038172 2.431243 8.620555 30 C 9.976762 5.237713 12.213627 2.813532 9.671288 31 C 11.193339 6.646524 13.486268 4.245916 10.733958 32 H 4.986677 4.229907 4.847636 5.704626 6.082908 33 H 3.212807 3.871121 6.152572 4.633061 3.882066 34 H 2.658148 4.642351 5.125870 6.040113 4.151326 35 H 6.441964 4.883770 5.769508 4.927686 6.570756 36 H 6.205531 5.795621 4.359814 6.424047 6.645254 37 H 7.051431 4.633138 5.967352 5.385287 7.643517 38 H 3.709968 5.718070 5.167909 5.629199 3.182080 39 H 4.733812 7.337602 3.378697 7.476995 4.359049 40 H 5.075416 8.535142 2.164662 10.006480 6.379541 41 H 5.829381 9.484967 2.145790 9.896390 5.632462 42 H 1.080850 6.991686 5.196257 8.194219 3.154959 43 H 7.673279 1.079819 9.861360 2.953571 8.536809 44 H 3.140449 8.543307 6.307212 8.497099 1.081039 45 H 9.046874 2.744147 11.396695 2.166607 9.473549 46 H 7.308848 4.047836 8.896056 2.148702 6.968577 47 H 10.748545 5.087278 13.247580 3.414328 10.789997 48 H 9.353635 5.911642 11.188443 3.414062 8.691044 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535760 8.417274 33 H 5.733628 4.909804 6.823681 6.145409 7.008905 34 H 7.083194 6.476376 8.293743 7.780483 8.610063 35 H 6.262571 4.725527 7.206759 5.914064 7.064965 36 H 7.717630 6.398427 8.780447 7.641856 8.755378 37 H 6.541053 5.591888 7.645937 6.848151 7.787934 38 H 6.965587 5.254156 7.809375 6.323638 7.537077 39 H 8.870163 7.072756 9.756069 8.149026 9.442427 40 H 11.179340 10.263178 12.416460 11.595527 12.615823 41 H 11.280770 9.549405 12.217310 10.632517 11.929684 42 H 9.188324 8.482246 10.289081 9.661936 10.512514 43 H 2.932050 4.329679 4.271318 5.333235 5.317430 44 H 9.627893 8.110095 10.315995 8.910224 9.992717 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271140 0.000000 34 H 9.969287 2.631999 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761369 0.000000 36 H 10.038573 2.504685 4.730625 4.559515 1.776004 37 H 9.102763 2.483430 4.864427 4.903141 1.774367 38 H 8.700182 4.050710 2.602131 3.472969 3.491866 39 H 10.592193 4.314121 4.552823 4.598602 3.559437 40 H 13.975275 4.506067 6.160855 4.660332 6.484497 41 H 13.077565 5.801475 6.627303 6.136238 5.586598 42 H 11.776158 4.948296 3.598869 2.560377 6.873852 43 H 6.655948 5.164323 4.722181 5.433223 5.936488 44 H 10.955845 7.016595 4.777118 5.203771 7.172628 45 H 4.590950 6.867875 5.948256 7.113262 6.724881 46 H 4.608234 5.582586 4.415898 5.965850 3.871671 47 H 2.679506 8.980835 7.715754 9.136421 8.224873 48 H 2.681522 8.061398 6.627435 8.296571 6.131060 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830395 0.000000 39 H 3.164186 4.713446 2.454641 0.000000 40 H 4.993427 6.183432 6.090262 4.956631 0.000000 41 H 4.535134 6.302393 4.815649 2.503486 4.302640 42 H 6.467756 7.226496 4.536984 5.388227 4.703636 43 H 6.827653 5.588285 6.718539 8.400810 9.375070 44 H 7.335234 8.394377 3.709959 4.758050 7.205001 45 H 8.026171 6.748401 7.500503 9.376273 11.218912 46 H 5.569740 4.982389 4.337252 6.054053 9.507600 47 H 9.765334 8.558200 8.841833 10.813944 13.319391 48 H 7.888258 7.263586 6.398489 8.119473 11.935407 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531270 7.666842 0.000000 44 H 5.920338 4.170250 9.359247 0.000000 45 H 11.718164 9.245993 2.271320 10.118261 0.000000 46 H 8.531372 7.927039 4.798477 7.359602 4.300288 47 H 13.268185 11.104803 4.721837 11.245029 2.456555 48 H 10.575629 10.055128 6.354240 8.860074 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694289 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565774130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3212 2900. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1644 1446. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000248 -0.000000793 -0.000000543 2 9 0.000000041 -0.000000905 0.000000006 3 9 0.000000134 -0.000000070 -0.000000093 4 8 -0.000000200 0.000000256 0.000000223 5 7 0.000000072 -0.000000628 0.000000817 6 7 0.000000071 0.000000038 -0.000000363 7 7 -0.000000427 0.000000045 0.000001236 8 7 -0.000000201 -0.000000362 0.000001221 9 7 -0.000000108 0.000001208 0.000000098 10 6 0.000000040 -0.000000031 0.000000020 11 6 0.000000129 -0.000000182 -0.000000473 12 6 -0.000000038 -0.000000349 0.000000370 13 6 0.000000103 -0.000000087 -0.000000093 14 6 0.000000176 0.000000293 -0.000000743 15 6 0.000000083 -0.000000266 -0.000000535 16 6 -0.000000045 -0.000000430 -0.000000443 17 6 -0.000000029 0.000000293 0.000000121 18 6 0.000000128 -0.000000182 -0.000000328 19 6 0.000000076 -0.000000473 -0.000000191 20 6 -0.000000032 0.000000295 0.000000059 21 6 -0.000000134 -0.000000712 0.000000913 22 6 0.000000182 -0.000000546 -0.000000533 23 6 -0.000000009 -0.000000114 -0.000000066 24 6 0.000000020 0.000000135 -0.000000286 25 6 -0.000000411 0.000000118 0.000001229 26 6 0.000000040 -0.000000032 -0.000000327 27 6 -0.000000039 0.000000571 -0.000000070 28 6 0.000000070 0.000000244 -0.000000203 29 6 -0.000000143 0.000000857 -0.000000057 30 6 -0.000000037 0.000000679 -0.000000044 31 6 -0.000000065 0.000000992 0.000000018 32 1 0.000000233 -0.000000457 -0.000000615 33 1 -0.000000057 -0.000000399 0.000000382 34 1 0.000000082 -0.000000736 0.000000199 35 1 0.000000119 0.000000542 -0.000000688 36 1 0.000000166 0.000000310 -0.000000798 37 1 0.000000261 0.000000155 -0.000001114 38 1 -0.000000189 0.000000293 0.000000458 39 1 -0.000000053 0.000000641 0.000000106 40 1 0.000000129 -0.000000781 -0.000000268 41 1 -0.000000070 0.000000605 0.000000083 42 1 -0.000000126 -0.000001067 0.000000950 43 1 0.000000179 -0.000000793 -0.000000547 44 1 -0.000000393 0.000000163 0.000001621 45 1 0.000000137 -0.000000366 -0.000000447 46 1 -0.000000042 0.000000701 -0.000000077 47 1 0.000000053 0.000000126 -0.000000276 48 1 -0.000000121 0.000001201 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001621 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000066 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 2.27D-11 DEPred=-7.76D-12 R=-2.93D+00 Trust test=-2.93D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.08353143D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 -0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 -0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 -0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 -0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 -0.00001 -0.00001 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78352 D6 -0.70596 -0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D10 -0.99644 0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 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D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 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 0.000024 0.000004 NO Predicted change in Energy=-9.956489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801145 2.573672 2 9 0 -3.571815 -1.088431 1.762076 3 9 0 -7.055754 -1.114354 -1.388155 4 8 0 -0.881492 0.248938 -1.298828 5 7 0 -2.097696 2.061159 0.693429 6 7 0 1.545450 -1.031314 0.247034 7 7 0 -1.780918 2.763221 -0.430094 8 7 0 -3.429267 3.811265 0.714021 9 7 0 8.644187 1.043177 -1.642083 10 6 0 -1.567086 -0.226787 -0.158137 11 6 0 -0.895876 -1.588492 0.252279 12 6 0 -1.417775 0.807714 0.993752 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813846 -2.555119 -0.943448 15 6 0 0.473756 -1.417739 0.869468 16 6 0 -3.985251 -0.883653 0.479317 17 6 0 -3.549055 -0.283563 -1.777166 18 6 0 2.657254 -1.002420 1.071297 19 6 0 -5.327667 -1.107731 0.209036 20 6 0 -4.888875 -0.495673 -2.100928 21 6 0 -3.082337 2.703245 1.354395 22 6 0 2.414602 -1.387436 2.368539 23 6 0 -5.757329 -0.904317 -1.097026 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610165 3.797928 -0.369606 26 6 0 5.138494 -0.616826 1.258697 27 6 0 4.007935 -0.103717 -0.816653 28 6 0 6.344641 -0.202539 0.711589 29 6 0 5.210073 0.312426 -1.373791 30 6 0 6.390326 0.267281 -0.612929 31 6 0 7.633466 0.695272 -1.181397 32 1 0 -1.542248 -2.027669 1.017404 33 1 0 -0.355616 1.018409 1.134294 34 1 0 -1.835899 0.425658 1.924260 35 1 0 -0.157224 -2.147938 -1.712951 36 1 0 -1.803881 -2.721148 -1.375101 37 1 0 -0.415026 -3.519415 -0.617066 38 1 0 -1.049492 1.210154 -1.366279 39 1 0 -2.849498 0.027227 -2.543515 40 1 0 -6.008126 -1.427820 0.988353 41 1 0 -5.258930 -0.349816 -3.109124 42 1 0 -3.501925 2.336905 2.280666 43 1 0 3.102668 -1.446902 3.198622 44 1 0 -2.616092 4.564912 -1.131411 45 1 0 5.127384 -0.983386 2.279598 46 1 0 3.094380 -0.069964 -1.398040 47 1 0 7.254721 -0.241957 1.300116 48 1 0 5.242796 0.674054 -2.395813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456581 0.000000 3 F 8.782206 4.697069 0.000000 4 O 4.676222 4.289001 6.323611 0.000000 5 N 5.154888 3.637987 6.244935 2.955060 0.000000 6 N 2.575969 5.337136 8.755652 3.149410 4.799496 7 N 6.022557 4.779974 6.616447 2.808075 1.362184 8 N 7.241516 5.012560 6.467788 4.820050 2.199176 9 N 9.388878 12.859346 15.849529 9.564895 11.039880 10 C 3.913956 2.906646 5.694401 1.413339 2.498281 11 C 2.854687 3.112909 6.392177 2.404639 3.867678 12 C 3.742961 2.970787 6.415188 2.419867 1.457261 13 C 5.059764 2.382020 4.151933 2.432294 2.947912 14 C 3.923029 4.132485 6.421447 2.827297 5.063365 15 C 1.768805 4.155941 7.866539 3.052216 4.329675 16 C 5.260102 1.363208 3.601203 3.752050 3.504372 17 C 6.303254 3.629678 3.624704 2.761929 3.702432 18 C 2.554503 6.267845 10.020178 4.439157 5.669025 19 C 6.559985 2.344210 2.353157 4.886990 4.550737 20 C 7.441400 4.124174 2.363510 4.154145 4.704944 21 C 6.039660 3.844815 6.154973 4.231658 1.348581 22 C 1.725638 6.024482 10.191907 5.195338 5.921117 23 C 7.526508 3.603447 1.347137 5.014430 5.039116 24 C 4.000754 7.643288 11.181128 5.223397 6.599257 25 C 7.163515 5.417135 6.703075 4.055501 2.099771 26 C 4.730119 8.737579 12.488116 6.597781 7.736509 27 C 4.997735 8.066729 11.124442 4.925785 6.651749 28 C 6.107512 10.011215 13.594518 7.514161 8.740578 29 C 6.318623 9.429614 12.348539 6.092357 7.793262 30 C 6.798876 10.330676 13.539090 7.304118 8.773316 31 C 8.227312 11.721944 14.801712 8.527457 10.003806 32 H 2.781434 2.357084 6.084374 3.314283 4.139081 33 H 3.353844 3.895745 7.470160 2.605516 2.077626 34 H 3.475207 2.309150 6.371076 3.366068 2.063576 35 H 4.395668 4.985760 6.983087 2.537928 5.222317 36 H 4.792828 3.953889 5.492188 3.110953 5.218774 37 H 3.807225 4.640616 7.104799 3.857834 5.974243 38 H 5.275995 4.629494 6.440420 0.978115 2.462790 39 H 6.519093 4.506058 4.508953 2.339112 3.896138 40 H 6.953451 2.578651 2.616023 5.858761 5.248944 41 H 8.398247 5.207735 2.602850 4.774688 5.501420 42 H 5.941741 3.465075 6.164506 4.902963 2.137105 43 H 2.458085 6.836731 11.150903 6.243113 6.754721 44 H 8.099237 6.422302 7.213223 4.654513 3.141267 45 H 4.460954 8.715212 12.723931 7.101433 7.999185 46 H 4.925314 7.447266 10.203728 3.989875 5.989455 47 H 6.807331 10.869398 14.586898 8.555318 9.650913 48 H 7.140769 9.904129 12.468685 6.236266 8.083953 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635332 12.608800 0.000000 10 C 3.240263 3.009956 4.531472 10.396394 0.000000 11 C 2.504106 4.492921 5.982361 10.076065 1.572642 12 C 3.566555 2.446062 3.625695 10.404142 1.555421 13 C 4.692807 3.474085 4.457985 11.854981 1.542537 14 C 3.050493 5.429872 7.079441 10.143481 2.570061 15 C 1.298182 4.924718 6.526885 8.894939 2.576698 16 C 5.537546 4.357270 4.733546 12.950511 2.585604 17 C 5.532675 3.771446 4.794578 12.265954 2.559820 18 C 1.384325 6.010957 7.768201 6.884059 4.467456 19 C 6.873646 5.288873 5.296740 14.257130 3.879800 20 C 6.870252 4.803277 5.348281 13.627999 3.857593 21 C 6.048933 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531668 7.994668 7.797481 4.856442 23 C 7.426520 5.450457 5.562057 14.542816 4.347264 24 C 2.461847 6.697403 8.586077 5.409885 5.568064 25 C 6.400856 1.327376 1.358438 11.656256 4.163060 26 C 3.755693 7.883845 9.659772 4.843554 6.864718 27 C 2.838256 6.471444 8.542951 4.846807 5.615126 28 C 4.892332 8.724900 10.565978 3.518451 7.959424 29 C 4.226366 7.467993 9.551911 3.521238 6.906406 30 C 5.089077 8.545898 10.523546 2.596356 7.985696 31 C 6.487330 9.668066 11.648436 1.163970 9.303086 32 H 3.334677 5.010473 6.143779 10.966605 2.150742 33 H 2.933026 2.742839 4.174207 9.418351 2.165306 34 H 4.045909 3.318163 3.932662 11.087486 2.198709 35 H 2.826214 5.329314 7.218626 9.362322 2.845343 36 H 4.087160 5.565238 7.048314 11.108715 2.785482 37 H 3.283410 6.432118 8.037183 10.194962 3.518417 38 H 3.789548 1.955363 4.093501 9.699039 1.947386 39 H 5.312554 3.618574 5.026591 11.573657 2.720135 40 H 7.600215 6.119322 5.845834 15.090238 4.741282 41 H 7.617600 5.381894 5.939588 14.049531 4.727915 42 H 6.399731 3.239110 2.152532 12.829253 4.032850 43 H 3.362963 7.398792 8.745726 7.767970 5.879040 44 H 7.108887 2.106050 2.152872 11.809203 5.000805 45 H 4.118722 8.312890 9.932571 5.643975 7.164560 46 H 2.455534 5.721223 7.879258 5.665598 4.826097 47 H 5.858997 9.678197 11.442015 3.498388 8.941533 48 H 4.854203 7.586912 9.732309 3.503401 7.224486 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176883 3.117258 1.397962 3.856926 4.507795 17 C 3.586202 3.662134 1.400478 3.651906 4.947124 18 C 3.693102 4.459649 5.944433 4.303325 2.231790 19 C 4.458001 4.424021 2.457947 4.878292 5.847118 20 C 4.761920 4.829534 2.447150 4.710302 6.199296 21 C 4.941081 2.548307 3.663142 6.170619 5.464748 22 C 3.934240 4.625564 6.236001 4.770285 2.452552 23 C 5.091409 5.112155 2.804804 5.214093 6.554169 24 C 4.957893 5.563966 7.076570 5.360066 3.595841 25 C 5.686743 3.495986 4.290465 6.627011 6.184582 26 C 6.194403 6.714476 8.378525 6.636021 4.748972 27 C 5.233978 5.791943 7.081815 5.410639 4.130384 28 C 7.386265 7.832964 9.479926 7.714772 5.997410 29 C 6.598500 7.055419 8.351326 6.685477 5.518911 30 C 7.568435 7.989990 9.476286 7.744370 6.327921 31 C 8.945428 9.309613 10.775917 9.054211 7.741596 32 H 1.093659 2.838213 2.639254 2.157248 2.111439 33 H 2.804597 1.091938 3.479494 4.158978 2.587046 34 H 2.781360 1.089329 2.839847 4.260678 3.137707 35 H 2.172721 4.201323 3.570767 1.090451 2.756849 36 H 2.180768 4.267718 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796261 3.771561 39 H 3.774076 3.895029 2.132920 3.656858 4.977992 40 H 5.167467 5.105777 3.433306 5.655370 6.482980 41 H 5.645316 5.738288 3.432396 5.414083 7.059274 42 H 5.129774 2.887603 3.960047 6.446129 5.647555 43 H 4.968837 5.511728 7.240145 5.807235 3.512405 44 H 6.537439 4.479823 5.093922 7.346990 7.024442 45 H 6.384030 6.906558 8.651703 6.939494 4.881944 46 H 4.577294 5.181750 6.231804 4.653695 3.718301 47 H 8.327266 8.741159 10.466010 8.688272 6.895608 48 H 7.057960 7.474639 8.593891 7.015685 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669890 6.866496 0.000000 19 C 1.387567 2.790647 8.032033 0.000000 20 C 2.761291 1.394608 8.201455 2.429627 0.000000 21 C 3.800901 4.352646 6.837763 4.569123 5.043403 22 C 6.691866 7.346469 1.374756 8.042662 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941564 7.844904 1.474387 9.298042 9.216256 25 C 4.952649 4.418293 7.270849 5.637830 5.159942 26 C 9.160860 9.208747 2.518006 10.530114 10.575911 27 C 8.135039 7.619910 2.489249 9.445292 8.997567 28 C 10.354928 10.202239 3.790253 11.718135 11.583957 29 C 9.456141 8.788642 3.771493 10.750169 10.157288 30 C 10.496202 10.022483 4.287724 11.826987 11.402482 31 C 11.842532 11.241078 5.720094 13.159600 12.612411 32 H 2.750741 3.857304 4.323177 3.978585 4.823994 33 H 4.149830 4.513290 3.628375 5.486152 5.771442 34 H 2.902045 4.139861 4.791177 4.181592 5.135333 35 H 4.588927 3.870986 4.121351 5.613336 5.026831 36 H 3.402004 3.024749 5.370346 4.186845 3.872564 37 H 4.571194 4.651742 4.315639 5.534682 5.600017 38 H 4.050795 2.940721 4.957542 5.114391 4.265023 39 H 3.355168 1.083173 6.667185 3.873757 2.151364 40 H 2.155750 3.873558 8.676212 1.082967 3.415447 41 H 3.845016 2.168451 8.975956 3.404313 1.083824 42 H 3.721620 4.830639 7.109793 4.414804 5.398657 43 H 7.612520 8.387922 2.218439 8.951156 9.636121 44 H 5.844304 4.979471 7.978426 6.428710 5.631609 45 H 9.289299 9.603524 2.749890 10.658835 10.943140 46 H 7.369379 6.657671 2.675478 8.636581 8.025437 47 H 11.288156 11.233565 4.665551 12.659246 12.613422 48 H 9.790285 8.865461 4.638582 11.031531 10.203234 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116596 8.889544 0.000000 24 C 7.804308 2.546449 9.844816 0.000000 25 C 2.096058 7.722287 5.704813 7.931754 0.000000 26 C 8.866459 3.040589 11.151280 1.406465 9.065492 27 C 7.928710 3.785775 9.802038 1.406135 7.695579 28 C 9.885580 4.426587 12.256478 2.431518 9.867181 29 C 9.051137 4.970837 11.038160 2.431243 8.620512 30 C 9.976755 5.237712 12.213620 2.813532 9.671272 31 C 11.193330 6.646523 13.486260 4.245916 10.733939 32 H 4.986681 4.229908 4.847643 5.704626 6.082912 33 H 3.212807 3.871118 6.152575 4.633061 3.882066 34 H 2.658149 4.642354 5.125876 6.040117 4.151327 35 H 6.441962 4.883770 5.769501 4.927684 6.570755 36 H 6.205533 5.795621 4.359811 6.424045 6.645259 37 H 7.051433 4.633137 5.967353 5.385283 7.643519 38 H 3.709966 5.718066 5.167903 5.629195 3.182080 39 H 4.733814 7.337594 3.378697 7.476982 4.359053 40 H 5.075423 8.535155 2.164661 10.006486 6.379548 41 H 5.829387 9.484964 2.145790 9.896379 5.632469 42 H 1.080850 6.991690 5.196265 8.194221 3.154959 43 H 7.673277 1.079819 9.861366 2.953570 8.536800 44 H 3.140449 8.543300 6.307220 8.497089 1.081039 45 H 9.046920 2.744149 11.396702 2.166607 9.473590 46 H 7.308791 4.047833 8.896039 2.148702 6.968508 47 H 10.748579 5.087279 13.247584 3.414328 10.790024 48 H 9.353584 5.911640 11.188426 3.414062 8.690978 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733647 4.909779 6.823696 6.145387 7.008902 34 H 7.083214 6.476360 8.293759 7.780468 8.610063 35 H 6.262557 4.725541 7.206748 5.914076 7.064965 36 H 7.717618 6.398438 8.780437 7.641866 8.755377 37 H 6.541031 5.591906 7.645920 6.848166 7.787933 38 H 6.965596 5.254133 7.809381 6.323616 7.537070 39 H 8.870154 7.072735 9.756059 8.149004 9.442411 40 H 11.179353 10.263175 12.416471 11.595523 12.615826 41 H 11.280762 9.549387 12.217299 10.632496 11.929668 42 H 9.188351 8.482218 10.289103 9.661908 10.512510 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627909 8.110049 10.316005 8.910175 9.992698 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271139 0.000000 34 H 9.969287 2.632001 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761371 0.000000 36 H 10.038574 2.504685 4.730626 4.559517 1.776004 37 H 9.102762 2.483431 4.864426 4.903144 1.774367 38 H 8.700175 4.050710 2.602133 3.472969 3.491863 39 H 10.592175 4.314122 4.552820 4.598602 3.559427 40 H 13.975277 4.506076 6.160861 4.660340 6.484495 41 H 13.077547 5.801479 6.627302 6.136241 5.586587 42 H 11.776153 4.948299 3.598870 2.560377 6.873850 43 H 6.655946 5.164324 4.722174 5.433224 5.936489 44 H 10.955822 7.016599 4.777118 5.203772 7.172626 45 H 4.590951 6.867871 5.948293 7.113296 6.724858 46 H 4.608234 5.582589 4.415851 5.965817 3.871701 47 H 2.679506 8.980833 7.715779 9.136446 8.224857 48 H 2.681522 8.061401 6.627402 8.296545 6.131081 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830393 0.000000 39 H 3.164186 4.713442 2.454633 0.000000 40 H 4.993425 6.183438 6.090259 4.956631 0.000000 41 H 4.535132 6.302391 4.815641 2.503486 4.302640 42 H 6.467757 7.226499 4.536982 5.388228 4.703644 43 H 6.827655 5.588287 6.718534 8.400802 9.375084 44 H 7.335239 8.394378 3.709959 4.758056 7.205007 45 H 8.026149 6.748364 7.500522 9.376268 11.218931 46 H 5.569763 4.982426 4.337209 6.054027 9.507589 47 H 9.765318 8.558174 8.841846 10.813936 13.319406 48 H 7.888277 7.263614 6.398455 8.119447 11.935397 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531267 7.666843 0.000000 44 H 5.920346 4.170250 9.359236 0.000000 45 H 11.718160 9.246043 2.271327 10.118300 0.000000 46 H 8.531349 7.926988 4.798472 7.359527 4.300287 47 H 13.268177 11.104839 4.721839 11.245055 2.456556 48 H 10.575603 10.055083 6.354236 8.860000 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694283 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564124285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1627 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1350 330. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000171 -0.000000765 -0.000000620 2 9 0.000000234 -0.000000793 -0.000000443 3 9 -0.000000082 -0.000000116 -0.000000154 4 8 0.000000080 0.000000474 0.000000050 5 7 -0.000000385 -0.000000126 0.000000717 6 7 0.000000082 0.000000036 -0.000000337 7 7 -0.000000019 -0.000000064 0.000000721 8 7 -0.000000369 -0.000000640 0.000001541 9 7 -0.000000171 0.000001192 0.000000130 10 6 -0.000000048 -0.000000118 -0.000000008 11 6 0.000000105 -0.000000110 -0.000000444 12 6 -0.000000040 -0.000000527 0.000000297 13 6 -0.000000094 -0.000000074 0.000000035 14 6 0.000000142 0.000000193 -0.000000818 15 6 0.000000173 -0.000000235 -0.000000354 16 6 0.000000217 -0.000000489 0.000000148 17 6 -0.000000039 0.000000316 -0.000000007 18 6 0.000000074 -0.000000110 -0.000000410 19 6 0.000000091 -0.000000487 -0.000000143 20 6 -0.000000030 0.000000323 -0.000000029 21 6 -0.000000201 -0.000000656 0.000001097 22 6 0.000000161 -0.000000636 -0.000000454 23 6 0.000000085 -0.000000054 -0.000000114 24 6 0.000000078 0.000000140 -0.000000262 25 6 -0.000000211 -0.000000293 0.000001493 26 6 0.000000130 0.000000001 -0.000000321 27 6 -0.000000008 0.000000580 -0.000000184 28 6 -0.000000013 0.000000265 -0.000000249 29 6 0.000000003 0.000000841 0.000000014 30 6 -0.000000055 0.000000704 -0.000000099 31 6 -0.000000125 0.000000952 0.000000038 32 1 0.000000126 -0.000000448 -0.000000550 33 1 -0.000000053 -0.000000397 0.000000366 34 1 -0.000000052 -0.000000803 0.000000253 35 1 0.000000093 0.000000549 -0.000000639 36 1 0.000000159 0.000000308 -0.000000806 37 1 0.000000229 0.000000180 -0.000001095 38 1 -0.000000081 0.000000440 0.000000449 39 1 -0.000000126 0.000000573 0.000000150 40 1 0.000000134 -0.000000792 -0.000000237 41 1 -0.000000079 0.000000612 0.000000065 42 1 -0.000000114 -0.000000956 0.000000847 43 1 0.000000221 -0.000000819 -0.000000523 44 1 -0.000000392 0.000000170 0.000001576 45 1 0.000000137 -0.000000335 -0.000000438 46 1 -0.000000045 0.000000688 -0.000000092 47 1 0.000000045 0.000000139 -0.000000255 48 1 -0.000000143 0.000001170 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001576 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000073 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 5.46D-12 DEPred=-9.96D-12 R=-5.48D-01 Trust test=-5.48D-01 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.00484685D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67083 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 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2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.767328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801154 2.573661 2 9 0 -3.571800 -1.088437 1.762073 3 9 0 -7.055758 -1.114351 -1.388138 4 8 0 -0.881493 0.248948 -1.298834 5 7 0 -2.097698 2.061157 0.693432 6 7 0 1.545451 -1.031311 0.247028 7 7 0 -1.780925 2.763223 -0.430090 8 7 0 -3.429274 3.811259 0.714034 9 7 0 8.644196 1.043166 -1.642075 10 6 0 -1.567085 -0.226783 -0.158144 11 6 0 -0.895875 -1.588489 0.252267 12 6 0 -1.417774 0.807713 0.993749 13 6 0 -3.056456 -0.467851 -0.479200 14 6 0 -0.813845 -2.555113 -0.943463 15 6 0 0.473757 -1.417739 0.869459 16 6 0 -3.985245 -0.883653 0.479318 17 6 0 -3.549062 -0.283555 -1.777165 18 6 0 2.657254 -1.002421 1.071294 19 6 0 -5.327662 -1.107732 0.209043 20 6 0 -4.888884 -0.495664 -2.100921 21 6 0 -3.082339 2.703238 1.354404 22 6 0 2.414599 -1.387446 2.368533 23 6 0 -5.757332 -0.904313 -1.097015 24 6 0 3.950186 -0.573004 0.507602 25 6 0 -2.610175 3.797927 -0.369596 26 6 0 5.138487 -0.616788 1.258713 27 6 0 4.007947 -0.103756 -0.816666 28 6 0 6.344635 -0.202504 0.711607 29 6 0 5.210087 0.312385 -1.373802 30 6 0 6.390331 0.267276 -0.612925 31 6 0 7.633473 0.695264 -1.181390 32 1 0 -1.542248 -2.027669 1.017390 33 1 0 -0.355615 1.018410 1.134290 34 1 0 -1.835896 0.425652 1.924255 35 1 0 -0.157221 -2.147930 -1.712964 36 1 0 -1.803879 -2.721138 -1.375118 37 1 0 -0.415028 -3.519411 -0.617083 38 1 0 -1.049491 1.210164 -1.366280 39 1 0 -2.849509 0.027239 -2.543517 40 1 0 -6.008116 -1.427825 0.988363 41 1 0 -5.258945 -0.349805 -3.109115 42 1 0 -3.501923 2.336895 2.280675 43 1 0 3.102665 -1.446921 3.198616 44 1 0 -2.616107 4.564913 -1.131399 45 1 0 5.127369 -0.983313 2.279627 46 1 0 3.094399 -0.070030 -1.398066 47 1 0 7.254709 -0.241892 1.300147 48 1 0 5.242819 0.673982 -2.395835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456564 0.000000 3 F 8.782196 4.697070 0.000000 4 O 4.676225 4.288998 6.323615 0.000000 5 N 5.154888 3.637982 6.244930 2.955061 0.000000 6 N 2.575968 5.337124 8.755654 3.149414 4.799497 7 N 6.022560 4.779968 6.616442 2.808074 1.362184 8 N 7.241515 5.012556 6.467777 4.820050 2.199176 9 N 9.388879 12.859336 15.849541 9.564902 11.039891 10 C 3.913957 2.906642 5.694401 1.413340 2.498280 11 C 2.854686 3.112900 6.392175 2.404640 3.867676 12 C 3.742962 2.970780 6.415184 2.419867 1.457260 13 C 5.059761 2.382019 4.151933 2.432296 2.947909 14 C 3.923028 4.132479 6.421450 2.827299 5.063364 15 C 1.768805 4.155927 7.866536 3.052219 4.329675 16 C 5.260091 1.363207 3.601203 3.752051 3.504367 17 C 6.303253 3.629678 3.624705 2.761934 3.702429 18 C 2.554503 6.267830 10.020177 4.439163 5.669027 19 C 6.559972 2.344211 2.353158 4.886992 4.550731 20 C 7.441396 4.124174 2.363510 4.154151 4.704940 21 C 6.039658 3.844811 6.154964 4.231659 1.348581 22 C 1.725638 6.024465 10.191900 5.195343 5.921119 23 C 7.526499 3.603448 1.347137 5.014434 5.039111 24 C 4.000754 7.643274 11.181131 5.223403 6.599260 25 C 7.163516 5.417129 6.703067 4.055500 2.099769 26 C 4.730119 8.737559 12.488115 6.597781 7.736492 27 C 4.997736 8.066726 11.124453 4.925801 6.651778 28 C 6.107512 10.011196 13.594519 7.514161 8.740565 29 C 6.318624 9.429611 12.348552 6.092372 7.793291 30 C 6.798877 10.330665 13.539098 7.304125 8.773324 31 C 8.227312 11.721934 14.801722 8.527464 10.003815 32 H 2.781432 2.357073 6.084366 3.314283 4.139078 33 H 3.353848 3.895737 7.470156 2.605516 2.077627 34 H 3.475204 2.309141 6.371069 3.366069 2.063575 35 H 4.395667 4.985756 6.983095 2.537931 5.222318 36 H 4.792827 3.953888 5.492191 3.110952 5.218771 37 H 3.807224 4.640607 7.104797 3.857836 5.974242 38 H 5.275998 4.629493 6.440427 0.978115 2.462792 39 H 6.519097 4.506057 4.508953 2.339119 3.896137 40 H 6.953435 2.578652 2.616024 5.858763 5.248938 41 H 8.398245 5.207735 2.602850 4.774694 5.501416 42 H 5.941737 3.465073 6.164497 4.902965 2.137105 43 H 2.458085 6.836714 11.150896 6.243120 6.754727 44 H 8.099240 6.422297 7.213214 4.654511 3.141266 45 H 4.460954 8.715185 12.723925 7.101428 7.999150 46 H 4.925316 7.447271 10.203744 3.989901 5.989507 47 H 6.807331 10.869375 14.586896 8.555315 9.650889 48 H 7.140770 9.904132 12.468704 6.236286 8.083997 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635350 12.608817 0.000000 10 C 3.240264 3.009954 4.531470 10.396398 0.000000 11 C 2.504106 4.492919 5.982358 10.076066 1.572642 12 C 3.566554 2.446061 3.625694 10.404146 1.555421 13 C 4.692808 3.474080 4.457979 11.854987 1.542536 14 C 3.050495 5.429871 7.079439 10.143481 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537541 4.357265 4.733539 12.950511 2.585602 17 C 5.532681 3.771442 4.794572 12.265968 2.559821 18 C 1.384325 6.010962 7.768203 6.884059 4.467457 19 C 6.873643 5.288868 5.296731 14.257132 3.879799 20 C 6.870258 4.803273 5.348272 13.628015 3.857593 21 C 6.048932 2.209456 1.325951 12.216643 3.628887 22 C 2.320137 6.531675 7.994670 7.797482 4.856444 23 C 7.426522 5.450452 5.562047 14.542826 4.347263 24 C 2.461847 6.697411 8.586082 5.409885 5.568066 25 C 6.400859 1.327376 1.358438 11.656277 4.163057 26 C 3.755695 7.883832 9.659752 4.843554 6.864713 27 C 2.838255 6.471481 8.542988 4.846807 5.615138 28 C 4.892333 8.724892 10.565964 3.518450 7.959420 29 C 4.226365 7.468029 9.551949 3.521238 6.906416 30 C 5.089077 8.545912 10.523558 2.596356 7.985699 31 C 6.487330 9.668082 11.648452 1.163970 9.303089 32 H 3.334677 5.010470 6.143774 10.966605 2.150741 33 H 2.933026 2.742840 4.174207 9.418355 2.165306 34 H 4.045904 3.318163 3.932661 11.087487 2.198709 35 H 2.826216 5.329316 7.218627 9.362321 2.845345 36 H 4.087162 5.565233 7.048309 11.108714 2.785481 37 H 3.283414 6.432117 8.037180 10.194962 3.518417 38 H 3.789551 1.955362 4.093503 9.699047 1.947386 39 H 5.312565 3.618571 5.026587 11.573676 2.720137 40 H 7.600209 6.119317 5.845826 15.090237 4.741280 41 H 7.617608 5.381890 5.939580 14.049552 4.727916 42 H 6.399728 3.239110 2.152531 12.829260 4.032850 43 H 3.362963 7.398802 8.745732 7.767972 5.879042 44 H 7.108892 2.106050 2.152872 11.809230 5.000802 45 H 4.118725 8.312859 9.932529 5.643974 7.164550 46 H 2.455531 5.721284 7.879319 5.665598 4.826117 47 H 5.858999 9.678178 11.441986 3.498388 8.941526 48 H 4.854202 7.586967 9.732368 3.503401 7.224501 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176878 3.117253 1.397962 3.856924 4.507788 17 C 3.586202 3.662133 1.400478 3.651910 4.947126 18 C 3.693103 4.459648 5.944433 4.303327 2.231791 19 C 4.457996 4.424016 2.457947 4.878292 5.847111 20 C 4.761920 4.829532 2.447150 4.710305 6.199297 21 C 4.941078 2.548306 3.663138 6.170617 5.464746 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091407 5.112152 2.804804 5.214095 6.554166 24 C 4.957893 5.563966 7.076572 5.360068 3.595842 25 C 5.686740 3.495985 4.290460 6.627009 6.184583 26 C 6.194406 6.714460 8.378522 6.636033 4.748974 27 C 5.233978 5.791963 7.081825 5.410629 4.130384 28 C 7.386267 7.832952 9.479924 7.714782 5.997410 29 C 6.598499 7.055437 8.351336 6.685468 5.518910 30 C 7.568436 7.989993 9.476291 7.744371 6.327922 31 C 8.945428 9.309616 10.775923 9.054211 7.741596 32 H 1.093659 2.838211 2.639250 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781357 1.089330 2.839844 4.260676 3.137704 35 H 2.172721 4.201323 3.570771 1.090451 2.756849 36 H 2.180768 4.267716 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236626 2.422259 2.762346 3.796263 3.771563 39 H 3.774079 3.895030 2.132920 3.656862 4.977998 40 H 5.167462 5.105771 3.433306 5.655368 6.482971 41 H 5.645317 5.738287 3.432396 5.414088 7.059277 42 H 5.129772 2.887603 3.960045 6.446129 5.647552 43 H 4.968836 5.511731 7.240144 5.807233 3.512404 44 H 6.537437 4.479822 5.093916 7.346988 7.024444 45 H 6.384034 6.906529 8.651695 6.939516 4.881947 46 H 4.577292 5.181787 6.231821 4.653673 3.718300 47 H 8.327268 8.741139 10.466005 8.688287 6.895609 48 H 7.057958 7.474668 8.593907 7.015669 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669883 6.866502 0.000000 19 C 1.387567 2.790647 8.032027 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800896 4.352642 6.837763 4.569116 5.043397 22 C 6.691857 7.346471 1.374757 8.042652 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941559 7.844913 1.474387 9.298039 9.216264 25 C 4.952642 4.418286 7.270854 5.637823 5.159935 26 C 9.160850 9.208752 2.518006 10.530105 10.575915 27 C 8.135044 7.619926 2.489249 9.445298 8.997583 28 C 10.354919 10.202245 3.790253 11.718128 11.583963 29 C 9.456146 8.788659 3.771493 10.750176 10.157305 30 C 10.496200 10.022495 4.287725 11.826988 11.402495 31 C 11.842532 11.241091 5.720094 13.159602 12.612425 32 H 2.750732 3.857301 4.323177 3.978576 4.823989 33 H 4.149825 4.513290 3.628375 5.486147 5.771442 34 H 2.902038 4.139858 4.791173 4.181584 5.135329 35 H 4.588929 3.870995 4.121353 5.613340 5.026841 36 H 3.402005 3.024750 5.370348 4.186847 3.872567 37 H 4.571189 4.651744 4.315642 5.534678 5.600018 38 H 4.050797 2.940728 4.957546 5.114395 4.265031 39 H 3.355168 1.083172 6.667196 3.873757 2.151364 40 H 2.155750 3.873558 8.676203 1.082967 3.415448 41 H 3.845016 2.168451 8.975964 3.404313 1.083824 42 H 3.721615 4.830636 7.109789 4.414797 5.398651 43 H 7.612511 8.387925 2.218439 8.951145 9.636121 44 H 5.844298 4.979464 7.978433 6.428702 5.631601 45 H 9.289283 9.603524 2.749891 10.658821 10.943140 46 H 7.369390 6.657693 2.675478 8.636593 8.025458 47 H 11.288144 11.233568 4.665551 12.659235 12.613426 48 H 9.790296 8.865483 4.638583 11.031543 10.203256 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116588 8.889539 0.000000 24 C 7.804310 2.546450 9.844819 0.000000 25 C 2.096057 7.722293 5.704805 7.931762 0.000000 26 C 8.866438 3.040588 11.151278 1.406466 9.065477 27 C 7.928741 3.785777 9.802049 1.406135 7.695619 28 C 9.885564 4.426587 12.256479 2.431518 9.867172 29 C 9.051167 4.970839 11.038172 2.431243 8.620553 30 C 9.976762 5.237713 12.213627 2.813532 9.671289 31 C 11.193340 6.646524 13.486268 4.245916 10.733959 32 H 4.986676 4.229907 4.847635 5.704626 6.082908 33 H 3.212806 3.871122 6.152572 4.633061 3.882066 34 H 2.658148 4.642351 5.125870 6.040113 4.151325 35 H 6.441964 4.883770 5.769508 4.927686 6.570756 36 H 6.205530 5.795621 4.359814 6.424047 6.645253 37 H 7.051431 4.633138 5.967351 5.385287 7.643517 38 H 3.709968 5.718070 5.167909 5.629200 3.182080 39 H 4.733812 7.337602 3.378697 7.476996 4.359049 40 H 5.075415 8.535141 2.164662 10.006479 6.379541 41 H 5.829381 9.484967 2.145790 9.896390 5.632461 42 H 1.080850 6.991686 5.196257 8.194219 3.154959 43 H 7.673279 1.079819 9.861360 2.953571 8.536809 44 H 3.140449 8.543308 6.307211 8.497100 1.081039 45 H 9.046878 2.744147 11.396695 2.166607 9.473554 46 H 7.308844 4.047836 8.896055 2.148702 6.968573 47 H 10.748549 5.087278 13.247581 3.414328 10.790001 48 H 9.353632 5.911642 11.188443 3.414062 8.691041 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417274 33 H 5.733630 4.909802 6.823682 6.145407 7.008905 34 H 7.083195 6.476375 8.293744 7.780481 8.610063 35 H 6.262570 4.725529 7.206758 5.914065 7.064966 36 H 7.717630 6.398428 8.780446 7.641857 8.755378 37 H 6.541051 5.591890 7.645936 6.848153 7.787934 38 H 6.965588 5.254155 7.809376 6.323637 7.537077 39 H 8.870164 7.072757 9.756071 8.149026 9.442428 40 H 11.179339 10.263178 12.416460 11.595526 12.615823 41 H 11.280771 9.549406 12.217311 10.632518 11.929685 42 H 9.188326 8.482243 10.289083 9.661934 10.512514 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627896 8.110094 10.315999 8.910222 9.992719 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271140 0.000000 34 H 9.969287 2.631998 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761369 0.000000 36 H 10.038574 2.504685 4.730625 4.559515 1.776004 37 H 9.102763 2.483430 4.864427 4.903140 1.774367 38 H 8.700182 4.050710 2.602131 3.472970 3.491866 39 H 10.592194 4.314121 4.552823 4.598602 3.559438 40 H 13.975275 4.506066 6.160855 4.660331 6.484497 41 H 13.077566 5.801475 6.627303 6.136237 5.586598 42 H 11.776158 4.948296 3.598869 2.560377 6.873852 43 H 6.655947 5.164323 4.722181 5.433223 5.936488 44 H 10.955847 7.016594 4.777118 5.203771 7.172628 45 H 4.590950 6.867875 5.948260 7.113264 6.724879 46 H 4.608234 5.582586 4.415894 5.965847 3.871674 47 H 2.679506 8.980835 7.715756 9.136423 8.224872 48 H 2.681522 8.061399 6.627433 8.296569 6.131062 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830395 0.000000 39 H 3.164186 4.713446 2.454642 0.000000 40 H 4.993427 6.183432 6.090262 4.956631 0.000000 41 H 4.535134 6.302393 4.815649 2.503486 4.302640 42 H 6.467756 7.226496 4.536985 5.388227 4.703635 43 H 6.827653 5.588285 6.718540 8.400811 9.375069 44 H 7.335233 8.394376 3.709958 4.758050 7.205000 45 H 8.026170 6.748398 7.500505 9.376274 11.218911 46 H 5.569742 4.982393 4.337249 6.054054 9.507599 47 H 9.765333 8.558199 8.841834 10.813945 13.319391 48 H 7.888260 7.263589 6.398487 8.119474 11.935406 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531270 7.666842 0.000000 44 H 5.920337 4.170250 9.359248 0.000000 45 H 11.718165 9.245997 2.271321 10.118267 0.000000 46 H 8.531373 7.927035 4.798477 7.359598 4.300288 47 H 13.268186 11.104806 4.721837 11.245034 2.456555 48 H 10.575630 10.055125 6.354240 8.860070 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694290 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566366663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3326 541. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1351 330. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000245 -0.000000811 -0.000000540 2 9 0.000000009 -0.000000916 0.000000034 3 9 0.000000160 -0.000000065 -0.000000086 4 8 -0.000000229 0.000000217 0.000000229 5 7 0.000000104 -0.000000655 0.000000830 6 7 0.000000070 0.000000031 -0.000000359 7 7 -0.000000465 0.000000076 0.000001261 8 7 -0.000000184 -0.000000347 0.000001201 9 7 -0.000000106 0.000001209 0.000000096 10 6 0.000000067 -0.000000022 0.000000031 11 6 0.000000141 -0.000000192 -0.000000475 12 6 -0.000000032 -0.000000334 0.000000376 13 6 0.000000136 -0.000000083 -0.000000120 14 6 0.000000186 0.000000292 -0.000000740 15 6 0.000000089 -0.000000253 -0.000000545 16 6 -0.000000080 -0.000000438 -0.000000436 17 6 -0.000000037 0.000000297 0.000000102 18 6 0.000000132 -0.000000182 -0.000000340 19 6 0.000000071 -0.000000472 -0.000000194 20 6 -0.000000038 0.000000292 0.000000065 21 6 -0.000000141 -0.000000720 0.000000907 22 6 0.000000178 -0.000000536 -0.000000533 23 6 -0.000000023 -0.000000119 -0.000000070 24 6 0.000000026 0.000000134 -0.000000288 25 6 -0.000000414 0.000000148 0.000001202 26 6 0.000000029 -0.000000032 -0.000000330 27 6 -0.000000040 0.000000570 -0.000000065 28 6 0.000000066 0.000000244 -0.000000202 29 6 -0.000000145 0.000000854 -0.000000052 30 6 -0.000000035 0.000000681 -0.000000051 31 6 -0.000000067 0.000000992 0.000000021 32 1 0.000000243 -0.000000455 -0.000000621 33 1 -0.000000051 -0.000000399 0.000000384 34 1 0.000000091 -0.000000735 0.000000193 35 1 0.000000120 0.000000544 -0.000000691 36 1 0.000000162 0.000000310 -0.000000799 37 1 0.000000260 0.000000156 -0.000001116 38 1 -0.000000209 0.000000284 0.000000475 39 1 -0.000000039 0.000000650 0.000000101 40 1 0.000000131 -0.000000780 -0.000000272 41 1 -0.000000068 0.000000604 0.000000087 42 1 -0.000000126 -0.000001072 0.000000955 43 1 0.000000181 -0.000000792 -0.000000544 44 1 -0.000000395 0.000000165 0.000001624 45 1 0.000000136 -0.000000367 -0.000000445 46 1 -0.000000042 0.000000700 -0.000000075 47 1 0.000000056 0.000000126 -0.000000275 48 1 -0.000000120 0.000001200 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001624 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000566 RMS 0.000000081 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -3.77D-11 DEPred=-9.77D-12 R= 3.86D+00 Trust test= 3.86D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-7.27410572D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67083 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 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R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.140140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801145 2.573673 2 9 0 -3.571817 -1.088431 1.762077 3 9 0 -7.055754 -1.114354 -1.388156 4 8 0 -0.881493 0.248937 -1.298827 5 7 0 -2.097695 2.061159 0.693429 6 7 0 1.545450 -1.031314 0.247034 7 7 0 -1.780917 2.763221 -0.430094 8 7 0 -3.429266 3.811265 0.714020 9 7 0 8.644186 1.043179 -1.642084 10 6 0 -1.567086 -0.226788 -0.158136 11 6 0 -0.895876 -1.588492 0.252280 12 6 0 -1.417775 0.807714 0.993753 13 6 0 -3.056456 -0.467856 -0.479197 14 6 0 -0.813846 -2.555120 -0.943447 15 6 0 0.473756 -1.417739 0.869469 16 6 0 -3.985252 -0.883653 0.479317 17 6 0 -3.549054 -0.283564 -1.777166 18 6 0 2.657254 -1.002420 1.071297 19 6 0 -5.327667 -1.107730 0.209035 20 6 0 -4.888874 -0.495673 -2.100929 21 6 0 -3.082337 2.703245 1.354395 22 6 0 2.414602 -1.387437 2.368539 23 6 0 -5.757329 -0.904317 -1.097026 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610164 3.797928 -0.369607 26 6 0 5.138495 -0.616829 1.258695 27 6 0 4.007934 -0.103715 -0.816652 28 6 0 6.344641 -0.202541 0.711588 29 6 0 5.210072 0.312429 -1.373790 30 6 0 6.390325 0.267282 -0.612930 31 6 0 7.633465 0.695273 -1.181397 32 1 0 -1.542248 -2.027669 1.017405 33 1 0 -0.355616 1.018409 1.134294 34 1 0 -1.835900 0.425658 1.924260 35 1 0 -0.157224 -2.147939 -1.712950 36 1 0 -1.803881 -2.721149 -1.375100 37 1 0 -0.415026 -3.519416 -0.617064 38 1 0 -1.049492 1.210153 -1.366279 39 1 0 -2.849497 0.027226 -2.543515 40 1 0 -6.008127 -1.427819 0.988353 41 1 0 -5.258929 -0.349817 -3.109125 42 1 0 -3.501925 2.336905 2.280665 43 1 0 3.102668 -1.446902 3.198623 44 1 0 -2.616090 4.564912 -1.131412 45 1 0 5.127385 -0.983391 2.279596 46 1 0 3.094379 -0.069959 -1.398039 47 1 0 7.254722 -0.241961 1.300114 48 1 0 5.242794 0.674060 -2.395812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456583 0.000000 3 F 8.782207 4.697069 0.000000 4 O 4.676222 4.289001 6.323610 0.000000 5 N 5.154888 3.637988 6.244936 2.955060 0.000000 6 N 2.575969 5.337137 8.755652 3.149409 4.799496 7 N 6.022557 4.779975 6.616447 2.808075 1.362184 8 N 7.241517 5.012561 6.467789 4.820050 2.199176 9 N 9.388878 12.859347 15.849528 9.564894 11.039879 10 C 3.913956 2.906646 5.694401 1.413339 2.498281 11 C 2.854687 3.112910 6.392178 2.404639 3.867678 12 C 3.742962 2.970788 6.415188 2.419867 1.457261 13 C 5.059765 2.382020 4.151933 2.432294 2.947913 14 C 3.923029 4.132486 6.421448 2.827297 5.063365 15 C 1.768805 4.155942 7.866539 3.052215 4.329675 16 C 5.260103 1.363208 3.601203 3.752050 3.504373 17 C 6.303254 3.629678 3.624704 2.761929 3.702432 18 C 2.554503 6.267846 10.020178 4.439157 5.669025 19 C 6.559986 2.344210 2.353157 4.886990 4.550738 20 C 7.441400 4.124174 2.363510 4.154145 4.704945 21 C 6.039661 3.844815 6.154973 4.231658 1.348581 22 C 1.725638 6.024484 10.191907 5.195338 5.921117 23 C 7.526509 3.603447 1.347137 5.014429 5.039117 24 C 4.000754 7.643289 11.181128 5.223396 6.599257 25 C 7.163516 5.417135 6.703076 4.055501 2.099771 26 C 4.730119 8.737581 12.488116 6.597781 7.736510 27 C 4.997735 8.066730 11.124441 4.925784 6.651746 28 C 6.107512 10.011217 13.594518 7.514160 8.740578 29 C 6.318622 9.429614 12.348538 6.092356 7.793260 30 C 6.798876 10.330677 13.539089 7.304117 8.773315 31 C 8.227312 11.721944 14.801711 8.527456 10.003804 32 H 2.781434 2.357086 6.084375 3.314283 4.139082 33 H 3.353845 3.895746 7.470160 2.605516 2.077626 34 H 3.475208 2.309151 6.371077 3.366068 2.063576 35 H 4.395668 4.985761 6.983087 2.537928 5.222316 36 H 4.792828 3.953889 5.492188 3.110953 5.218774 37 H 3.807225 4.640617 7.104799 3.857833 5.974243 38 H 5.275995 4.629494 6.440419 0.978115 2.462790 39 H 6.519093 4.506058 4.508953 2.339112 3.896138 40 H 6.953453 2.578651 2.616023 5.858761 5.248945 41 H 8.398247 5.207735 2.602850 4.774687 5.501420 42 H 5.941743 3.465075 6.164507 4.902963 2.137105 43 H 2.458085 6.836733 11.150904 6.243113 6.754721 44 H 8.099238 6.422303 7.213223 4.654513 3.141267 45 H 4.460954 8.715215 12.723931 7.101433 7.999187 46 H 4.925314 7.447266 10.203727 3.989873 5.989452 47 H 6.807331 10.869400 14.586898 8.555318 9.650914 48 H 7.140769 9.904129 12.468684 6.236264 8.083950 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635330 12.608798 0.000000 10 C 3.240263 3.009956 4.531472 10.396393 0.000000 11 C 2.504106 4.492921 5.982361 10.076065 1.572642 12 C 3.566555 2.446062 3.625695 10.404141 1.555421 13 C 4.692807 3.474085 4.457985 11.854981 1.542537 14 C 3.050493 5.429872 7.079441 10.143482 2.570061 15 C 1.298182 4.924718 6.526886 8.894939 2.576698 16 C 5.537546 4.357271 4.733546 12.950511 2.585604 17 C 5.532674 3.771447 4.794579 12.265953 2.559820 18 C 1.384325 6.010956 7.768200 6.884059 4.467456 19 C 6.873647 5.288874 5.296740 14.257130 3.879800 20 C 6.870252 4.803278 5.348282 13.627998 3.857593 21 C 6.048933 2.209455 1.325951 12.216630 3.628888 22 C 2.320137 6.531668 7.994668 7.797481 4.856442 23 C 7.426520 5.450458 5.562058 14.542815 4.347264 24 C 2.461847 6.697402 8.586076 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656253 4.163060 26 C 3.755693 7.883845 9.659772 4.843554 6.864718 27 C 2.838256 6.471441 8.542948 4.846807 5.615125 28 C 4.892332 8.724900 10.565978 3.518451 7.959424 29 C 4.226366 7.467989 9.551908 3.521238 6.906405 30 C 5.089077 8.545896 10.523544 2.596356 7.985695 31 C 6.487330 9.668064 11.648435 1.163970 9.303085 32 H 3.334677 5.010474 6.143780 10.966605 2.150742 33 H 2.933026 2.742839 4.174207 9.418350 2.165306 34 H 4.045909 3.318163 3.932662 11.087486 2.198709 35 H 2.826214 5.329314 7.218625 9.362322 2.845343 36 H 4.087160 5.565238 7.048314 11.108715 2.785482 37 H 3.283410 6.432118 8.037183 10.194962 3.518417 38 H 3.789548 1.955363 4.093501 9.699038 1.947385 39 H 5.312554 3.618574 5.026591 11.573655 2.720135 40 H 7.600216 6.119323 5.845835 15.090239 4.741282 41 H 7.617599 5.381894 5.939589 14.049529 4.727915 42 H 6.399731 3.239110 2.152532 12.829252 4.032850 43 H 3.362963 7.398792 8.745726 7.767970 5.879040 44 H 7.108886 2.106050 2.152872 11.809200 5.000806 45 H 4.118721 8.312891 9.932574 5.643975 7.164560 46 H 2.455534 5.721218 7.879253 5.665598 4.826096 47 H 5.858997 9.678198 11.442017 3.498388 8.941533 48 H 4.854203 7.586908 9.732304 3.503401 7.224485 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545965 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176884 3.117259 1.397962 3.856926 4.507796 17 C 3.586202 3.662134 1.400478 3.651906 4.947124 18 C 3.693102 4.459649 5.944433 4.303325 2.231790 19 C 4.458001 4.424021 2.457947 4.878292 5.847118 20 C 4.761920 4.829534 2.447150 4.710302 6.199296 21 C 4.941081 2.548307 3.663142 6.170619 5.464748 22 C 3.934240 4.625564 6.236001 4.770284 2.452552 23 C 5.091409 5.112156 2.804804 5.214093 6.554169 24 C 4.957893 5.563965 7.076569 5.360066 3.595841 25 C 5.686743 3.495986 4.290466 6.627011 6.184582 26 C 6.194403 6.714476 8.378525 6.636020 4.748972 27 C 5.233979 5.791942 7.081814 5.410640 4.130384 28 C 7.386265 7.832965 9.479926 7.714772 5.997410 29 C 6.598500 7.055418 8.351325 6.685478 5.518911 30 C 7.568435 7.989989 9.476286 7.744370 6.327921 31 C 8.945428 9.309612 10.775917 9.054211 7.741596 32 H 1.093659 2.838213 2.639254 2.157248 2.111439 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781360 1.089329 2.839847 4.260678 3.137708 35 H 2.172721 4.201323 3.570767 1.090451 2.756849 36 H 2.180768 4.267718 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762342 3.796261 3.771561 39 H 3.774076 3.895029 2.132920 3.656857 4.977991 40 H 5.167468 5.105778 3.433306 5.655370 6.482981 41 H 5.645316 5.738288 3.432396 5.414082 7.059274 42 H 5.129775 2.887603 3.960047 6.446130 5.647555 43 H 4.968837 5.511729 7.240145 5.807234 3.512405 44 H 6.537440 4.479823 5.093923 7.346990 7.024442 45 H 6.384029 6.906560 8.651704 6.939493 4.881944 46 H 4.577294 5.181748 6.231802 4.653697 3.718301 47 H 8.327265 8.741160 10.466011 8.688271 6.895608 48 H 7.057960 7.474637 8.593890 7.015686 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669890 6.866495 0.000000 19 C 1.387567 2.790647 8.032033 0.000000 20 C 2.761291 1.394608 8.201455 2.429627 0.000000 21 C 3.800902 4.352646 6.837763 4.569124 5.043403 22 C 6.691867 7.346468 1.374756 8.042663 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941564 7.844903 1.474387 9.298043 9.216255 25 C 4.952649 4.418293 7.270849 5.637831 5.159943 26 C 9.160861 9.208747 2.518006 10.530115 10.575910 27 C 8.135039 7.619908 2.489249 9.445292 8.997566 28 C 10.354929 10.202238 3.790253 11.718136 11.583956 29 C 9.456140 8.788641 3.771493 10.750169 10.157286 30 C 10.496202 10.022482 4.287724 11.826987 11.402481 31 C 11.842532 11.241077 5.720094 13.159600 12.612410 32 H 2.750742 3.857305 4.323177 3.978586 4.823995 33 H 4.149830 4.513290 3.628375 5.486153 5.771442 34 H 2.902046 4.139861 4.791178 4.181593 5.135333 35 H 4.588927 3.870985 4.121351 5.613336 5.026830 36 H 3.402004 3.024749 5.370346 4.186845 3.872564 37 H 4.571194 4.651742 4.315639 5.534683 5.600017 38 H 4.050794 2.940720 4.957542 5.114390 4.265022 39 H 3.355168 1.083173 6.667184 3.873757 2.151364 40 H 2.155750 3.873558 8.676213 1.082967 3.415447 41 H 3.845016 2.168451 8.975956 3.404313 1.083824 42 H 3.721620 4.830639 7.109793 4.414805 5.398657 43 H 7.612522 8.387922 2.218439 8.951158 9.636121 44 H 5.844305 4.979471 7.978425 6.428710 5.631610 45 H 9.289300 9.603524 2.749890 10.658837 10.943140 46 H 7.369378 6.657670 2.675478 8.636580 8.025435 47 H 11.288157 11.233564 4.665551 12.659247 12.613421 48 H 9.790285 8.865459 4.638582 11.031531 10.203232 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116596 8.889545 0.000000 24 C 7.804308 2.546449 9.844816 0.000000 25 C 2.096058 7.722287 5.704814 7.931753 0.000000 26 C 8.866461 3.040589 11.151280 1.406465 9.065493 27 C 7.928708 3.785775 9.802038 1.406135 7.695576 28 C 9.885581 4.426587 12.256478 2.431518 9.867181 29 C 9.051134 4.970837 11.038159 2.431243 8.620509 30 C 9.976754 5.237712 12.213619 2.813531 9.671270 31 C 11.193329 6.646523 13.486259 4.245916 10.733937 32 H 4.986681 4.229908 4.847644 5.704626 6.082913 33 H 3.212807 3.871118 6.152575 4.633060 3.882066 34 H 2.658149 4.642355 5.125877 6.040117 4.151327 35 H 6.441962 4.883770 5.769500 4.927684 6.570755 36 H 6.205533 5.795621 4.359811 6.424045 6.645259 37 H 7.051433 4.633137 5.967354 5.385283 7.643519 38 H 3.709966 5.718066 5.167903 5.629195 3.182080 39 H 4.733814 7.337594 3.378697 7.476981 4.359054 40 H 5.075424 8.535157 2.164661 10.006487 6.379548 41 H 5.829387 9.484964 2.145790 9.896378 5.632469 42 H 1.080850 6.991691 5.196265 8.194221 3.154959 43 H 7.673277 1.079819 9.861366 2.953570 8.536800 44 H 3.140449 8.543300 6.307221 8.497087 1.081039 45 H 9.046923 2.744149 11.396703 2.166607 9.473592 46 H 7.308787 4.047833 8.896038 2.148702 6.968503 47 H 10.748580 5.087279 13.247584 3.414328 10.790025 48 H 9.353580 5.911640 11.188424 3.414062 8.690973 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417274 33 H 5.733648 4.909778 6.823697 6.145386 7.008901 34 H 7.083215 6.476359 8.293760 7.780467 8.610063 35 H 6.262556 4.725542 7.206747 5.914077 7.064965 36 H 7.717617 6.398439 8.780436 7.641867 8.755377 37 H 6.541030 5.591907 7.645919 6.848167 7.787933 38 H 6.965596 5.254131 7.809381 6.323614 7.537069 39 H 8.870153 7.072733 9.756057 8.149002 9.442409 40 H 11.179354 10.263175 12.416472 11.595523 12.615826 41 H 11.280761 9.549385 12.217298 10.632494 11.929666 42 H 9.188353 8.482216 10.289104 9.661906 10.512509 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627909 8.110046 10.316005 8.910171 9.992695 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271139 0.000000 34 H 9.969286 2.632002 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761371 0.000000 36 H 10.038574 2.504685 4.730626 4.559517 1.776004 37 H 9.102762 2.483431 4.864426 4.903144 1.774367 38 H 8.700174 4.050710 2.602133 3.472969 3.491862 39 H 10.592174 4.314122 4.552820 4.598602 3.559426 40 H 13.975277 4.506078 6.160861 4.660341 6.484495 41 H 13.077545 5.801479 6.627302 6.136241 5.586586 42 H 11.776152 4.948300 3.598870 2.560377 6.873850 43 H 6.655945 5.164324 4.722175 5.433225 5.936489 44 H 10.955819 7.016600 4.777118 5.203772 7.172626 45 H 4.590951 6.867871 5.948295 7.113298 6.724856 46 H 4.608234 5.582589 4.415848 5.965815 3.871703 47 H 2.679506 8.980833 7.715780 9.136448 8.224856 48 H 2.681522 8.061401 6.627399 8.296543 6.131082 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830393 0.000000 39 H 3.164186 4.713442 2.454632 0.000000 40 H 4.993425 6.183439 6.090258 4.956631 0.000000 41 H 4.535132 6.302390 4.815640 2.503486 4.302640 42 H 6.467757 7.226499 4.536982 5.388227 4.703644 43 H 6.827654 5.588287 6.718534 8.400801 9.375086 44 H 7.335240 8.394378 3.709959 4.758056 7.205008 45 H 8.026148 6.748361 7.500523 9.376267 11.218932 46 H 5.569765 4.982428 4.337206 6.054025 9.507589 47 H 9.765318 8.558172 8.841846 10.813935 13.319407 48 H 7.888278 7.263615 6.398453 8.119445 11.935396 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531267 7.666844 0.000000 44 H 5.920347 4.170250 9.359236 0.000000 45 H 11.718159 9.246046 2.271328 10.118302 0.000000 46 H 8.531347 7.926985 4.798472 7.359522 4.300287 47 H 13.268176 11.104841 4.721840 11.245055 2.456556 48 H 10.575601 10.055079 6.354236 8.859994 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694283 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563725155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 984. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2320 1698. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3163 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000171 -0.000000747 -0.000000618 2 9 0.000000267 -0.000000782 -0.000000476 3 9 -0.000000097 -0.000000120 -0.000000158 4 8 0.000000113 0.000000514 0.000000042 5 7 -0.000000409 -0.000000106 0.000000690 6 7 0.000000089 0.000000050 -0.000000340 7 7 0.000000017 -0.000000087 0.000000698 8 7 -0.000000384 -0.000000652 0.000001560 9 7 -0.000000167 0.000001193 0.000000129 10 6 -0.000000063 -0.000000125 -0.000000028 11 6 0.000000096 -0.000000101 -0.000000438 12 6 -0.000000048 -0.000000544 0.000000297 13 6 -0.000000122 -0.000000080 0.000000075 14 6 0.000000132 0.000000192 -0.000000819 15 6 0.000000169 -0.000000251 -0.000000345 16 6 0.000000242 -0.000000487 0.000000156 17 6 -0.000000039 0.000000313 -0.000000008 18 6 0.000000073 -0.000000108 -0.000000405 19 6 0.000000097 -0.000000487 -0.000000145 20 6 -0.000000025 0.000000326 -0.000000034 21 6 -0.000000203 -0.000000640 0.000001113 22 6 0.000000165 -0.000000647 -0.000000458 23 6 0.000000089 -0.000000051 -0.000000110 24 6 0.000000073 0.000000141 -0.000000262 25 6 -0.000000203 -0.000000329 0.000001515 26 6 0.000000132 0.000000000 -0.000000316 27 6 -0.000000007 0.000000579 -0.000000184 28 6 -0.000000005 0.000000267 -0.000000250 29 6 0.000000002 0.000000843 0.000000009 30 6 -0.000000056 0.000000702 -0.000000095 31 6 -0.000000131 0.000000950 0.000000039 32 1 0.000000109 -0.000000448 -0.000000543 33 1 -0.000000055 -0.000000398 0.000000364 34 1 -0.000000062 -0.000000808 0.000000261 35 1 0.000000093 0.000000548 -0.000000636 36 1 0.000000161 0.000000308 -0.000000806 37 1 0.000000229 0.000000181 -0.000001092 38 1 -0.000000063 0.000000450 0.000000433 39 1 -0.000000138 0.000000565 0.000000154 40 1 0.000000133 -0.000000792 -0.000000235 41 1 -0.000000080 0.000000613 0.000000061 42 1 -0.000000114 -0.000000954 0.000000843 43 1 0.000000219 -0.000000821 -0.000000524 44 1 -0.000000391 0.000000167 0.000001575 45 1 0.000000138 -0.000000333 -0.000000441 46 1 -0.000000045 0.000000688 -0.000000093 47 1 0.000000043 0.000000140 -0.000000255 48 1 -0.000000143 0.000001169 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001575 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000620 RMS 0.000000088 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 2.41D-11 DEPred=-1.14D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-8.63082318D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67083 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92919 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 0.00000 0.00000 0.00001 0.00001 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 0.00000 0.00000 -0.99644 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0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.249651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801154 2.573660 2 9 0 -3.571799 -1.088437 1.762073 3 9 0 -7.055759 -1.114351 -1.388137 4 8 0 -0.881493 0.248948 -1.298835 5 7 0 -2.097698 2.061157 0.693432 6 7 0 1.545451 -1.031310 0.247028 7 7 0 -1.780926 2.763223 -0.430091 8 7 0 -3.429274 3.811258 0.714034 9 7 0 8.644197 1.043166 -1.642074 10 6 0 -1.567085 -0.226783 -0.158145 11 6 0 -0.895875 -1.588489 0.252266 12 6 0 -1.417774 0.807713 0.993749 13 6 0 -3.056456 -0.467851 -0.479201 14 6 0 -0.813845 -2.555113 -0.943464 15 6 0 0.473757 -1.417739 0.869458 16 6 0 -3.985245 -0.883653 0.479318 17 6 0 -3.549062 -0.283555 -1.777165 18 6 0 2.657254 -1.002421 1.071293 19 6 0 -5.327661 -1.107732 0.209044 20 6 0 -4.888884 -0.495664 -2.100921 21 6 0 -3.082339 2.703238 1.354404 22 6 0 2.414599 -1.387446 2.368533 23 6 0 -5.757332 -0.904313 -1.097014 24 6 0 3.950186 -0.573004 0.507602 25 6 0 -2.610176 3.797927 -0.369596 26 6 0 5.138487 -0.616789 1.258713 27 6 0 4.007948 -0.103756 -0.816666 28 6 0 6.344636 -0.202504 0.711608 29 6 0 5.210087 0.312385 -1.373801 30 6 0 6.390332 0.267276 -0.612924 31 6 0 7.633474 0.695264 -1.181389 32 1 0 -1.542248 -2.027668 1.017390 33 1 0 -0.355614 1.018410 1.134289 34 1 0 -1.835896 0.425652 1.924255 35 1 0 -0.157221 -2.147930 -1.712964 36 1 0 -1.803879 -2.721137 -1.375119 37 1 0 -0.415028 -3.519411 -0.617083 38 1 0 -1.049490 1.210165 -1.366281 39 1 0 -2.849510 0.027239 -2.543518 40 1 0 -6.008115 -1.427825 0.988365 41 1 0 -5.258946 -0.349805 -3.109114 42 1 0 -3.501923 2.336895 2.280675 43 1 0 3.102665 -1.446922 3.198616 44 1 0 -2.616108 4.564912 -1.131400 45 1 0 5.127368 -0.983313 2.279627 46 1 0 3.094399 -0.070030 -1.398065 47 1 0 7.254709 -0.241892 1.300148 48 1 0 5.242819 0.673982 -2.395834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456562 0.000000 3 F 8.782195 4.697070 0.000000 4 O 4.676225 4.288998 6.323616 0.000000 5 N 5.154888 3.637981 6.244929 2.955061 0.000000 6 N 2.575968 5.337122 8.755654 3.149415 4.799497 7 N 6.022560 4.779968 6.616441 2.808074 1.362184 8 N 7.241515 5.012555 6.467776 4.820050 2.199176 9 N 9.388879 12.859335 15.849541 9.564903 11.039891 10 C 3.913957 2.906641 5.694401 1.413340 2.498280 11 C 2.854686 3.112899 6.392175 2.404640 3.867676 12 C 3.742962 2.970780 6.415184 2.419867 1.457260 13 C 5.059760 2.382019 4.151933 2.432296 2.947909 14 C 3.923028 4.132479 6.421450 2.827299 5.063364 15 C 1.768805 4.155926 7.866535 3.052219 4.329675 16 C 5.260090 1.363207 3.601203 3.752051 3.504366 17 C 6.303253 3.629678 3.624705 2.761935 3.702429 18 C 2.554503 6.267829 10.020177 4.439163 5.669027 19 C 6.559971 2.344211 2.353158 4.886992 4.550731 20 C 7.441395 4.124174 2.363510 4.154151 4.704940 21 C 6.039658 3.844810 6.154963 4.231659 1.348581 22 C 1.725638 6.024464 10.191900 5.195344 5.921120 23 C 7.526498 3.603448 1.347137 5.014434 5.039110 24 C 4.000754 7.643273 11.181131 5.223403 6.599261 25 C 7.163517 5.417128 6.703066 4.055500 2.099769 26 C 4.730119 8.737557 12.488115 6.597781 7.736492 27 C 4.997736 8.066725 11.124454 4.925801 6.651778 28 C 6.107512 10.011195 13.594519 7.514162 8.740566 29 C 6.318624 9.429610 12.348553 6.092372 7.793291 30 C 6.798877 10.330664 13.539098 7.304125 8.773325 31 C 8.227312 11.721932 14.801723 8.527465 10.003816 32 H 2.781432 2.357071 6.084365 3.314283 4.139078 33 H 3.353849 3.895736 7.470156 2.605516 2.077627 34 H 3.475203 2.309140 6.371068 3.366069 2.063575 35 H 4.395667 4.985755 6.983096 2.537932 5.222318 36 H 4.792827 3.953887 5.492191 3.110952 5.218771 37 H 3.807224 4.640606 7.104797 3.857836 5.974242 38 H 5.275998 4.629493 6.440428 0.978115 2.462792 39 H 6.519097 4.506057 4.508953 2.339120 3.896137 40 H 6.953433 2.578652 2.616024 5.858763 5.248937 41 H 8.398245 5.207735 2.602850 4.774695 5.501416 42 H 5.941736 3.465072 6.164497 4.902965 2.137105 43 H 2.458085 6.836712 11.150895 6.243120 6.754727 44 H 8.099240 6.422296 7.213213 4.654511 3.141265 45 H 4.460954 8.715184 12.723924 7.101428 7.999150 46 H 4.925316 7.447270 10.203745 3.989902 5.989507 47 H 6.807331 10.869374 14.586896 8.555315 9.650889 48 H 7.140770 9.904131 12.468705 6.236286 8.083997 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635351 12.608818 0.000000 10 C 3.240264 3.009953 4.531470 10.396398 0.000000 11 C 2.504106 4.492919 5.982358 10.076066 1.572642 12 C 3.566554 2.446061 3.625694 10.404146 1.555421 13 C 4.692808 3.474080 4.457979 11.854987 1.542536 14 C 3.050495 5.429871 7.079438 10.143481 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537541 4.357264 4.733539 12.950511 2.585602 17 C 5.532682 3.771442 4.794571 12.265969 2.559821 18 C 1.384325 6.010963 7.768203 6.884059 4.467457 19 C 6.873643 5.288867 5.296730 14.257132 3.879799 20 C 6.870258 4.803273 5.348272 13.628016 3.857593 21 C 6.048932 2.209456 1.325951 12.216643 3.628887 22 C 2.320137 6.531675 7.994671 7.797482 4.856444 23 C 7.426522 5.450451 5.562047 14.542826 4.347263 24 C 2.461847 6.697412 8.586082 5.409885 5.568066 25 C 6.400859 1.327376 1.358438 11.656278 4.163056 26 C 3.755695 7.883832 9.659752 4.843554 6.864713 27 C 2.838255 6.471481 8.542988 4.846807 5.615138 28 C 4.892333 8.724893 10.565965 3.518450 7.959420 29 C 4.226365 7.468030 9.551950 3.521238 6.906416 30 C 5.089077 8.545913 10.523559 2.596356 7.985699 31 C 6.487330 9.668083 11.648453 1.163970 9.303090 32 H 3.334677 5.010470 6.143774 10.966605 2.150741 33 H 2.933025 2.742840 4.174207 9.418355 2.165306 34 H 4.045904 3.318163 3.932661 11.087487 2.198709 35 H 2.826216 5.329316 7.218627 9.362322 2.845345 36 H 4.087162 5.565233 7.048309 11.108715 2.785481 37 H 3.283414 6.432117 8.037180 10.194963 3.518417 38 H 3.789551 1.955362 4.093503 9.699047 1.947386 39 H 5.312566 3.618571 5.026586 11.573677 2.720137 40 H 7.600208 6.119316 5.845825 15.090237 4.741280 41 H 7.617609 5.381889 5.939579 14.049554 4.727916 42 H 6.399728 3.239110 2.152531 12.829260 4.032851 43 H 3.362963 7.398803 8.745732 7.767972 5.879042 44 H 7.108892 2.106050 2.152872 11.809231 5.000801 45 H 4.118725 8.312860 9.932529 5.643974 7.164550 46 H 2.455531 5.721284 7.879320 5.665598 4.826117 47 H 5.858999 9.678179 11.441987 3.498388 8.941526 48 H 4.854202 7.586967 9.732368 3.503402 7.224501 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541453 2.545962 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176878 3.117253 1.397962 3.856924 4.507788 17 C 3.586202 3.662133 1.400478 3.651910 4.947127 18 C 3.693103 4.459648 5.944433 4.303327 2.231791 19 C 4.457996 4.424015 2.457947 4.878291 5.847111 20 C 4.761919 4.829532 2.447150 4.710306 6.199297 21 C 4.941078 2.548306 3.663138 6.170617 5.464746 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091406 5.112151 2.804804 5.214095 6.554166 24 C 4.957893 5.563966 7.076572 5.360068 3.595842 25 C 5.686740 3.495985 4.290459 6.627008 6.184583 26 C 6.194406 6.714460 8.378522 6.636033 4.748974 27 C 5.233978 5.791963 7.081825 5.410629 4.130384 28 C 7.386267 7.832952 9.479924 7.714783 5.997410 29 C 6.598499 7.055437 8.351337 6.685469 5.518910 30 C 7.568436 7.989993 9.476291 7.744371 6.327922 31 C 8.945428 9.309616 10.775923 9.054212 7.741596 32 H 1.093659 2.838211 2.639250 2.157247 2.111438 33 H 2.804597 1.091937 3.479492 4.158978 2.587047 34 H 2.781357 1.089330 2.839844 4.260676 3.137703 35 H 2.172721 4.201323 3.570771 1.090451 2.756849 36 H 2.180768 4.267716 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236627 2.422259 2.762347 3.796263 3.771563 39 H 3.774079 3.895031 2.132920 3.656863 4.977998 40 H 5.167461 5.105771 3.433306 5.655368 6.482970 41 H 5.645317 5.738287 3.432396 5.414088 7.059278 42 H 5.129772 2.887603 3.960044 6.446128 5.647551 43 H 4.968836 5.511732 7.240144 5.807233 3.512404 44 H 6.537436 4.479822 5.093915 7.346987 7.024444 45 H 6.384034 6.906529 8.651695 6.939516 4.881947 46 H 4.577292 5.181787 6.231822 4.653673 3.718300 47 H 8.327268 8.741139 10.466005 8.688288 6.895609 48 H 7.057958 7.474668 8.593907 7.015669 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669883 6.866502 0.000000 19 C 1.387567 2.790647 8.032026 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800895 4.352642 6.837763 4.569115 5.043397 22 C 6.691856 7.346472 1.374757 8.042651 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941559 7.844913 1.474387 9.298038 9.216264 25 C 4.952642 4.418286 7.270855 5.637822 5.159934 26 C 9.160849 9.208752 2.518006 10.530104 10.575915 27 C 8.135044 7.619927 2.489249 9.445298 8.997584 28 C 10.354919 10.202246 3.790253 11.718128 11.583964 29 C 9.456145 8.788660 3.771493 10.750176 10.157306 30 C 10.496200 10.022496 4.287725 11.826988 11.402496 31 C 11.842531 11.241092 5.720094 13.159602 12.612426 32 H 2.750731 3.857301 4.323177 3.978575 4.823989 33 H 4.149825 4.513290 3.628375 5.486147 5.771442 34 H 2.902038 4.139858 4.791173 4.181583 5.135328 35 H 4.588928 3.870996 4.121353 5.613340 5.026841 36 H 3.402005 3.024750 5.370348 4.186847 3.872567 37 H 4.571188 4.651744 4.315643 5.534677 5.600018 38 H 4.050797 2.940728 4.957546 5.114395 4.265031 39 H 3.355168 1.083172 6.667197 3.873757 2.151364 40 H 2.155750 3.873558 8.676202 1.082967 3.415448 41 H 3.845016 2.168451 8.975965 3.404313 1.083824 42 H 3.721615 4.830636 7.109789 4.414796 5.398651 43 H 7.612510 8.387925 2.218439 8.951144 9.636121 44 H 5.844297 4.979463 7.978434 6.428701 5.631600 45 H 9.289282 9.603524 2.749891 10.658820 10.943140 46 H 7.369390 6.657694 2.675478 8.636593 8.025459 47 H 11.288143 11.233569 4.665551 12.659235 12.613426 48 H 9.790296 8.865484 4.638583 11.031544 10.203257 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116587 8.889538 0.000000 24 C 7.804310 2.546450 9.844819 0.000000 25 C 2.096057 7.722293 5.704804 7.931763 0.000000 26 C 8.866438 3.040588 11.151278 1.406466 9.065478 27 C 7.928741 3.785777 9.802050 1.406135 7.695620 28 C 9.885564 4.426587 12.256479 2.431518 9.867173 29 C 9.051167 4.970839 11.038173 2.431243 8.620554 30 C 9.976762 5.237713 12.213627 2.813532 9.671290 31 C 11.193340 6.646524 13.486269 4.245916 10.733960 32 H 4.986676 4.229907 4.847635 5.704626 6.082907 33 H 3.212806 3.871122 6.152571 4.633061 3.882066 34 H 2.658148 4.642350 5.125869 6.040113 4.151325 35 H 6.441964 4.883770 5.769508 4.927686 6.570756 36 H 6.205530 5.795621 4.359814 6.424047 6.645253 37 H 7.051430 4.633138 5.967351 5.385287 7.643517 38 H 3.709969 5.718071 5.167910 5.629200 3.182080 39 H 4.733812 7.337603 3.378697 7.476997 4.359048 40 H 5.075415 8.535140 2.164662 10.006478 6.379540 41 H 5.829380 9.484968 2.145790 9.896391 5.632461 42 H 1.080850 6.991686 5.196257 8.194219 3.154959 43 H 7.673280 1.079819 9.861359 2.953571 8.536810 44 H 3.140449 8.543308 6.307210 8.497101 1.081039 45 H 9.046878 2.744147 11.396695 2.166607 9.473555 46 H 7.308844 4.047836 8.896056 2.148702 6.968574 47 H 10.748549 5.087278 13.247581 3.414328 10.790002 48 H 9.353632 5.911642 11.188444 3.414062 8.691042 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535760 8.417274 33 H 5.733630 4.909802 6.823682 6.145407 7.008905 34 H 7.083195 6.476374 8.293744 7.780481 8.610063 35 H 6.262570 4.725529 7.206758 5.914066 7.064966 36 H 7.717630 6.398429 8.780446 7.641858 8.755378 37 H 6.541052 5.591891 7.645936 6.848153 7.787935 38 H 6.965588 5.254155 7.809376 6.323637 7.537077 39 H 8.870165 7.072758 9.756072 8.149028 9.442430 40 H 11.179338 10.263177 12.416459 11.595526 12.615822 41 H 11.280772 9.549407 12.217312 10.632519 11.929686 42 H 9.188326 8.482243 10.289083 9.661934 10.512513 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627897 8.110094 10.316000 8.910223 9.992720 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271140 0.000000 34 H 9.969287 2.631998 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761369 0.000000 36 H 10.038574 2.504685 4.730625 4.559515 1.776004 37 H 9.102763 2.483430 4.864427 4.903140 1.774367 38 H 8.700183 4.050710 2.602131 3.472970 3.491867 39 H 10.592195 4.314121 4.552823 4.598602 3.559438 40 H 13.975274 4.506065 6.160854 4.660330 6.484497 41 H 13.077568 5.801474 6.627303 6.136237 5.586599 42 H 11.776158 4.948295 3.598869 2.560377 6.873852 43 H 6.655947 5.164323 4.722182 5.433223 5.936487 44 H 10.955848 7.016594 4.777118 5.203771 7.172628 45 H 4.590950 6.867875 5.948260 7.113264 6.724879 46 H 4.608234 5.582586 4.415894 5.965847 3.871674 47 H 2.679506 8.980835 7.715756 9.136423 8.224872 48 H 2.681522 8.061399 6.627432 8.296568 6.131062 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830395 0.000000 39 H 3.164186 4.713446 2.454643 0.000000 40 H 4.993427 6.183431 6.090263 4.956631 0.000000 41 H 4.535134 6.302393 4.815650 2.503486 4.302640 42 H 6.467756 7.226495 4.536985 5.388227 4.703635 43 H 6.827653 5.588285 6.718540 8.400811 9.375067 44 H 7.335232 8.394376 3.709958 4.758049 7.204999 45 H 8.026170 6.748398 7.500505 9.376275 11.218910 46 H 5.569743 4.982393 4.337249 6.054055 9.507598 47 H 9.765333 8.558199 8.841835 10.813946 13.319390 48 H 7.888261 7.263589 6.398487 8.119475 11.935406 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531270 7.666842 0.000000 44 H 5.920337 4.170250 9.359249 0.000000 45 H 11.718165 9.245997 2.271321 10.118268 0.000000 46 H 8.531374 7.927035 4.798477 7.359599 4.300288 47 H 13.268187 11.104806 4.721837 11.245035 2.456555 48 H 10.575631 10.055125 6.354240 8.860071 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694290 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566890788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 -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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1024. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1630 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000248 -0.000000830 -0.000000540 2 9 -0.000000024 -0.000000926 0.000000064 3 9 0.000000177 -0.000000060 -0.000000082 4 8 -0.000000265 0.000000174 0.000000241 5 7 0.000000130 -0.000000681 0.000000855 6 7 0.000000063 0.000000019 -0.000000361 7 7 -0.000000503 0.000000099 0.000001294 8 7 -0.000000166 -0.000000336 0.000001186 9 7 -0.000000107 0.000001208 0.000000096 10 6 0.000000084 -0.000000013 0.000000046 11 6 0.000000150 -0.000000203 -0.000000481 12 6 -0.000000027 -0.000000315 0.000000380 13 6 0.000000162 -0.000000078 -0.000000156 14 6 0.000000196 0.000000295 -0.000000735 15 6 0.000000090 -0.000000238 -0.000000556 16 6 -0.000000102 -0.000000440 -0.000000447 17 6 -0.000000037 0.000000299 0.000000104 18 6 0.000000133 -0.000000188 -0.000000346 19 6 0.000000069 -0.000000472 -0.000000192 20 6 -0.000000039 0.000000290 0.000000069 21 6 -0.000000142 -0.000000733 0.000000892 22 6 0.000000173 -0.000000522 -0.000000526 23 6 -0.000000031 -0.000000123 -0.000000073 24 6 0.000000032 0.000000133 -0.000000286 25 6 -0.000000423 0.000000187 0.000001171 26 6 0.000000027 -0.000000031 -0.000000333 27 6 -0.000000041 0.000000570 -0.000000064 28 6 0.000000062 0.000000244 -0.000000205 29 6 -0.000000143 0.000000854 -0.000000049 30 6 -0.000000033 0.000000682 -0.000000053 31 6 -0.000000068 0.000000992 0.000000023 32 1 0.000000259 -0.000000453 -0.000000629 33 1 -0.000000048 -0.000000399 0.000000387 34 1 0.000000103 -0.000000730 0.000000184 35 1 0.000000121 0.000000545 -0.000000695 36 1 0.000000161 0.000000310 -0.000000799 37 1 0.000000261 0.000000155 -0.000001119 38 1 -0.000000229 0.000000272 0.000000490 39 1 -0.000000027 0.000000658 0.000000096 40 1 0.000000131 -0.000000780 -0.000000274 41 1 -0.000000067 0.000000604 0.000000090 42 1 -0.000000124 -0.000001076 0.000000957 43 1 0.000000182 -0.000000789 -0.000000543 44 1 -0.000000395 0.000000169 0.000001624 45 1 0.000000135 -0.000000368 -0.000000444 46 1 -0.000000044 0.000000700 -0.000000074 47 1 0.000000056 0.000000126 -0.000000275 48 1 -0.000000120 0.000001201 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001624 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000678 RMS 0.000000096 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 2.68D-11 DEPred=-1.25D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.03118237D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67083 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.441920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751896 -1.801145 2.573673 2 9 0 -3.571818 -1.088430 1.762077 3 9 0 -7.055754 -1.114354 -1.388158 4 8 0 -0.881493 0.248936 -1.298827 5 7 0 -2.097695 2.061159 0.693428 6 7 0 1.545449 -1.031314 0.247034 7 7 0 -1.780916 2.763221 -0.430095 8 7 0 -3.429265 3.811266 0.714019 9 7 0 8.644185 1.043180 -1.642084 10 6 0 -1.567086 -0.226788 -0.158136 11 6 0 -0.895876 -1.588493 0.252281 12 6 0 -1.417775 0.807714 0.993753 13 6 0 -3.056456 -0.467856 -0.479197 14 6 0 -0.813846 -2.555121 -0.943446 15 6 0 0.473756 -1.417740 0.869469 16 6 0 -3.985253 -0.883652 0.479317 17 6 0 -3.549054 -0.283565 -1.777166 18 6 0 2.657254 -1.002420 1.071298 19 6 0 -5.327668 -1.107730 0.209035 20 6 0 -4.888873 -0.495674 -2.100929 21 6 0 -3.082336 2.703246 1.354394 22 6 0 2.414602 -1.387437 2.368540 23 6 0 -5.757329 -0.904317 -1.097027 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610163 3.797928 -0.369607 26 6 0 5.138495 -0.616831 1.258694 27 6 0 4.007933 -0.103712 -0.816651 28 6 0 6.344641 -0.202542 0.711587 29 6 0 5.210070 0.312432 -1.373789 30 6 0 6.390325 0.267283 -0.612930 31 6 0 7.633464 0.695275 -1.181398 32 1 0 -1.542248 -2.027670 1.017406 33 1 0 -0.355615 1.018408 1.134295 34 1 0 -1.835900 0.425659 1.924260 35 1 0 -0.157224 -2.147939 -1.712949 36 1 0 -1.803881 -2.721150 -1.375098 37 1 0 -0.415026 -3.519417 -0.617063 38 1 0 -1.049492 1.210152 -1.366278 39 1 0 -2.849496 0.027226 -2.543515 40 1 0 -6.008128 -1.427818 0.988352 41 1 0 -5.258928 -0.349818 -3.109126 42 1 0 -3.501925 2.336906 2.280665 43 1 0 3.102669 -1.446901 3.198623 44 1 0 -2.616088 4.564912 -1.131413 45 1 0 5.127386 -0.983395 2.279595 46 1 0 3.094377 -0.069955 -1.398037 47 1 0 7.254723 -0.241964 1.300112 48 1 0 5.242793 0.674064 -2.395810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456585 0.000000 3 F 8.782208 4.697069 0.000000 4 O 4.676222 4.289001 6.323610 0.000000 5 N 5.154889 3.637989 6.244936 2.955060 0.000000 6 N 2.575969 5.337138 8.755652 3.149409 4.799496 7 N 6.022558 4.779975 6.616448 2.808075 1.362184 8 N 7.241517 5.012561 6.467789 4.820050 2.199176 9 N 9.388878 12.859347 15.849527 9.564894 11.039877 10 C 3.913957 2.906647 5.694401 1.413339 2.498281 11 C 2.854687 3.112911 6.392178 2.404639 3.867678 12 C 3.742963 2.970789 6.415189 2.419866 1.457261 13 C 5.059765 2.382020 4.151933 2.432294 2.947913 14 C 3.923029 4.132487 6.421448 2.827297 5.063365 15 C 1.768805 4.155943 7.866539 3.052215 4.329675 16 C 5.260104 1.363208 3.601203 3.752050 3.504373 17 C 6.303254 3.629678 3.624704 2.761928 3.702433 18 C 2.554503 6.267848 10.020178 4.439157 5.669025 19 C 6.559987 2.344210 2.353157 4.886989 4.550738 20 C 7.441401 4.124174 2.363510 4.154144 4.704945 21 C 6.039662 3.844816 6.154974 4.231658 1.348581 22 C 1.725638 6.024486 10.191908 5.195338 5.921117 23 C 7.526510 3.603447 1.347137 5.014429 5.039117 24 C 4.000754 7.643290 11.181128 5.223396 6.599256 25 C 7.163516 5.417136 6.703077 4.055502 2.099771 26 C 4.730119 8.737583 12.488116 6.597781 7.736510 27 C 4.997735 8.066730 11.124441 4.925783 6.651744 28 C 6.107512 10.011218 13.594517 7.514160 8.740578 29 C 6.318622 9.429615 12.348537 6.092355 7.793258 30 C 6.798876 10.330678 13.539088 7.304116 8.773314 31 C 8.227312 11.721945 14.801710 8.527456 10.003803 32 H 2.781434 2.357087 6.084376 3.314283 4.139082 33 H 3.353845 3.895747 7.470160 2.605516 2.077626 34 H 3.475209 2.309152 6.371077 3.366068 2.063576 35 H 4.395668 4.985762 6.983086 2.537927 5.222316 36 H 4.792828 3.953890 5.492188 3.110953 5.218774 37 H 3.807225 4.640618 7.104800 3.857833 5.974243 38 H 5.275995 4.629495 6.440418 0.978115 2.462790 39 H 6.519093 4.506058 4.508953 2.339111 3.896138 40 H 6.953455 2.578651 2.616023 5.858761 5.248945 41 H 8.398247 5.207735 2.602850 4.774686 5.501420 42 H 5.941744 3.465076 6.164507 4.902963 2.137105 43 H 2.458085 6.836734 11.150905 6.243113 6.754721 44 H 8.099238 6.422303 7.213224 4.654513 3.141267 45 H 4.460954 8.715217 12.723932 7.101434 7.999188 46 H 4.925314 7.447266 10.203726 3.989872 5.989448 47 H 6.807331 10.869402 14.586898 8.555318 9.650914 48 H 7.140769 9.904129 12.468683 6.236263 8.083946 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958192 2.263724 0.000000 9 N 7.633109 10.635328 12.608795 0.000000 10 C 3.240262 3.009957 4.531473 10.396393 0.000000 11 C 2.504106 4.492922 5.982362 10.076065 1.572642 12 C 3.566555 2.446062 3.625695 10.404140 1.555421 13 C 4.692807 3.474086 4.457986 11.854980 1.542537 14 C 3.050493 5.429873 7.079441 10.143482 2.570061 15 C 1.298182 4.924718 6.526886 8.894939 2.576698 16 C 5.537547 4.357271 4.733547 12.950511 2.585604 17 C 5.532674 3.771447 4.794579 12.265952 2.559820 18 C 1.384325 6.010956 7.768200 6.884059 4.467456 19 C 6.873647 5.288875 5.296741 14.257129 3.879800 20 C 6.870252 4.803278 5.348282 13.627997 3.857593 21 C 6.048933 2.209455 1.325951 12.216629 3.628888 22 C 2.320137 6.531668 7.994668 7.797481 4.856442 23 C 7.426520 5.450458 5.562059 14.542814 4.347264 24 C 2.461847 6.697401 8.586075 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656251 4.163060 26 C 3.755693 7.883845 9.659773 4.843554 6.864718 27 C 2.838256 6.471438 8.542945 4.846807 5.615125 28 C 4.892332 8.724900 10.565978 3.518451 7.959424 29 C 4.226366 7.467986 9.551905 3.521238 6.906404 30 C 5.089077 8.545895 10.523542 2.596356 7.985695 31 C 6.487330 9.668062 11.648432 1.163970 9.303085 32 H 3.334677 5.010475 6.143781 10.966605 2.150742 33 H 2.933026 2.742839 4.174207 9.418349 2.165306 34 H 4.045909 3.318163 3.932662 11.087485 2.198709 35 H 2.826214 5.329314 7.218625 9.362322 2.845343 36 H 4.087160 5.565239 7.048315 11.108715 2.785482 37 H 3.283410 6.432119 8.037184 10.194963 3.518417 38 H 3.789548 1.955363 4.093501 9.699037 1.947385 39 H 5.312552 3.618574 5.026591 11.573653 2.720134 40 H 7.600217 6.119323 5.845836 15.090239 4.741283 41 H 7.617598 5.381894 5.939590 14.049527 4.727915 42 H 6.399731 3.239110 2.152532 12.829251 4.032850 43 H 3.362963 7.398792 8.745726 7.767970 5.879040 44 H 7.108886 2.106050 2.152872 11.809197 5.000806 45 H 4.118721 8.312892 9.932576 5.643975 7.164561 46 H 2.455534 5.721214 7.879249 5.665598 4.826095 47 H 5.858997 9.678198 11.442017 3.498388 8.941533 48 H 4.854204 7.586904 9.732300 3.503401 7.224484 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545965 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896612 2.497642 0.000000 16 C 3.176884 3.117259 1.397962 3.856927 4.507796 17 C 3.586201 3.662134 1.400478 3.651906 4.947123 18 C 3.693102 4.459649 5.944433 4.303325 2.231790 19 C 4.458002 4.424022 2.457947 4.878293 5.847119 20 C 4.761920 4.829534 2.447150 4.710301 6.199296 21 C 4.941081 2.548307 3.663143 6.170619 5.464748 22 C 3.934240 4.625564 6.236001 4.770284 2.452552 23 C 5.091410 5.112156 2.804804 5.214093 6.554169 24 C 4.957893 5.563965 7.076569 5.360066 3.595841 25 C 5.686744 3.495986 4.290467 6.627011 6.184582 26 C 6.194403 6.714477 8.378525 6.636019 4.748972 27 C 5.233979 5.791940 7.081813 5.410641 4.130385 28 C 7.386265 7.832965 9.479926 7.714771 5.997409 29 C 6.598500 7.055416 8.351324 6.685479 5.518911 30 C 7.568435 7.989989 9.476285 7.744370 6.327921 31 C 8.945428 9.309611 10.775916 9.054211 7.741596 32 H 1.093659 2.838213 2.639255 2.157248 2.111439 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781360 1.089329 2.839847 4.260678 3.137708 35 H 2.172721 4.201323 3.570766 1.090451 2.756849 36 H 2.180768 4.267718 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723372 38 H 3.236625 2.422258 2.762342 3.796261 3.771561 39 H 3.774076 3.895028 2.132920 3.656857 4.977990 40 H 5.167469 5.105778 3.433306 5.655371 6.482982 41 H 5.645316 5.738288 3.432396 5.414082 7.059274 42 H 5.129775 2.887603 3.960047 6.446130 5.647555 43 H 4.968837 5.511729 7.240146 5.807234 3.512405 44 H 6.537440 4.479823 5.093924 7.346991 7.024442 45 H 6.384029 6.906561 8.651704 6.939492 4.881944 46 H 4.577294 5.181745 6.231801 4.653698 3.718301 47 H 8.327265 8.741161 10.466011 8.688271 6.895608 48 H 7.057960 7.474635 8.593889 7.015687 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669891 6.866495 0.000000 19 C 1.387567 2.790647 8.032034 0.000000 20 C 2.761291 1.394608 8.201455 2.429627 0.000000 21 C 3.800902 4.352646 6.837763 4.569124 5.043404 22 C 6.691868 7.346468 1.374756 8.042664 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941565 7.844903 1.474387 9.298043 9.216254 25 C 4.952650 4.418294 7.270848 5.637832 5.159944 26 C 9.160862 9.208747 2.518006 10.530115 10.575910 27 C 8.135039 7.619907 2.489249 9.445291 8.997565 28 C 10.354930 10.202237 3.790253 11.718136 11.583955 29 C 9.456140 8.788639 3.771493 10.750168 10.157285 30 C 10.496202 10.022481 4.287724 11.826987 11.402480 31 C 11.842532 11.241075 5.720094 13.159600 12.612408 32 H 2.750743 3.857305 4.323177 3.978587 4.823995 33 H 4.149831 4.513290 3.628374 5.486153 5.771442 34 H 2.902047 4.139861 4.791178 4.181593 5.135334 35 H 4.588927 3.870985 4.121351 5.613336 5.026829 36 H 3.402005 3.024749 5.370346 4.186846 3.872564 37 H 4.571195 4.651742 4.315639 5.534684 5.600017 38 H 4.050794 2.940719 4.957542 5.114390 4.265021 39 H 3.355168 1.083173 6.667183 3.873757 2.151364 40 H 2.155750 3.873557 8.676214 1.082967 3.415447 41 H 3.845016 2.168451 8.975955 3.404313 1.083824 42 H 3.721620 4.830639 7.109793 4.414805 5.398657 43 H 7.612523 8.387922 2.218439 8.951159 9.636121 44 H 5.844306 4.979472 7.978424 6.428711 5.631611 45 H 9.289302 9.603524 2.749890 10.658838 10.943140 46 H 7.369377 6.657668 2.675478 8.636579 8.025434 47 H 11.288158 11.233564 4.665551 12.659248 12.613421 48 H 9.790284 8.865458 4.638582 11.031530 10.203230 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116597 8.889545 0.000000 24 C 7.804307 2.546449 9.844816 0.000000 25 C 2.096058 7.722287 5.704815 7.931752 0.000000 26 C 8.866461 3.040589 11.151280 1.406465 9.065493 27 C 7.928706 3.785775 9.802037 1.406135 7.695573 28 C 9.885581 4.426587 12.256478 2.431518 9.867181 29 C 9.051132 4.970837 11.038158 2.431243 8.620505 30 C 9.976752 5.237712 12.213619 2.813531 9.671268 31 C 11.193327 6.646523 13.486258 4.245916 10.733935 32 H 4.986682 4.229908 4.847644 5.704626 6.082914 33 H 3.212807 3.871118 6.152575 4.633060 3.882066 34 H 2.658149 4.642355 5.125878 6.040117 4.151327 35 H 6.441962 4.883770 5.769500 4.927684 6.570755 36 H 6.205534 5.795621 4.359811 6.424045 6.645260 37 H 7.051434 4.633137 5.967354 5.385283 7.643520 38 H 3.709966 5.718066 5.167902 5.629194 3.182080 39 H 4.733814 7.337593 3.378697 7.476980 4.359054 40 H 5.075424 8.535158 2.164661 10.006488 6.379549 41 H 5.829387 9.484964 2.145790 9.896377 5.632470 42 H 1.080850 6.991691 5.196266 8.194221 3.154959 43 H 7.673278 1.079819 9.861367 2.953570 8.536799 44 H 3.140449 8.543299 6.307221 8.497086 1.081039 45 H 9.046925 2.744149 11.396703 2.166607 9.473593 46 H 7.308783 4.047833 8.896037 2.148702 6.968498 47 H 10.748581 5.087279 13.247584 3.414328 10.790026 48 H 9.353576 5.911639 11.188423 3.414062 8.690968 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417274 33 H 5.733649 4.909776 6.823697 6.145384 7.008901 34 H 7.083216 6.476358 8.293760 7.780466 8.610063 35 H 6.262556 4.725542 7.206747 5.914077 7.064965 36 H 7.717617 6.398439 8.780436 7.641867 8.755377 37 H 6.541029 5.591908 7.645918 6.848168 7.787933 38 H 6.965596 5.254129 7.809381 6.323613 7.537069 39 H 8.870152 7.072732 9.756056 8.149000 9.442408 40 H 11.179355 10.263175 12.416473 11.595523 12.615827 41 H 11.280760 9.549384 12.217297 10.632493 11.929664 42 H 9.188354 8.482214 10.289105 9.661904 10.512508 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627909 8.110042 10.316004 8.910167 9.992693 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271139 0.000000 34 H 9.969286 2.632002 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761371 0.000000 36 H 10.038574 2.504685 4.730626 4.559517 1.776004 37 H 9.102763 2.483431 4.864426 4.903144 1.774367 38 H 8.700173 4.050710 2.602133 3.472969 3.491862 39 H 10.592172 4.314122 4.552819 4.598602 3.559425 40 H 13.975277 4.506079 6.160862 4.660342 6.484495 41 H 13.077543 5.801479 6.627302 6.136242 5.586585 42 H 11.776151 4.948300 3.598870 2.560377 6.873850 43 H 6.655945 5.164324 4.722174 5.433225 5.936489 44 H 10.955816 7.016601 4.777118 5.203773 7.172626 45 H 4.590951 6.867870 5.948296 7.113300 6.724855 46 H 4.608234 5.582590 4.415845 5.965813 3.871705 47 H 2.679506 8.980833 7.715781 9.136449 8.224855 48 H 2.681522 8.061401 6.627397 8.296542 6.131084 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830392 0.000000 39 H 3.164186 4.713441 2.454631 0.000000 40 H 4.993425 6.183440 6.090258 4.956631 0.000000 41 H 4.535131 6.302390 4.815639 2.503486 4.302640 42 H 6.467758 7.226499 4.536981 5.388227 4.703645 43 H 6.827654 5.588287 6.718533 8.400801 9.375088 44 H 7.335241 8.394379 3.709959 4.758057 7.205008 45 H 8.026147 6.748360 7.500523 9.376266 11.218934 46 H 5.569766 4.982430 4.337203 6.054022 9.507588 47 H 9.765317 8.558171 8.841847 10.813933 13.319408 48 H 7.888279 7.263617 6.398451 8.119443 11.935396 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531267 7.666844 0.000000 44 H 5.920348 4.170251 9.359235 0.000000 45 H 11.718159 9.246048 2.271328 10.118303 0.000000 46 H 8.531346 7.926981 4.798472 7.359517 4.300287 47 H 13.268175 11.104842 4.721840 11.245055 2.456556 48 H 10.575599 10.055076 6.354236 8.859989 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694282 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563317209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000001 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3163 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000166 -0.000000725 -0.000000619 2 9 0.000000301 -0.000000770 -0.000000514 3 9 -0.000000112 -0.000000124 -0.000000162 4 8 0.000000152 0.000000558 0.000000030 5 7 -0.000000438 -0.000000080 0.000000664 6 7 0.000000096 0.000000063 -0.000000339 7 7 0.000000057 -0.000000106 0.000000661 8 7 -0.000000403 -0.000000666 0.000001580 9 7 -0.000000165 0.000001194 0.000000129 10 6 -0.000000078 -0.000000133 -0.000000044 11 6 0.000000089 -0.000000093 -0.000000432 12 6 -0.000000053 -0.000000565 0.000000295 13 6 -0.000000148 -0.000000084 0.000000114 14 6 0.000000122 0.000000189 -0.000000824 15 6 0.000000168 -0.000000267 -0.000000332 16 6 0.000000264 -0.000000488 0.000000182 17 6 -0.000000043 0.000000312 -0.000000017 18 6 0.000000073 -0.000000100 -0.000000402 19 6 0.000000100 -0.000000487 -0.000000148 20 6 -0.000000025 0.000000328 -0.000000039 21 6 -0.000000207 -0.000000623 0.000001130 22 6 0.000000169 -0.000000664 -0.000000463 23 6 0.000000094 -0.000000046 -0.000000108 24 6 0.000000069 0.000000142 -0.000000263 25 6 -0.000000191 -0.000000371 0.000001546 26 6 0.000000133 -0.000000001 -0.000000313 27 6 -0.000000005 0.000000578 -0.000000185 28 6 -0.000000002 0.000000268 -0.000000249 29 6 0.000000002 0.000000842 0.000000007 30 6 -0.000000058 0.000000701 -0.000000095 31 6 -0.000000134 0.000000948 0.000000039 32 1 0.000000092 -0.000000449 -0.000000534 33 1 -0.000000058 -0.000000399 0.000000361 34 1 -0.000000075 -0.000000814 0.000000271 35 1 0.000000092 0.000000547 -0.000000633 36 1 0.000000161 0.000000307 -0.000000806 37 1 0.000000228 0.000000182 -0.000001089 38 1 -0.000000043 0.000000463 0.000000419 39 1 -0.000000150 0.000000557 0.000000159 40 1 0.000000134 -0.000000793 -0.000000233 41 1 -0.000000081 0.000000614 0.000000059 42 1 -0.000000116 -0.000000950 0.000000840 43 1 0.000000219 -0.000000825 -0.000000525 44 1 -0.000000390 0.000000162 0.000001575 45 1 0.000000139 -0.000000331 -0.000000442 46 1 -0.000000043 0.000000688 -0.000000094 47 1 0.000000043 0.000000141 -0.000000254 48 1 -0.000000144 0.000001167 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001580 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000739 RMS 0.000000105 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -1.77D-11 DEPred=-1.44D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.22217115D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67083 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 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0.00000 -0.00001 -0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.642169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801154 2.573660 2 9 0 -3.571797 -1.088437 1.762073 3 9 0 -7.055759 -1.114351 -1.388135 4 8 0 -0.881493 0.248949 -1.298836 5 7 0 -2.097698 2.061157 0.693432 6 7 0 1.545451 -1.031310 0.247028 7 7 0 -1.780926 2.763223 -0.430091 8 7 0 -3.429275 3.811258 0.714034 9 7 0 8.644197 1.043166 -1.642073 10 6 0 -1.567084 -0.226782 -0.158146 11 6 0 -0.895875 -1.588488 0.252266 12 6 0 -1.417774 0.807714 0.993748 13 6 0 -3.056456 -0.467850 -0.479201 14 6 0 -0.813845 -2.555112 -0.943465 15 6 0 0.473757 -1.417739 0.869458 16 6 0 -3.985244 -0.883653 0.479318 17 6 0 -3.549063 -0.283554 -1.777165 18 6 0 2.657254 -1.002421 1.071293 19 6 0 -5.327661 -1.107732 0.209045 20 6 0 -4.888885 -0.495664 -2.100920 21 6 0 -3.082339 2.703238 1.354404 22 6 0 2.414599 -1.387447 2.368532 23 6 0 -5.757332 -0.904313 -1.097013 24 6 0 3.950186 -0.573005 0.507602 25 6 0 -2.610177 3.797927 -0.369596 26 6 0 5.138487 -0.616787 1.258714 27 6 0 4.007948 -0.103758 -0.816666 28 6 0 6.344635 -0.202503 0.711609 29 6 0 5.210088 0.312383 -1.373801 30 6 0 6.390332 0.267275 -0.612924 31 6 0 7.633474 0.695263 -1.181389 32 1 0 -1.542248 -2.027668 1.017389 33 1 0 -0.355614 1.018410 1.134289 34 1 0 -1.835896 0.425652 1.924254 35 1 0 -0.157220 -2.147930 -1.712965 36 1 0 -1.803879 -2.721137 -1.375120 37 1 0 -0.415028 -3.519410 -0.617084 38 1 0 -1.049490 1.210165 -1.366281 39 1 0 -2.849511 0.027240 -2.543518 40 1 0 -6.008114 -1.427825 0.988366 41 1 0 -5.258948 -0.349804 -3.109113 42 1 0 -3.501923 2.336894 2.280675 43 1 0 3.102664 -1.446923 3.198615 44 1 0 -2.616109 4.564912 -1.131400 45 1 0 5.127368 -0.983310 2.279629 46 1 0 3.094400 -0.070032 -1.398066 47 1 0 7.254708 -0.241890 1.300150 48 1 0 5.242820 0.673979 -2.395835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456560 0.000000 3 F 8.782194 4.697070 0.000000 4 O 4.676226 4.288997 6.323616 0.000000 5 N 5.154888 3.637981 6.244929 2.955061 0.000000 6 N 2.575968 5.337121 8.755654 3.149415 4.799497 7 N 6.022560 4.779967 6.616441 2.808073 1.362184 8 N 7.241515 5.012555 6.467775 4.820050 2.199176 9 N 9.388879 12.859334 15.849542 9.564903 11.039892 10 C 3.913957 2.906641 5.694401 1.413340 2.498280 11 C 2.854686 3.112897 6.392174 2.404640 3.867676 12 C 3.742961 2.970779 6.415183 2.419867 1.457260 13 C 5.059760 2.382018 4.151933 2.432297 2.947908 14 C 3.923028 4.132478 6.421450 2.827299 5.063364 15 C 1.768805 4.155924 7.866535 3.052220 4.329675 16 C 5.260088 1.363207 3.601203 3.752051 3.504366 17 C 6.303253 3.629678 3.624705 2.761936 3.702429 18 C 2.554503 6.267827 10.020177 4.439163 5.669027 19 C 6.559969 2.344211 2.353158 4.886992 4.550730 20 C 7.441395 4.124174 2.363510 4.154152 4.704940 21 C 6.039658 3.844810 6.154963 4.231659 1.348581 22 C 1.725638 6.024462 10.191899 5.195344 5.921120 23 C 7.526497 3.603448 1.347138 5.014435 5.039110 24 C 4.000754 7.643271 11.181131 5.223403 6.599261 25 C 7.163517 5.417128 6.703066 4.055500 2.099769 26 C 4.730119 8.737555 12.488115 6.597781 7.736492 27 C 4.997736 8.066724 11.124455 4.925802 6.651780 28 C 6.107512 10.011193 13.594519 7.514162 8.740565 29 C 6.318624 9.429609 12.348554 6.092373 7.793292 30 C 6.798877 10.330662 13.539099 7.304125 8.773325 31 C 8.227312 11.721931 14.801724 8.527465 10.003816 32 H 2.781432 2.357070 6.084365 3.314284 4.139077 33 H 3.353849 3.895735 7.470156 2.605516 2.077627 34 H 3.475203 2.309139 6.371068 3.366069 2.063575 35 H 4.395667 4.985755 6.983096 2.537932 5.222319 36 H 4.792827 3.953887 5.492192 3.110952 5.218771 37 H 3.807224 4.640604 7.104796 3.857837 5.974241 38 H 5.275998 4.629493 6.440428 0.978115 2.462792 39 H 6.519098 4.506057 4.508953 2.339121 3.896137 40 H 6.953432 2.578652 2.616024 5.858763 5.248937 41 H 8.398244 5.207735 2.602850 4.774696 5.501416 42 H 5.941736 3.465072 6.164496 4.902965 2.137105 43 H 2.458085 6.836710 11.150894 6.243121 6.754728 44 H 8.099241 6.422295 7.213212 4.654510 3.141265 45 H 4.460954 8.715181 12.723924 7.101428 7.999149 46 H 4.925316 7.447269 10.203746 3.989903 5.989509 47 H 6.807331 10.869372 14.586896 8.555315 9.650888 48 H 7.140770 9.904130 12.468706 6.236287 8.083999 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635352 12.608819 0.000000 10 C 3.240264 3.009953 4.531470 10.396398 0.000000 11 C 2.504106 4.492919 5.982358 10.076066 1.572642 12 C 3.566553 2.446061 3.625694 10.404146 1.555421 13 C 4.692808 3.474079 4.457978 11.854988 1.542536 14 C 3.050496 5.429870 7.079438 10.143482 2.570062 15 C 1.298182 4.924720 6.526884 8.894939 2.576699 16 C 5.537540 4.357264 4.733538 12.950510 2.585601 17 C 5.532682 3.771441 4.794571 12.265971 2.559822 18 C 1.384325 6.010963 7.768203 6.884059 4.467457 19 C 6.873642 5.288867 5.296729 14.257132 3.879798 20 C 6.870259 4.803272 5.348271 13.628017 3.857594 21 C 6.048932 2.209456 1.325951 12.216644 3.628887 22 C 2.320137 6.531676 7.994671 7.797482 4.856444 23 C 7.426522 5.450451 5.562046 14.542827 4.347263 24 C 2.461847 6.697412 8.586083 5.409885 5.568066 25 C 6.400859 1.327376 1.358438 11.656279 4.163056 26 C 3.755695 7.883832 9.659752 4.843554 6.864713 27 C 2.838255 6.471483 8.542990 4.846807 5.615138 28 C 4.892333 8.724893 10.565964 3.518450 7.959420 29 C 4.226365 7.468031 9.551952 3.521238 6.906416 30 C 5.089077 8.545914 10.523560 2.596356 7.985699 31 C 6.487330 9.668084 11.648454 1.163970 9.303090 32 H 3.334677 5.010469 6.143773 10.966605 2.150741 33 H 2.933025 2.742840 4.174207 9.418355 2.165306 34 H 4.045903 3.318163 3.932661 11.087487 2.198709 35 H 2.826217 5.329316 7.218627 9.362322 2.845345 36 H 4.087162 5.565232 7.048308 11.108715 2.785481 37 H 3.283415 6.432117 8.037179 10.194963 3.518417 38 H 3.789551 1.955362 4.093503 9.699048 1.947386 39 H 5.312567 3.618571 5.026586 11.573679 2.720137 40 H 7.600208 6.119315 5.845824 15.090236 4.741280 41 H 7.617609 5.381889 5.939578 14.049555 4.727917 42 H 6.399727 3.239111 2.152531 12.829260 4.032851 43 H 3.362963 7.398804 8.745733 7.767972 5.879043 44 H 7.108892 2.106050 2.152872 11.809233 5.000801 45 H 4.118725 8.312859 9.932528 5.643974 7.164549 46 H 2.455531 5.721287 7.879322 5.665598 4.826118 47 H 5.858999 9.678178 11.441986 3.498388 8.941526 48 H 4.854201 7.586970 9.732371 3.503402 7.224502 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541453 2.545962 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176877 3.117252 1.397962 3.856923 4.507787 17 C 3.586203 3.662133 1.400478 3.651910 4.947127 18 C 3.693103 4.459647 5.944433 4.303328 2.231791 19 C 4.457995 4.424015 2.457947 4.878291 5.847110 20 C 4.761919 4.829532 2.447150 4.710306 6.199298 21 C 4.941078 2.548306 3.663138 6.170617 5.464745 22 C 3.934239 4.625564 6.235999 4.770285 2.452552 23 C 5.091406 5.112151 2.804804 5.214095 6.554165 24 C 4.957893 5.563965 7.076572 5.360068 3.595842 25 C 5.686740 3.495984 4.290458 6.627008 6.184583 26 C 6.194406 6.714459 8.378521 6.636034 4.748974 27 C 5.233978 5.791963 7.081826 5.410629 4.130384 28 C 7.386267 7.832952 9.479924 7.714783 5.997411 29 C 6.598499 7.055438 8.351337 6.685468 5.518910 30 C 7.568436 7.989993 9.476291 7.744372 6.327922 31 C 8.945428 9.309616 10.775923 9.054212 7.741596 32 H 1.093659 2.838211 2.639249 2.157247 2.111438 33 H 2.804597 1.091937 3.479492 4.158978 2.587048 34 H 2.781357 1.089330 2.839844 4.260675 3.137703 35 H 2.172721 4.201323 3.570771 1.090451 2.756849 36 H 2.180768 4.267716 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236627 2.422259 2.762347 3.796264 3.771563 39 H 3.774080 3.895031 2.132920 3.656863 4.977999 40 H 5.167460 5.105770 3.433306 5.655367 6.482969 41 H 5.645317 5.738286 3.432396 5.414088 7.059278 42 H 5.129772 2.887603 3.960044 6.446128 5.647551 43 H 4.968836 5.511732 7.240144 5.807233 3.512404 44 H 6.537436 4.479822 5.093915 7.346987 7.024444 45 H 6.384034 6.906528 8.651694 6.939517 4.881947 46 H 4.577292 5.181788 6.231822 4.653672 3.718300 47 H 8.327268 8.741138 10.466005 8.688288 6.895609 48 H 7.057958 7.474669 8.593908 7.015668 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669882 6.866503 0.000000 19 C 1.387567 2.790647 8.032025 0.000000 20 C 2.761291 1.394608 8.201461 2.429627 0.000000 21 C 3.800895 4.352641 6.837763 4.569114 5.043396 22 C 6.691855 7.346472 1.374757 8.042650 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941558 7.844914 1.474387 9.298038 9.216265 25 C 4.952641 4.418285 7.270855 5.637821 5.159933 26 C 9.160848 9.208753 2.518006 10.530103 10.575916 27 C 8.135044 7.619928 2.489249 9.445298 8.997585 28 C 10.354918 10.202246 3.790253 11.718127 11.583965 29 C 9.456145 8.788662 3.771493 10.750176 10.157308 30 C 10.496199 10.022497 4.287725 11.826987 11.402497 31 C 11.842531 11.241093 5.720094 13.159602 12.612428 32 H 2.750730 3.857301 4.323177 3.978574 4.823988 33 H 4.149824 4.513290 3.628375 5.486146 5.771442 34 H 2.902037 4.139858 4.791172 4.181582 5.135328 35 H 4.588928 3.870996 4.121353 5.613340 5.026842 36 H 3.402005 3.024750 5.370348 4.186847 3.872567 37 H 4.571187 4.651744 4.315643 5.534676 5.600018 38 H 4.050798 2.940729 4.957546 5.114396 4.265032 39 H 3.355168 1.083172 6.667198 3.873757 2.151364 40 H 2.155750 3.873558 8.676200 1.082967 3.415448 41 H 3.845016 2.168451 8.975965 3.404313 1.083824 42 H 3.721614 4.830636 7.109789 4.414796 5.398650 43 H 7.612509 8.387926 2.218439 8.951143 9.636121 44 H 5.844296 4.979462 7.978435 6.428701 5.631599 45 H 9.289281 9.603525 2.749891 10.658819 10.943140 46 H 7.369390 6.657696 2.675478 8.636593 8.025460 47 H 11.288142 11.233569 4.665551 12.659234 12.613427 48 H 9.790296 8.865485 4.638583 11.031544 10.203259 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116586 8.889538 0.000000 24 C 7.804310 2.546450 9.844819 0.000000 25 C 2.096057 7.722294 5.704803 7.931764 0.000000 26 C 8.866437 3.040588 11.151278 1.406466 9.065478 27 C 7.928742 3.785777 9.802050 1.406135 7.695622 28 C 9.885564 4.426587 12.256479 2.431518 9.867173 29 C 9.051168 4.970839 11.038174 2.431243 8.620556 30 C 9.976763 5.237713 12.213628 2.813532 9.671291 31 C 11.193340 6.646524 13.486270 4.245916 10.733961 32 H 4.986675 4.229907 4.847634 5.704626 6.082906 33 H 3.212806 3.871123 6.152571 4.633061 3.882066 34 H 2.658148 4.642350 5.125868 6.040112 4.151325 35 H 6.441964 4.883770 5.769509 4.927686 6.570757 36 H 6.205530 5.795621 4.359814 6.424047 6.645252 37 H 7.051430 4.633138 5.967351 5.385287 7.643517 38 H 3.709969 5.718071 5.167911 5.629200 3.182080 39 H 4.733812 7.337604 3.378697 7.476998 4.359048 40 H 5.075414 8.535138 2.164662 10.006477 6.379539 41 H 5.829380 9.484968 2.145790 9.896392 5.632460 42 H 1.080850 6.991686 5.196256 8.194219 3.154959 43 H 7.673280 1.079819 9.861358 2.953571 8.536811 44 H 3.140449 8.543309 6.307209 8.497102 1.081039 45 H 9.046876 2.744147 11.396694 2.166607 9.473554 46 H 7.308846 4.047836 8.896057 2.148702 6.968577 47 H 10.748548 5.087278 13.247581 3.414328 10.790001 48 H 9.353634 5.911642 11.188445 3.414062 8.691045 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535760 8.417275 33 H 5.733629 4.909803 6.823682 6.145408 7.008905 34 H 7.083194 6.476375 8.293743 7.780481 8.610063 35 H 6.262570 4.725529 7.206759 5.914066 7.064966 36 H 7.717630 6.398428 8.780447 7.641857 8.755378 37 H 6.541053 5.591891 7.645937 6.848153 7.787935 38 H 6.965588 5.254156 7.809376 6.323637 7.537078 39 H 8.870166 7.072760 9.756073 8.149030 9.442431 40 H 11.179337 10.263177 12.416458 11.595526 12.615822 41 H 11.280773 9.549409 12.217313 10.632521 11.929688 42 H 9.188325 8.482244 10.289082 9.661935 10.512513 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627898 8.110097 10.316001 8.910226 9.992721 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271140 0.000000 34 H 9.969287 2.631997 1.779506 0.000000 35 H 8.310309 3.063918 4.262854 4.761369 0.000000 36 H 10.038574 2.504685 4.730625 4.559514 1.776004 37 H 9.102764 2.483430 4.864427 4.903140 1.774367 38 H 8.700183 4.050711 2.602131 3.472970 3.491867 39 H 10.592197 4.314121 4.552824 4.598602 3.559440 40 H 13.975274 4.506064 6.160853 4.660329 6.484497 41 H 13.077570 5.801474 6.627303 6.136237 5.586600 42 H 11.776158 4.948295 3.598869 2.560377 6.873852 43 H 6.655948 5.164323 4.722182 5.433223 5.936487 44 H 10.955850 7.016593 4.777118 5.203771 7.172628 45 H 4.590950 6.867875 5.948259 7.113262 6.724880 46 H 4.608234 5.582586 4.415895 5.965848 3.871674 47 H 2.679506 8.980835 7.715755 9.136422 8.224873 48 H 2.681522 8.061399 6.627434 8.296569 6.131062 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830396 0.000000 39 H 3.164186 4.713447 2.454644 0.000000 40 H 4.993426 6.183430 6.090263 4.956631 0.000000 41 H 4.535134 6.302393 4.815651 2.503486 4.302640 42 H 6.467756 7.226495 4.536985 5.388227 4.703634 43 H 6.827653 5.588285 6.718541 8.400812 9.375065 44 H 7.335231 8.394376 3.709958 4.758048 7.204998 45 H 8.026171 6.748400 7.500505 9.376276 11.218908 46 H 5.569742 4.982392 4.337251 6.054057 9.507598 47 H 9.765334 8.558200 8.841834 10.813948 13.319389 48 H 7.888260 7.263589 6.398488 8.119477 11.935406 41 42 43 44 45 41 H 0.000000 42 H 6.273380 0.000000 43 H 10.531271 7.666842 0.000000 44 H 5.920336 4.170250 9.359250 0.000000 45 H 11.718166 9.245994 2.271320 10.118267 0.000000 46 H 8.531376 7.927037 4.798477 7.359602 4.300288 47 H 13.268188 11.104804 4.721837 11.245035 2.456555 48 H 10.575634 10.055126 6.354240 8.860075 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694291 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567408097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 -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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2851 2654. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1351 330. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000255 -0.000000855 -0.000000539 2 9 -0.000000060 -0.000000939 0.000000104 3 9 0.000000194 -0.000000056 -0.000000077 4 8 -0.000000306 0.000000129 0.000000256 5 7 0.000000164 -0.000000714 0.000000883 6 7 0.000000058 0.000000006 -0.000000364 7 7 -0.000000546 0.000000120 0.000001336 8 7 -0.000000146 -0.000000321 0.000001165 9 7 -0.000000107 0.000001208 0.000000095 10 6 0.000000098 -0.000000004 0.000000060 11 6 0.000000158 -0.000000214 -0.000000489 12 6 -0.000000023 -0.000000292 0.000000383 13 6 0.000000189 -0.000000074 -0.000000194 14 6 0.000000206 0.000000300 -0.000000729 15 6 0.000000089 -0.000000220 -0.000000568 16 6 -0.000000125 -0.000000439 -0.000000475 17 6 -0.000000033 0.000000300 0.000000115 18 6 0.000000133 -0.000000199 -0.000000349 19 6 0.000000066 -0.000000471 -0.000000191 20 6 -0.000000039 0.000000287 0.000000075 21 6 -0.000000138 -0.000000748 0.000000873 22 6 0.000000169 -0.000000502 -0.000000521 23 6 -0.000000039 -0.000000128 -0.000000075 24 6 0.000000037 0.000000131 -0.000000284 25 6 -0.000000437 0.000000233 0.000001136 26 6 0.000000026 -0.000000031 -0.000000336 27 6 -0.000000042 0.000000572 -0.000000062 28 6 0.000000061 0.000000244 -0.000000209 29 6 -0.000000141 0.000000855 -0.000000047 30 6 -0.000000030 0.000000682 -0.000000053 31 6 -0.000000071 0.000000992 0.000000026 32 1 0.000000276 -0.000000453 -0.000000639 33 1 -0.000000045 -0.000000398 0.000000390 34 1 0.000000117 -0.000000724 0.000000174 35 1 0.000000122 0.000000545 -0.000000699 36 1 0.000000161 0.000000311 -0.000000798 37 1 0.000000263 0.000000153 -0.000001122 38 1 -0.000000250 0.000000257 0.000000505 39 1 -0.000000015 0.000000667 0.000000091 40 1 0.000000131 -0.000000779 -0.000000276 41 1 -0.000000067 0.000000603 0.000000093 42 1 -0.000000122 -0.000001082 0.000000960 43 1 0.000000181 -0.000000786 -0.000000543 44 1 -0.000000396 0.000000174 0.000001625 45 1 0.000000134 -0.000000370 -0.000000444 46 1 -0.000000046 0.000000700 -0.000000074 47 1 0.000000056 0.000000125 -0.000000277 48 1 -0.000000119 0.000001202 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001625 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000805 RMS 0.000000114 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -5.46D-12 DEPred=-1.64D-11 R= 3.32D-01 Trust test= 3.32D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.44958360D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67083 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92919 A15 1.94298 -0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 -0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 -0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 -0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 -0.00001 -0.00001 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78352 D6 -0.70596 -0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 -0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99644 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 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D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.902826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751896 -1.801146 2.573674 2 9 0 -3.571820 -1.088430 1.762077 3 9 0 -7.055753 -1.114354 -1.388159 4 8 0 -0.881493 0.248935 -1.298826 5 7 0 -2.097694 2.061159 0.693428 6 7 0 1.545449 -1.031315 0.247035 7 7 0 -1.780915 2.763221 -0.430095 8 7 0 -3.429263 3.811267 0.714018 9 7 0 8.644184 1.043182 -1.642085 10 6 0 -1.567086 -0.226789 -0.158135 11 6 0 -0.895876 -1.588493 0.252282 12 6 0 -1.417775 0.807714 0.993753 13 6 0 -3.056457 -0.467857 -0.479197 14 6 0 -0.813846 -2.555122 -0.943445 15 6 0 0.473756 -1.417740 0.869470 16 6 0 -3.985253 -0.883652 0.479317 17 6 0 -3.549053 -0.283566 -1.777166 18 6 0 2.657254 -1.002420 1.071298 19 6 0 -5.327668 -1.107730 0.209034 20 6 0 -4.888873 -0.495674 -2.100930 21 6 0 -3.082336 2.703247 1.354393 22 6 0 2.414602 -1.387437 2.368540 23 6 0 -5.757329 -0.904317 -1.097028 24 6 0 3.950183 -0.573004 0.507602 25 6 0 -2.610161 3.797928 -0.369608 26 6 0 5.138495 -0.616833 1.258693 27 6 0 4.007932 -0.103710 -0.816650 28 6 0 6.344641 -0.202544 0.711585 29 6 0 5.210069 0.312435 -1.373788 30 6 0 6.390324 0.267283 -0.612930 31 6 0 7.633463 0.695276 -1.181398 32 1 0 -1.542248 -2.027670 1.017408 33 1 0 -0.355615 1.018408 1.134295 34 1 0 -1.835900 0.425659 1.924261 35 1 0 -0.157225 -2.147940 -1.712948 36 1 0 -1.803881 -2.721151 -1.375097 37 1 0 -0.415026 -3.519417 -0.617062 38 1 0 -1.049492 1.210151 -1.366278 39 1 0 -2.849495 0.027224 -2.543514 40 1 0 -6.008129 -1.427817 0.988351 41 1 0 -5.258927 -0.349819 -3.109127 42 1 0 -3.501925 2.336907 2.280664 43 1 0 3.102669 -1.446901 3.198623 44 1 0 -2.616086 4.564912 -1.131414 45 1 0 5.127387 -0.983399 2.279593 46 1 0 3.094376 -0.069951 -1.398035 47 1 0 7.254723 -0.241968 1.300110 48 1 0 5.242791 0.674069 -2.395809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456588 0.000000 3 F 8.782209 4.697069 0.000000 4 O 4.676222 4.289002 6.323609 0.000000 5 N 5.154889 3.637989 6.244937 2.955060 0.000000 6 N 2.575969 5.337140 8.755652 3.149409 4.799495 7 N 6.022558 4.779976 6.616448 2.808076 1.362184 8 N 7.241518 5.012562 6.467791 4.820050 2.199177 9 N 9.388878 12.859349 15.849526 9.564893 11.039875 10 C 3.913957 2.906648 5.694401 1.413339 2.498281 11 C 2.854687 3.112912 6.392178 2.404638 3.867679 12 C 3.742963 2.970790 6.415189 2.419866 1.457261 13 C 5.059766 2.382020 4.151933 2.432293 2.947913 14 C 3.923028 4.132488 6.421448 2.827297 5.063365 15 C 1.768805 4.155945 7.866540 3.052215 4.329675 16 C 5.260106 1.363208 3.601203 3.752050 3.504374 17 C 6.303254 3.629678 3.624704 2.761927 3.702433 18 C 2.554503 6.267850 10.020178 4.439156 5.669024 19 C 6.559989 2.344210 2.353157 4.886989 4.550739 20 C 7.441401 4.124174 2.363510 4.154143 4.704945 21 C 6.039663 3.844816 6.154975 4.231658 1.348581 22 C 1.725638 6.024488 10.191909 5.195338 5.921117 23 C 7.526511 3.603447 1.347137 5.014428 5.039118 24 C 4.000753 7.643292 11.181128 5.223396 6.599255 25 C 7.163517 5.417137 6.703078 4.055502 2.099771 26 C 4.730119 8.737585 12.488117 6.597781 7.736511 27 C 4.997735 8.066731 11.124440 4.925782 6.651741 28 C 6.107512 10.011220 13.594517 7.514160 8.740578 29 C 6.318622 9.429616 12.348536 6.092354 7.793255 30 C 6.798876 10.330679 13.539088 7.304116 8.773312 31 C 8.227312 11.721946 14.801709 8.527455 10.003801 32 H 2.781434 2.357089 6.084377 3.314282 4.139083 33 H 3.353845 3.895748 7.470160 2.605516 2.077626 34 H 3.475210 2.309153 6.371078 3.366068 2.063576 35 H 4.395668 4.985762 6.983086 2.537927 5.222316 36 H 4.792828 3.953890 5.492188 3.110953 5.218775 37 H 3.807224 4.640620 7.104800 3.857833 5.974244 38 H 5.275996 4.629495 6.440417 0.978115 2.462790 39 H 6.519092 4.506058 4.508953 2.339110 3.896138 40 H 6.953457 2.578650 2.616023 5.858761 5.248946 41 H 8.398248 5.207735 2.602850 4.774685 5.501420 42 H 5.941745 3.465076 6.164508 4.902963 2.137105 43 H 2.458085 6.836736 11.150906 6.243113 6.754721 44 H 8.099239 6.422304 7.213225 4.654513 3.141267 45 H 4.460954 8.715219 12.723932 7.101434 7.999190 46 H 4.925314 7.447266 10.203724 3.989870 5.989444 47 H 6.807331 10.869404 14.586898 8.555318 9.650915 48 H 7.140769 9.904130 12.468681 6.236262 8.083942 6 7 8 9 10 6 N 0.000000 7 N 5.091336 0.000000 8 N 6.958192 2.263724 0.000000 9 N 7.633109 10.635326 12.608793 0.000000 10 C 3.240262 3.009957 4.531473 10.396392 0.000000 11 C 2.504106 4.492922 5.982362 10.076065 1.572642 12 C 3.566555 2.446062 3.625695 10.404139 1.555422 13 C 4.692807 3.474087 4.457986 11.854980 1.542537 14 C 3.050492 5.429873 7.079441 10.143482 2.570061 15 C 1.298182 4.924718 6.526886 8.894939 2.576698 16 C 5.537547 4.357272 4.733547 12.950511 2.585604 17 C 5.532673 3.771448 4.794580 12.265950 2.559820 18 C 1.384325 6.010955 7.768200 6.884059 4.467455 19 C 6.873648 5.288875 5.296742 14.257129 3.879801 20 C 6.870251 4.803279 5.348283 13.627995 3.857592 21 C 6.048933 2.209455 1.325951 12.216627 3.628888 22 C 2.320137 6.531668 7.994668 7.797481 4.856442 23 C 7.426520 5.450459 5.562060 14.542813 4.347264 24 C 2.461847 6.697400 8.586074 5.409885 5.568063 25 C 6.400854 1.327376 1.358438 11.656248 4.163061 26 C 3.755693 7.883845 9.659774 4.843554 6.864718 27 C 2.838256 6.471435 8.542942 4.846807 5.615124 28 C 4.892332 8.724899 10.565978 3.518451 7.959424 29 C 4.226366 7.467983 9.551902 3.521238 6.906403 30 C 5.089077 8.545893 10.523540 2.596356 7.985694 31 C 6.487330 9.668060 11.648430 1.163970 9.303084 32 H 3.334677 5.010475 6.143781 10.966605 2.150742 33 H 2.933026 2.742839 4.174207 9.418349 2.165306 34 H 4.045909 3.318163 3.932662 11.087485 2.198709 35 H 2.826214 5.329314 7.218625 9.362322 2.845343 36 H 4.087160 5.565239 7.048315 11.108715 2.785482 37 H 3.283410 6.432119 8.037184 10.194963 3.518417 38 H 3.789547 1.955363 4.093501 9.699036 1.947385 39 H 5.312551 3.618574 5.026592 11.573651 2.720134 40 H 7.600218 6.119324 5.845837 15.090239 4.741283 41 H 7.617597 5.381895 5.939591 14.049525 4.727915 42 H 6.399731 3.239110 2.152532 12.829250 4.032850 43 H 3.362963 7.398791 8.745726 7.767970 5.879040 44 H 7.108885 2.106050 2.152872 11.809194 5.000807 45 H 4.118721 8.312894 9.932578 5.643975 7.164561 46 H 2.455534 5.721209 7.879244 5.665598 4.826093 47 H 5.858997 9.678199 11.442018 3.498388 8.941534 48 H 4.854204 7.586899 9.732294 3.503401 7.224483 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545965 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923352 3.896612 2.497642 0.000000 16 C 3.176885 3.117260 1.397962 3.856927 4.507797 17 C 3.586201 3.662134 1.400478 3.651906 4.947123 18 C 3.693102 4.459648 5.944433 4.303325 2.231790 19 C 4.458003 4.424022 2.457947 4.878293 5.847120 20 C 4.761920 4.829534 2.447150 4.710301 6.199296 21 C 4.941081 2.548307 3.663143 6.170619 5.464748 22 C 3.934240 4.625564 6.236002 4.770284 2.452552 23 C 5.091410 5.112157 2.804804 5.214093 6.554170 24 C 4.957893 5.563965 7.076569 5.360066 3.595841 25 C 5.686744 3.495986 4.290467 6.627011 6.184582 26 C 6.194403 6.714478 8.378526 6.636019 4.748972 27 C 5.233979 5.791939 7.081812 5.410642 4.130385 28 C 7.386265 7.832966 9.479926 7.714771 5.997409 29 C 6.598500 7.055415 8.351323 6.685479 5.518911 30 C 7.568435 7.989988 9.476285 7.744370 6.327921 31 C 8.945427 9.309610 10.775915 9.054211 7.741596 32 H 1.093659 2.838214 2.639255 2.157248 2.111439 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781361 1.089329 2.839848 4.260679 3.137709 35 H 2.172721 4.201323 3.570766 1.090451 2.756849 36 H 2.180768 4.267718 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723372 38 H 3.236625 2.422258 2.762341 3.796261 3.771560 39 H 3.774075 3.895028 2.132920 3.656856 4.977990 40 H 5.167470 5.105779 3.433306 5.655371 6.482983 41 H 5.645316 5.738288 3.432396 5.414082 7.059274 42 H 5.129775 2.887603 3.960047 6.446130 5.647556 43 H 4.968837 5.511729 7.240146 5.807234 3.512405 44 H 6.537440 4.479823 5.093925 7.346991 7.024442 45 H 6.384029 6.906563 8.651705 6.939491 4.881944 46 H 4.577295 5.181742 6.231800 4.653700 3.718301 47 H 8.327265 8.741162 10.466011 8.688270 6.895608 48 H 7.057960 7.474633 8.593888 7.015689 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669892 6.866494 0.000000 19 C 1.387567 2.790647 8.032035 0.000000 20 C 2.761291 1.394608 8.201454 2.429627 0.000000 21 C 3.800903 4.352647 6.837763 4.569125 5.043404 22 C 6.691869 7.346468 1.374756 8.042665 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941565 7.844902 1.474387 9.298043 9.216254 25 C 4.952651 4.418295 7.270847 5.637833 5.159945 26 C 9.160863 9.208746 2.518006 10.530116 10.575909 27 C 8.135039 7.619906 2.489249 9.445291 8.997563 28 C 10.354930 10.202237 3.790253 11.718137 11.583955 29 C 9.456140 8.788638 3.771493 10.750168 10.157283 30 C 10.496202 10.022479 4.287724 11.826987 11.402479 31 C 11.842532 11.241074 5.720094 13.159600 12.612407 32 H 2.750744 3.857305 4.323177 3.978588 4.823996 33 H 4.149832 4.513289 3.628374 5.486154 5.771442 34 H 2.902047 4.139861 4.791178 4.181594 5.135334 35 H 4.588927 3.870984 4.121351 5.613336 5.026828 36 H 3.402005 3.024749 5.370346 4.186846 3.872564 37 H 4.571196 4.651742 4.315638 5.534684 5.600017 38 H 4.050794 2.940718 4.957541 5.114389 4.265020 39 H 3.355168 1.083173 6.667182 3.873757 2.151364 40 H 2.155750 3.873557 8.676215 1.082967 3.415447 41 H 3.845016 2.168451 8.975954 3.404313 1.083824 42 H 3.721621 4.830640 7.109793 4.414806 5.398658 43 H 7.612524 8.387921 2.218439 8.951160 9.636121 44 H 5.844307 4.979473 7.978424 6.428712 5.631612 45 H 9.289303 9.603523 2.749890 10.658839 10.943140 46 H 7.369376 6.657666 2.675478 8.636578 8.025432 47 H 11.288159 11.233563 4.665551 12.659248 12.613420 48 H 9.790283 8.865456 4.638582 11.031529 10.203228 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116598 8.889546 0.000000 24 C 7.804307 2.546449 9.844816 0.000000 25 C 2.096058 7.722287 5.704816 7.931751 0.000000 26 C 8.866462 3.040589 11.151280 1.406465 9.065493 27 C 7.928703 3.785775 9.802036 1.406135 7.695569 28 C 9.885582 4.426587 12.256478 2.431518 9.867180 29 C 9.051129 4.970837 11.038157 2.431243 8.620501 30 C 9.976751 5.237712 12.213618 2.813531 9.671266 31 C 11.193326 6.646523 13.486257 4.245916 10.733932 32 H 4.986682 4.229908 4.847645 5.704626 6.082914 33 H 3.212807 3.871118 6.152576 4.633059 3.882066 34 H 2.658149 4.642356 5.125878 6.040117 4.151327 35 H 6.441962 4.883770 5.769499 4.927684 6.570754 36 H 6.205534 5.795620 4.359811 6.424045 6.645261 37 H 7.051434 4.633137 5.967354 5.385283 7.643520 38 H 3.709965 5.718066 5.167901 5.629194 3.182080 39 H 4.733814 7.337592 3.378697 7.476978 4.359055 40 H 5.075425 8.535160 2.164661 10.006488 6.379550 41 H 5.829388 9.484963 2.145790 9.896375 5.632471 42 H 1.080850 6.991692 5.196267 8.194221 3.154959 43 H 7.673278 1.079819 9.861368 2.953570 8.536799 44 H 3.140450 8.543299 6.307223 8.497084 1.081039 45 H 9.046928 2.744150 11.396704 2.166607 9.473595 46 H 7.308779 4.047833 8.896035 2.148702 6.968493 47 H 10.748583 5.087279 13.247584 3.414328 10.790026 48 H 9.353572 5.911639 11.188421 3.414062 8.690963 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101089 7.535761 8.417274 33 H 5.733650 4.909774 6.823697 6.145382 7.008900 34 H 7.083217 6.476357 8.293761 7.780464 8.610062 35 H 6.262555 4.725543 7.206746 5.914078 7.064965 36 H 7.717616 6.398440 8.780435 7.641868 8.755377 37 H 6.541028 5.591909 7.645917 6.848169 7.787933 38 H 6.965596 5.254128 7.809381 6.323611 7.537068 39 H 8.870151 7.072730 9.756055 8.148998 9.442406 40 H 11.179356 10.263175 12.416474 11.595523 12.615827 41 H 11.280759 9.549382 12.217296 10.632490 11.929663 42 H 9.188355 8.482212 10.289105 9.661902 10.512508 43 H 2.932052 4.329675 4.271319 5.333230 5.317428 44 H 9.627909 8.110038 10.316003 8.910163 9.992690 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271139 0.000000 34 H 9.969285 2.632003 1.779505 0.000000 35 H 8.310310 3.063919 4.262853 4.761371 0.000000 36 H 10.038574 2.504685 4.730626 4.559517 1.776004 37 H 9.102763 2.483431 4.864426 4.903145 1.774367 38 H 8.700172 4.050710 2.602133 3.472969 3.491862 39 H 10.592170 4.314122 4.552819 4.598602 3.559424 40 H 13.975277 4.506080 6.160863 4.660343 6.484495 41 H 13.077541 5.801480 6.627302 6.136242 5.586584 42 H 11.776150 4.948301 3.598870 2.560377 6.873850 43 H 6.655945 5.164325 4.722174 5.433226 5.936489 44 H 10.955813 7.016601 4.777118 5.203773 7.172626 45 H 4.590951 6.867870 5.948298 7.113302 6.724854 46 H 4.608234 5.582590 4.415842 5.965811 3.871707 47 H 2.679506 8.980833 7.715782 9.136450 8.224854 48 H 2.681522 8.061402 6.627394 8.296540 6.131085 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830392 0.000000 39 H 3.164186 4.713441 2.454630 0.000000 40 H 4.993425 6.183441 6.090257 4.956631 0.000000 41 H 4.535131 6.302390 4.815638 2.503486 4.302639 42 H 6.467758 7.226500 4.536981 5.388227 4.703646 43 H 6.827654 5.588287 6.718533 8.400800 9.375089 44 H 7.335241 8.394379 3.709959 4.758058 7.205009 45 H 8.026146 6.748357 7.500525 9.376266 11.218936 46 H 5.569767 4.982433 4.337200 6.054020 9.507588 47 H 9.765316 8.558170 8.841847 10.813932 13.319410 48 H 7.888280 7.263619 6.398448 8.119440 11.935395 41 42 43 44 45 41 H 0.000000 42 H 6.273388 0.000000 43 H 10.531267 7.666845 0.000000 44 H 5.920349 4.170251 9.359234 0.000000 45 H 11.718158 9.246051 2.271328 10.118305 0.000000 46 H 8.531343 7.926978 4.798471 7.359512 4.300287 47 H 13.268174 11.104844 4.721840 11.245056 2.456556 48 H 10.575596 10.055072 6.354235 8.859983 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694281 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6562868257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000001 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1368. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3459 3164. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1368. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3317 2889. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 -0.000000697 -0.000000620 2 9 0.000000338 -0.000000757 -0.000000560 3 9 -0.000000131 -0.000000129 -0.000000167 4 8 0.000000197 0.000000605 0.000000013 5 7 -0.000000475 -0.000000043 0.000000636 6 7 0.000000102 0.000000078 -0.000000336 7 7 0.000000105 -0.000000127 0.000000613 8 7 -0.000000424 -0.000000685 0.000001605 9 7 -0.000000165 0.000001194 0.000000130 10 6 -0.000000093 -0.000000142 -0.000000059 11 6 0.000000082 -0.000000083 -0.000000425 12 6 -0.000000058 -0.000000590 0.000000290 13 6 -0.000000175 -0.000000088 0.000000154 14 6 0.000000112 0.000000183 -0.000000830 15 6 0.000000170 -0.000000287 -0.000000317 16 6 0.000000290 -0.000000490 0.000000220 17 6 -0.000000047 0.000000311 -0.000000030 18 6 0.000000071 -0.000000087 -0.000000400 19 6 0.000000103 -0.000000488 -0.000000150 20 6 -0.000000025 0.000000330 -0.000000046 21 6 -0.000000213 -0.000000605 0.000001150 22 6 0.000000174 -0.000000687 -0.000000467 23 6 0.000000102 -0.000000041 -0.000000106 24 6 0.000000065 0.000000145 -0.000000265 25 6 -0.000000175 -0.000000421 0.000001582 26 6 0.000000135 -0.000000001 -0.000000310 27 6 -0.000000003 0.000000577 -0.000000188 28 6 -0.000000001 0.000000270 -0.000000248 29 6 0.000000003 0.000000841 0.000000006 30 6 -0.000000060 0.000000702 -0.000000096 31 6 -0.000000136 0.000000947 0.000000039 32 1 0.000000074 -0.000000450 -0.000000524 33 1 -0.000000059 -0.000000400 0.000000357 34 1 -0.000000090 -0.000000821 0.000000282 35 1 0.000000090 0.000000547 -0.000000628 36 1 0.000000160 0.000000306 -0.000000808 37 1 0.000000226 0.000000184 -0.000001086 38 1 -0.000000021 0.000000480 0.000000404 39 1 -0.000000163 0.000000547 0.000000164 40 1 0.000000134 -0.000000793 -0.000000231 41 1 -0.000000081 0.000000615 0.000000056 42 1 -0.000000117 -0.000000944 0.000000835 43 1 0.000000220 -0.000000829 -0.000000525 44 1 -0.000000390 0.000000158 0.000001574 45 1 0.000000140 -0.000000329 -0.000000442 46 1 -0.000000041 0.000000687 -0.000000095 47 1 0.000000043 0.000000142 -0.000000252 48 1 -0.000000145 0.000001165 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001605 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000874 RMS 0.000000124 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -3.96D-11 DEPred=-1.90D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.71417586D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67083 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 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2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.202137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751891 -1.801155 2.573659 2 9 0 -3.571795 -1.088437 1.762072 3 9 0 -7.055759 -1.114351 -1.388133 4 8 0 -0.881493 0.248950 -1.298836 5 7 0 -2.097699 2.061157 0.693432 6 7 0 1.545451 -1.031310 0.247027 7 7 0 -1.780927 2.763223 -0.430091 8 7 0 -3.429276 3.811257 0.714035 9 7 0 8.644198 1.043165 -1.642072 10 6 0 -1.567084 -0.226782 -0.158146 11 6 0 -0.895875 -1.588488 0.252264 12 6 0 -1.417774 0.807714 0.993748 13 6 0 -3.056456 -0.467850 -0.479201 14 6 0 -0.813845 -2.555112 -0.943466 15 6 0 0.473757 -1.417739 0.869457 16 6 0 -3.985243 -0.883653 0.479318 17 6 0 -3.549064 -0.283554 -1.777165 18 6 0 2.657254 -1.002421 1.071293 19 6 0 -5.327660 -1.107732 0.209046 20 6 0 -4.888886 -0.495663 -2.100919 21 6 0 -3.082340 2.703238 1.354404 22 6 0 2.414599 -1.387448 2.368532 23 6 0 -5.757333 -0.904313 -1.097012 24 6 0 3.950186 -0.573005 0.507602 25 6 0 -2.610178 3.797926 -0.369596 26 6 0 5.138486 -0.616785 1.258715 27 6 0 4.007949 -0.103760 -0.816667 28 6 0 6.344635 -0.202500 0.711610 29 6 0 5.210089 0.312380 -1.373802 30 6 0 6.390332 0.267275 -0.612923 31 6 0 7.633475 0.695263 -1.181388 32 1 0 -1.542248 -2.027667 1.017388 33 1 0 -0.355614 1.018411 1.134288 34 1 0 -1.835895 0.425651 1.924254 35 1 0 -0.157220 -2.147929 -1.712966 36 1 0 -1.803879 -2.721136 -1.375121 37 1 0 -0.415029 -3.519410 -0.617086 38 1 0 -1.049490 1.210166 -1.366282 39 1 0 -2.849512 0.027241 -2.543519 40 1 0 -6.008113 -1.427826 0.988367 41 1 0 -5.258949 -0.349803 -3.109112 42 1 0 -3.501923 2.336894 2.280676 43 1 0 3.102664 -1.446925 3.198615 44 1 0 -2.616111 4.564912 -1.131399 45 1 0 5.127367 -0.983306 2.279631 46 1 0 3.094402 -0.070037 -1.398068 47 1 0 7.254708 -0.241886 1.300152 48 1 0 5.242822 0.673974 -2.395836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456558 0.000000 3 F 8.782192 4.697070 0.000000 4 O 4.676226 4.288997 6.323617 0.000000 5 N 5.154888 3.637980 6.244928 2.955061 0.000000 6 N 2.575968 5.337119 8.755654 3.149415 4.799497 7 N 6.022560 4.779966 6.616440 2.808073 1.362184 8 N 7.241514 5.012554 6.467774 4.820050 2.199176 9 N 9.388879 12.859332 15.849543 9.564904 11.039893 10 C 3.913957 2.906640 5.694401 1.413340 2.498280 11 C 2.854686 3.112896 6.392174 2.404641 3.867676 12 C 3.742961 2.970778 6.415183 2.419867 1.457260 13 C 5.059760 2.382018 4.151933 2.432297 2.947908 14 C 3.923028 4.132477 6.421450 2.827300 5.063364 15 C 1.768805 4.155923 7.866534 3.052220 4.329675 16 C 5.260087 1.363207 3.601203 3.752051 3.504365 17 C 6.303253 3.629677 3.624705 2.761936 3.702429 18 C 2.554503 6.267825 10.020177 4.439164 5.669027 19 C 6.559968 2.344211 2.353158 4.886993 4.550729 20 C 7.441395 4.124174 2.363510 4.154153 4.704939 21 C 6.039657 3.844809 6.154962 4.231660 1.348581 22 C 1.725638 6.024460 10.191898 5.195345 5.921120 23 C 7.526496 3.603448 1.347138 5.014435 5.039109 24 C 4.000754 7.643270 11.181131 5.223404 6.599261 25 C 7.163516 5.417127 6.703065 4.055500 2.099769 26 C 4.730119 8.737553 12.488114 6.597781 7.736491 27 C 4.997736 8.066723 11.124456 4.925803 6.651782 28 C 6.107512 10.011191 13.594520 7.514162 8.740565 29 C 6.318624 9.429608 12.348555 6.092374 7.793295 30 C 6.798877 10.330661 13.539100 7.304126 8.773326 31 C 8.227312 11.721929 14.801725 8.527465 10.003817 32 H 2.781432 2.357068 6.084363 3.314284 4.139077 33 H 3.353849 3.895734 7.470155 2.605516 2.077627 34 H 3.475202 2.309137 6.371067 3.366069 2.063575 35 H 4.395667 4.985754 6.983097 2.537933 5.222319 36 H 4.792827 3.953886 5.492192 3.110952 5.218770 37 H 3.807223 4.640603 7.104796 3.857837 5.974241 38 H 5.275998 4.629493 6.440429 0.978115 2.462792 39 H 6.519098 4.506056 4.508953 2.339122 3.896137 40 H 6.953429 2.578652 2.616024 5.858763 5.248936 41 H 8.398244 5.207735 2.602850 4.774696 5.501415 42 H 5.941735 3.465072 6.164495 4.902965 2.137105 43 H 2.458085 6.836708 11.150893 6.243121 6.754728 44 H 8.099241 6.422294 7.213211 4.654510 3.141265 45 H 4.460954 8.715179 12.723923 7.101427 7.999147 46 H 4.925316 7.447269 10.203747 3.989904 5.989513 47 H 6.807331 10.869369 14.586896 8.555315 9.650887 48 H 7.140770 9.904130 12.468708 6.236288 8.084003 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635354 12.608821 0.000000 10 C 3.240264 3.009952 4.531470 10.396398 0.000000 11 C 2.504106 4.492918 5.982357 10.076066 1.572642 12 C 3.566553 2.446061 3.625694 10.404146 1.555421 13 C 4.692808 3.474078 4.457978 11.854988 1.542536 14 C 3.050496 5.429870 7.079438 10.143482 2.570062 15 C 1.298182 4.924720 6.526884 8.894939 2.576699 16 C 5.537540 4.357263 4.733537 12.950510 2.585601 17 C 5.532683 3.771441 4.794570 12.265972 2.559822 18 C 1.384325 6.010964 7.768203 6.884059 4.467457 19 C 6.873641 5.288866 5.296728 14.257132 3.879798 20 C 6.870260 4.803272 5.348270 13.628019 3.857594 21 C 6.048932 2.209456 1.325951 12.216645 3.628887 22 C 2.320137 6.531677 7.994671 7.797482 4.856444 23 C 7.426522 5.450450 5.562044 14.542828 4.347263 24 C 2.461847 6.697413 8.586083 5.409885 5.568066 25 C 6.400859 1.327376 1.358438 11.656281 4.163055 26 C 3.755695 7.883832 9.659751 4.843554 6.864712 27 C 2.838255 6.471486 8.542993 4.846807 5.615139 28 C 4.892333 8.724893 10.565964 3.518450 7.959420 29 C 4.226365 7.468034 9.551955 3.521238 6.906417 30 C 5.089077 8.545916 10.523561 2.596356 7.985699 31 C 6.487330 9.668086 11.648455 1.163970 9.303090 32 H 3.334677 5.010469 6.143772 10.966605 2.150741 33 H 2.933025 2.742840 4.174207 9.418355 2.165306 34 H 4.045903 3.318163 3.932661 11.087487 2.198708 35 H 2.826217 5.329316 7.218628 9.362322 2.845345 36 H 4.087162 5.565232 7.048308 11.108715 2.785480 37 H 3.283415 6.432117 8.037179 10.194963 3.518417 38 H 3.789551 1.955362 4.093504 9.699048 1.947387 39 H 5.312568 3.618571 5.026585 11.573681 2.720138 40 H 7.600207 6.119315 5.845823 15.090236 4.741280 41 H 7.617610 5.381889 5.939577 14.049558 4.727917 42 H 6.399727 3.239111 2.152531 12.829261 4.032851 43 H 3.362963 7.398805 8.745734 7.767972 5.879043 44 H 7.108893 2.106050 2.152872 11.809236 5.000800 45 H 4.118725 8.312857 9.932525 5.643974 7.164549 46 H 2.455531 5.721292 7.879327 5.665598 4.826119 47 H 5.858999 9.678177 11.441984 3.498388 8.941525 48 H 4.854201 7.586974 9.732375 3.503402 7.224503 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541453 2.545962 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923350 3.896610 2.497644 0.000000 16 C 3.176876 3.117252 1.397962 3.856923 4.507786 17 C 3.586203 3.662133 1.400478 3.651911 4.947127 18 C 3.693103 4.459647 5.944433 4.303328 2.231791 19 C 4.457995 4.424014 2.457947 4.878291 5.847109 20 C 4.761919 4.829532 2.447150 4.710306 6.199298 21 C 4.941077 2.548306 3.663137 6.170617 5.464745 22 C 3.934239 4.625564 6.235999 4.770285 2.452552 23 C 5.091406 5.112150 2.804804 5.214095 6.554165 24 C 4.957894 5.563965 7.076572 5.360069 3.595842 25 C 5.686739 3.495984 4.290457 6.627008 6.184583 26 C 6.194406 6.714458 8.378521 6.636035 4.748974 27 C 5.233978 5.791965 7.081827 5.410629 4.130384 28 C 7.386267 7.832951 9.479924 7.714784 5.997411 29 C 6.598499 7.055439 8.351338 6.685468 5.518910 30 C 7.568436 7.989993 9.476292 7.744372 6.327922 31 C 8.945428 9.309617 10.775923 9.054212 7.741596 32 H 1.093659 2.838210 2.639249 2.157247 2.111438 33 H 2.804597 1.091937 3.479492 4.158978 2.587048 34 H 2.781356 1.089330 2.839843 4.260675 3.137702 35 H 2.172721 4.201323 3.570772 1.090451 2.756849 36 H 2.180768 4.267715 2.729270 1.092730 3.453201 37 H 2.171507 4.724857 4.038337 1.093366 2.723374 38 H 3.236627 2.422259 2.762348 3.796264 3.771564 39 H 3.774080 3.895031 2.132920 3.656864 4.978000 40 H 5.167459 5.105769 3.433306 5.655367 6.482968 41 H 5.645317 5.738286 3.432396 5.414089 7.059278 42 H 5.129772 2.887603 3.960044 6.446128 5.647551 43 H 4.968836 5.511732 7.240144 5.807233 3.512404 44 H 6.537435 4.479821 5.093914 7.346987 7.024444 45 H 6.384034 6.906526 8.651694 6.939519 4.881947 46 H 4.577292 5.181791 6.231824 4.653671 3.718300 47 H 8.327268 8.741137 10.466005 8.688289 6.895609 48 H 7.057958 7.474671 8.593909 7.015667 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669881 6.866503 0.000000 19 C 1.387567 2.790647 8.032025 0.000000 20 C 2.761291 1.394608 8.201461 2.429627 0.000000 21 C 3.800894 4.352641 6.837763 4.569113 5.043395 22 C 6.691854 7.346472 1.374757 8.042648 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941558 7.844915 1.474388 9.298037 9.216266 25 C 4.952640 4.418284 7.270856 5.637820 5.159932 26 C 9.160847 9.208753 2.518006 10.530102 10.575916 27 C 8.135044 7.619930 2.489249 9.445298 8.997587 28 C 10.354917 10.202247 3.790253 11.718127 11.583966 29 C 9.456146 8.788663 3.771493 10.750176 10.157310 30 C 10.496199 10.022498 4.287725 11.826987 11.402499 31 C 11.842531 11.241094 5.720094 13.159602 12.612429 32 H 2.750729 3.857300 4.323177 3.978573 4.823988 33 H 4.149824 4.513290 3.628375 5.486146 5.771442 34 H 2.902036 4.139858 4.791172 4.181581 5.135328 35 H 4.588928 3.870997 4.121353 5.613341 5.026843 36 H 3.402005 3.024750 5.370348 4.186847 3.872567 37 H 4.571186 4.651744 4.315643 5.534675 5.600018 38 H 4.050798 2.940730 4.957546 5.114397 4.265033 39 H 3.355168 1.083172 6.667199 3.873757 2.151364 40 H 2.155750 3.873558 8.676199 1.082967 3.415448 41 H 3.845016 2.168451 8.975966 3.404313 1.083824 42 H 3.721614 4.830636 7.109788 4.414795 5.398650 43 H 7.612508 8.387926 2.218439 8.951142 9.636121 44 H 5.844296 4.979461 7.978435 6.428700 5.631598 45 H 9.289279 9.603525 2.749891 10.658817 10.943141 46 H 7.369391 6.657698 2.675478 8.636594 8.025462 47 H 11.288141 11.233570 4.665551 12.659233 12.613427 48 H 9.790296 8.865487 4.638583 11.031545 10.203261 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116586 8.889537 0.000000 24 C 7.804310 2.546450 9.844819 0.000000 25 C 2.096057 7.722294 5.704802 7.931765 0.000000 26 C 8.866436 3.040588 11.151277 1.406466 9.065477 27 C 7.928744 3.785777 9.802051 1.406135 7.695625 28 C 9.885563 4.426587 12.256479 2.431518 9.867173 29 C 9.051171 4.970839 11.038175 2.431243 8.620560 30 C 9.976763 5.237713 12.213629 2.813532 9.671293 31 C 11.193341 6.646524 13.486270 4.245916 10.733963 32 H 4.986674 4.229907 4.847633 5.704626 6.082905 33 H 3.212806 3.871123 6.152571 4.633061 3.882066 34 H 2.658148 4.642350 5.125868 6.040112 4.151325 35 H 6.441964 4.883770 5.769510 4.927687 6.570757 36 H 6.205529 5.795621 4.359814 6.424047 6.645252 37 H 7.051430 4.633138 5.967350 5.385288 7.643516 38 H 3.709969 5.718071 5.167912 5.629200 3.182080 39 H 4.733812 7.337605 3.378697 7.477000 4.359047 40 H 5.075413 8.535137 2.164662 10.006476 6.379538 41 H 5.829379 9.484968 2.145790 9.896394 5.632459 42 H 1.080850 6.991685 5.196255 8.194219 3.154959 43 H 7.673280 1.079819 9.861358 2.953571 8.536812 44 H 3.140449 8.543310 6.307208 8.497103 1.081039 45 H 9.046873 2.744147 11.396694 2.166607 9.473552 46 H 7.308850 4.047836 8.896058 2.148702 6.968581 47 H 10.748546 5.087278 13.247581 3.414328 10.790000 48 H 9.353637 5.911642 11.188447 3.414062 8.691049 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535760 8.417275 33 H 5.733628 4.909804 6.823681 6.145409 7.008905 34 H 7.083192 6.476376 8.293742 7.780482 8.610062 35 H 6.262571 4.725528 7.206760 5.914065 7.064966 36 H 7.717631 6.398428 8.780448 7.641857 8.755378 37 H 6.541054 5.591890 7.645939 6.848152 7.787935 38 H 6.965587 5.254157 7.809375 6.323639 7.537078 39 H 8.870168 7.072762 9.756075 8.149032 9.442433 40 H 11.179336 10.263177 12.416457 11.595526 12.615821 41 H 11.280774 9.549411 12.217315 10.632523 11.929690 42 H 9.188323 8.482246 10.289081 9.661936 10.512514 43 H 2.932050 4.329679 4.271318 5.333235 5.317430 44 H 9.627897 8.110100 10.316001 8.910230 9.992724 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271140 0.000000 34 H 9.969287 2.631997 1.779506 0.000000 35 H 8.310310 3.063918 4.262854 4.761369 0.000000 36 H 10.038574 2.504685 4.730625 4.559514 1.776004 37 H 9.102764 2.483429 4.864427 4.903139 1.774367 38 H 8.700183 4.050711 2.602130 3.472970 3.491868 39 H 10.592199 4.314121 4.552824 4.598602 3.559441 40 H 13.975273 4.506062 6.160853 4.660328 6.484496 41 H 13.077572 5.801473 6.627303 6.136236 5.586602 42 H 11.776159 4.948294 3.598869 2.560377 6.873852 43 H 6.655948 5.164322 4.722183 5.433222 5.936487 44 H 10.955852 7.016592 4.777118 5.203771 7.172628 45 H 4.590950 6.867875 5.948257 7.113260 6.724882 46 H 4.608234 5.582586 4.415898 5.965849 3.871672 47 H 2.679506 8.980835 7.715754 9.136420 8.224874 48 H 2.681522 8.061398 6.627436 8.296571 6.131061 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830396 0.000000 39 H 3.164186 4.713447 2.454645 0.000000 40 H 4.993426 6.183429 6.090264 4.956631 0.000000 41 H 4.535135 6.302394 4.815653 2.503486 4.302640 42 H 6.467756 7.226495 4.536986 5.388227 4.703633 43 H 6.827653 5.588285 6.718541 8.400813 9.375063 44 H 7.335231 8.394375 3.709958 4.758048 7.204997 45 H 8.026172 6.748402 7.500503 9.376277 11.218906 46 H 5.569741 4.982390 4.337254 6.054059 9.507599 47 H 9.765335 8.558202 8.841833 10.813949 13.319387 48 H 7.888259 7.263587 6.398490 8.119480 11.935407 41 42 43 44 45 41 H 0.000000 42 H 6.273380 0.000000 43 H 10.531271 7.666841 0.000000 44 H 5.920335 4.170250 9.359252 0.000000 45 H 11.718166 9.245991 2.271320 10.118265 0.000000 46 H 8.531378 7.927040 4.798477 7.359607 4.300288 47 H 13.268190 11.104802 4.721837 11.245035 2.456555 48 H 10.575636 10.055129 6.354241 8.860080 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694292 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567957444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 -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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1644 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2629 189. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000265 -0.000000885 -0.000000538 2 9 -0.000000099 -0.000000953 0.000000153 3 9 0.000000215 -0.000000050 -0.000000071 4 8 -0.000000353 0.000000080 0.000000275 5 7 0.000000206 -0.000000756 0.000000911 6 7 0.000000053 -0.000000011 -0.000000368 7 7 -0.000000598 0.000000143 0.000001389 8 7 -0.000000122 -0.000000299 0.000001137 9 7 -0.000000105 0.000001208 0.000000093 10 6 0.000000113 0.000000007 0.000000074 11 6 0.000000166 -0.000000226 -0.000000497 12 6 -0.000000018 -0.000000265 0.000000389 13 6 0.000000219 -0.000000070 -0.000000235 14 6 0.000000216 0.000000308 -0.000000722 15 6 0.000000085 -0.000000198 -0.000000583 16 6 -0.000000154 -0.000000437 -0.000000518 17 6 -0.000000029 0.000000300 0.000000129 18 6 0.000000135 -0.000000213 -0.000000350 19 6 0.000000064 -0.000000470 -0.000000189 20 6 -0.000000039 0.000000285 0.000000083 21 6 -0.000000133 -0.000000764 0.000000851 22 6 0.000000165 -0.000000476 -0.000000517 23 6 -0.000000047 -0.000000134 -0.000000076 24 6 0.000000039 0.000000129 -0.000000284 25 6 -0.000000456 0.000000286 0.000001095 26 6 0.000000024 -0.000000031 -0.000000339 27 6 -0.000000044 0.000000573 -0.000000058 28 6 0.000000062 0.000000243 -0.000000212 29 6 -0.000000141 0.000000857 -0.000000046 30 6 -0.000000026 0.000000682 -0.000000052 31 6 -0.000000074 0.000000993 0.000000029 32 1 0.000000295 -0.000000453 -0.000000650 33 1 -0.000000043 -0.000000397 0.000000393 34 1 0.000000134 -0.000000715 0.000000162 35 1 0.000000125 0.000000545 -0.000000704 36 1 0.000000162 0.000000312 -0.000000797 37 1 0.000000266 0.000000151 -0.000001125 38 1 -0.000000273 0.000000239 0.000000520 39 1 -0.000000002 0.000000678 0.000000085 40 1 0.000000130 -0.000000779 -0.000000279 41 1 -0.000000066 0.000000602 0.000000096 42 1 -0.000000120 -0.000001090 0.000000966 43 1 0.000000179 -0.000000781 -0.000000543 44 1 -0.000000396 0.000000178 0.000001627 45 1 0.000000133 -0.000000372 -0.000000444 46 1 -0.000000048 0.000000700 -0.000000072 47 1 0.000000055 0.000000124 -0.000000279 48 1 -0.000000118 0.000001204 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001627 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000950 RMS 0.000000134 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 5.14D-11 DEPred=-2.20D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.02510939D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67083 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 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0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 0.00000 0.00000 -0.00001 -0.00001 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.564361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751897 -1.801146 2.573675 2 9 0 -3.571822 -1.088429 1.762078 3 9 0 -7.055753 -1.114354 -1.388161 4 8 0 -0.881493 0.248934 -1.298826 5 7 0 -2.097694 2.061159 0.693428 6 7 0 1.545449 -1.031315 0.247035 7 7 0 -1.780914 2.763221 -0.430095 8 7 0 -3.429262 3.811267 0.714017 9 7 0 8.644183 1.043184 -1.642086 10 6 0 -1.567086 -0.226789 -0.158134 11 6 0 -0.895876 -1.588494 0.252283 12 6 0 -1.417775 0.807714 0.993753 13 6 0 -3.056457 -0.467857 -0.479196 14 6 0 -0.813846 -2.555122 -0.943443 15 6 0 0.473756 -1.417740 0.869471 16 6 0 -3.985254 -0.883652 0.479317 17 6 0 -3.549052 -0.283566 -1.777166 18 6 0 2.657254 -1.002420 1.071298 19 6 0 -5.327669 -1.107729 0.209033 20 6 0 -4.888872 -0.495675 -2.100931 21 6 0 -3.082335 2.703247 1.354392 22 6 0 2.414603 -1.387436 2.368541 23 6 0 -5.757329 -0.904318 -1.097029 24 6 0 3.950183 -0.573004 0.507601 25 6 0 -2.610159 3.797929 -0.369609 26 6 0 5.138496 -0.616836 1.258692 27 6 0 4.007931 -0.103706 -0.816649 28 6 0 6.344642 -0.202547 0.711584 29 6 0 5.210068 0.312439 -1.373788 30 6 0 6.390323 0.267284 -0.612931 31 6 0 7.633462 0.695277 -1.181399 32 1 0 -1.542248 -2.027670 1.017409 33 1 0 -0.355615 1.018408 1.134295 34 1 0 -1.835900 0.425660 1.924261 35 1 0 -0.157225 -2.147941 -1.712947 36 1 0 -1.803881 -2.721152 -1.375095 37 1 0 -0.415025 -3.519418 -0.617060 38 1 0 -1.049492 1.210150 -1.366278 39 1 0 -2.849493 0.027223 -2.543514 40 1 0 -6.008130 -1.427817 0.988350 41 1 0 -5.258925 -0.349820 -3.109128 42 1 0 -3.501925 2.336908 2.280663 43 1 0 3.102669 -1.446899 3.198624 44 1 0 -2.616084 4.564912 -1.131415 45 1 0 5.127388 -0.983406 2.279590 46 1 0 3.094374 -0.069945 -1.398033 47 1 0 7.254724 -0.241973 1.300107 48 1 0 5.242789 0.674076 -2.395807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456590 0.000000 3 F 8.782210 4.697069 0.000000 4 O 4.676222 4.289002 6.323608 0.000000 5 N 5.154890 3.637990 6.244938 2.955060 0.000000 6 N 2.575969 5.337141 8.755652 3.149408 4.799495 7 N 6.022558 4.779977 6.616449 2.808076 1.362184 8 N 7.241519 5.012562 6.467792 4.820050 2.199177 9 N 9.388878 12.859350 15.849525 9.564892 11.039874 10 C 3.913957 2.906648 5.694401 1.413339 2.498281 11 C 2.854687 3.112913 6.392179 2.404638 3.867679 12 C 3.742964 2.970791 6.415189 2.419866 1.457261 13 C 5.059766 2.382020 4.151933 2.432293 2.947914 14 C 3.923028 4.132489 6.421448 2.827296 5.063365 15 C 1.768805 4.155947 7.866540 3.052215 4.329675 16 C 5.260107 1.363208 3.601203 3.752050 3.504375 17 C 6.303255 3.629679 3.624704 2.761927 3.702433 18 C 2.554503 6.267851 10.020179 4.439156 5.669024 19 C 6.559991 2.344210 2.353157 4.886989 4.550740 20 C 7.441402 4.124174 2.363509 4.154143 4.704946 21 C 6.039664 3.844817 6.154976 4.231658 1.348581 22 C 1.725638 6.024490 10.191909 5.195337 5.921117 23 C 7.526512 3.603447 1.347137 5.014428 5.039119 24 C 4.000753 7.643293 11.181127 5.223395 6.599255 25 C 7.163517 5.417137 6.703079 4.055502 2.099771 26 C 4.730119 8.737587 12.488117 6.597781 7.736512 27 C 4.997735 8.066732 11.124439 4.925780 6.651738 28 C 6.107512 10.011222 13.594517 7.514160 8.740579 29 C 6.318622 9.429616 12.348534 6.092353 7.793252 30 C 6.798876 10.330680 13.539087 7.304115 8.773311 31 C 8.227311 11.721948 14.801708 8.527454 10.003800 32 H 2.781434 2.357090 6.084378 3.314282 4.139083 33 H 3.353845 3.895749 7.470161 2.605516 2.077626 34 H 3.475211 2.309154 6.371079 3.366068 2.063576 35 H 4.395668 4.985763 6.983085 2.537926 5.222316 36 H 4.792828 3.953891 5.492188 3.110953 5.218775 37 H 3.807224 4.640621 7.104801 3.857832 5.974244 38 H 5.275996 4.629495 6.440416 0.978115 2.462789 39 H 6.519092 4.506058 4.508953 2.339109 3.896138 40 H 6.953459 2.578650 2.616023 5.858760 5.248947 41 H 8.398248 5.207735 2.602850 4.774684 5.501421 42 H 5.941746 3.465076 6.164509 4.902962 2.137105 43 H 2.458085 6.836739 11.150907 6.243112 6.754721 44 H 8.099239 6.422305 7.213226 4.654514 3.141267 45 H 4.460954 8.715222 12.723933 7.101434 7.999193 46 H 4.925314 7.447266 10.203723 3.989867 5.989439 47 H 6.807331 10.869407 14.586898 8.555318 9.650917 48 H 7.140769 9.904130 12.468679 6.236260 8.083938 6 7 8 9 10 6 N 0.000000 7 N 5.091336 0.000000 8 N 6.958192 2.263724 0.000000 9 N 7.633109 10.635323 12.608790 0.000000 10 C 3.240262 3.009958 4.531473 10.396392 0.000000 11 C 2.504106 4.492922 5.982363 10.076065 1.572642 12 C 3.566555 2.446062 3.625695 10.404138 1.555422 13 C 4.692807 3.474087 4.457987 11.854979 1.542537 14 C 3.050492 5.429873 7.079442 10.143482 2.570061 15 C 1.298182 4.924718 6.526886 8.894939 2.576698 16 C 5.537548 4.357273 4.733548 12.950511 2.585604 17 C 5.532672 3.771448 4.794581 12.265949 2.559820 18 C 1.384324 6.010954 7.768199 6.884059 4.467455 19 C 6.873648 5.288876 5.296743 14.257129 3.879801 20 C 6.870250 4.803280 5.348284 13.627993 3.857592 21 C 6.048933 2.209455 1.325951 12.216625 3.628889 22 C 2.320137 6.531667 7.994668 7.797481 4.856442 23 C 7.426520 5.450460 5.562061 14.542812 4.347264 24 C 2.461847 6.697399 8.586073 5.409885 5.568063 25 C 6.400854 1.327376 1.358438 11.656245 4.163061 26 C 3.755693 7.883846 9.659775 4.843554 6.864719 27 C 2.838256 6.471431 8.542938 4.846807 5.615123 28 C 4.892332 8.724899 10.565979 3.518451 7.959424 29 C 4.226366 7.467979 9.551897 3.521238 6.906402 30 C 5.089077 8.545891 10.523538 2.596356 7.985694 31 C 6.487330 9.668057 11.648428 1.163970 9.303084 32 H 3.334677 5.010476 6.143782 10.966605 2.150742 33 H 2.933026 2.742839 4.174207 9.418348 2.165306 34 H 4.045909 3.318163 3.932662 11.087484 2.198709 35 H 2.826214 5.329314 7.218625 9.362322 2.845343 36 H 4.087159 5.565240 7.048316 11.108715 2.785482 37 H 3.283409 6.432119 8.037184 10.194963 3.518417 38 H 3.789547 1.955363 4.093500 9.699035 1.947385 39 H 5.312550 3.618575 5.026592 11.573649 2.720134 40 H 7.600218 6.119325 5.845838 15.090239 4.741283 41 H 7.617596 5.381895 5.939592 14.049523 4.727914 42 H 6.399731 3.239109 2.152532 12.829248 4.032850 43 H 3.362963 7.398790 8.745725 7.767970 5.879040 44 H 7.108885 2.106051 2.152872 11.809190 5.000807 45 H 4.118721 8.312896 9.932581 5.643975 7.164562 46 H 2.455535 5.721203 7.879238 5.665598 4.826091 47 H 5.858997 9.678200 11.442020 3.498388 8.941534 48 H 4.854204 7.586893 9.732288 3.503401 7.224481 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545965 0.000000 14 C 1.539760 3.927612 3.098629 0.000000 15 C 1.511943 2.923352 3.896612 2.497642 0.000000 16 C 3.176886 3.117261 1.397962 3.856927 4.507798 17 C 3.586201 3.662134 1.400478 3.651905 4.947123 18 C 3.693102 4.459649 5.944433 4.303325 2.231790 19 C 4.458003 4.424023 2.457947 4.878293 5.847121 20 C 4.761920 4.829535 2.447150 4.710301 6.199296 21 C 4.941082 2.548307 3.663143 6.170619 5.464749 22 C 3.934240 4.625564 6.236002 4.770284 2.452552 23 C 5.091411 5.112157 2.804804 5.214093 6.554170 24 C 4.957893 5.563965 7.076569 5.360065 3.595841 25 C 5.686745 3.495986 4.290468 6.627012 6.184583 26 C 6.194403 6.714479 8.378526 6.636018 4.748972 27 C 5.233979 5.791937 7.081811 5.410643 4.130385 28 C 7.386265 7.832966 9.479926 7.714770 5.997409 29 C 6.598500 7.055413 8.351322 6.685480 5.518911 30 C 7.568435 7.989987 9.476284 7.744370 6.327921 31 C 8.945427 9.309610 10.775915 9.054212 7.741596 32 H 1.093659 2.838214 2.639256 2.157248 2.111439 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781361 1.089329 2.839848 4.260679 3.137709 35 H 2.172721 4.201323 3.570766 1.090451 2.756849 36 H 2.180768 4.267718 2.729271 1.092730 3.453200 37 H 2.171507 4.724860 4.038340 1.093366 2.723372 38 H 3.236625 2.422258 2.762341 3.796260 3.771560 39 H 3.774075 3.895028 2.132920 3.656856 4.977989 40 H 5.167471 5.105780 3.433306 5.655372 6.482984 41 H 5.645316 5.738288 3.432396 5.414081 7.059273 42 H 5.129775 2.887603 3.960047 6.446130 5.647556 43 H 4.968837 5.511729 7.240146 5.807234 3.512405 44 H 6.537441 4.479823 5.093926 7.346991 7.024442 45 H 6.384028 6.906566 8.651705 6.939489 4.881943 46 H 4.577295 5.181739 6.231798 4.653702 3.718301 47 H 8.327265 8.741164 10.466011 8.688268 6.895608 48 H 7.057961 7.474630 8.593886 7.015690 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669892 6.866494 0.000000 19 C 1.387567 2.790647 8.032035 0.000000 20 C 2.761291 1.394608 8.201454 2.429627 0.000000 21 C 3.800903 4.352647 6.837763 4.569126 5.043405 22 C 6.691871 7.346468 1.374756 8.042666 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941566 7.844901 1.474387 9.298044 9.216253 25 C 4.952652 4.418296 7.270847 5.637834 5.159946 26 C 9.160864 9.208745 2.518006 10.530117 10.575909 27 C 8.135038 7.619904 2.489249 9.445291 8.997562 28 C 10.354931 10.202236 3.790253 11.718138 11.583954 29 C 9.456139 8.788636 3.771492 10.750167 10.157281 30 C 10.496202 10.022478 4.287724 11.826987 11.402477 31 C 11.842532 11.241072 5.720093 13.159600 12.612405 32 H 2.750745 3.857306 4.323177 3.978590 4.823996 33 H 4.149832 4.513289 3.628374 5.486154 5.771443 34 H 2.902048 4.139861 4.791179 4.181595 5.135335 35 H 4.588928 3.870983 4.121351 5.613336 5.026827 36 H 3.402005 3.024749 5.370345 4.186846 3.872564 37 H 4.571196 4.651742 4.315638 5.534685 5.600017 38 H 4.050793 2.940717 4.957541 5.114388 4.265019 39 H 3.355168 1.083173 6.667181 3.873757 2.151364 40 H 2.155750 3.873557 8.676216 1.082967 3.415447 41 H 3.845016 2.168451 8.975954 3.404313 1.083824 42 H 3.721621 4.830640 7.109794 4.414807 5.398659 43 H 7.612525 8.387921 2.218439 8.951162 9.636121 44 H 5.844308 4.979474 7.978423 6.428713 5.631613 45 H 9.289305 9.603523 2.749890 10.658841 10.943140 46 H 7.369376 6.657664 2.675478 8.636577 8.025430 47 H 11.288160 11.233562 4.665551 12.659250 12.613419 48 H 9.790282 8.865453 4.638582 11.031528 10.203225 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116599 8.889547 0.000000 24 C 7.804306 2.546449 9.844816 0.000000 25 C 2.096058 7.722286 5.704817 7.931749 0.000000 26 C 8.866464 3.040589 11.151281 1.406465 9.065494 27 C 7.928700 3.785775 9.802035 1.406135 7.695565 28 C 9.885582 4.426587 12.256478 2.431518 9.867180 29 C 9.051126 4.970837 11.038155 2.431243 8.620497 30 C 9.976750 5.237712 12.213617 2.813531 9.671264 31 C 11.193324 6.646523 13.486256 4.245916 10.733929 32 H 4.986683 4.229908 4.847646 5.704626 6.082915 33 H 3.212807 3.871118 6.152576 4.633059 3.882066 34 H 2.658149 4.642356 5.125879 6.040117 4.151327 35 H 6.441962 4.883770 5.769499 4.927684 6.570754 36 H 6.205534 5.795620 4.359811 6.424044 6.645261 37 H 7.051434 4.633136 5.967355 5.385282 7.643520 38 H 3.709965 5.718066 5.167900 5.629193 3.182080 39 H 4.733814 7.337591 3.378697 7.476976 4.359055 40 H 5.075426 8.535162 2.164661 10.006489 6.379551 41 H 5.829389 9.484963 2.145790 9.896374 5.632472 42 H 1.080850 6.991692 5.196268 8.194221 3.154959 43 H 7.673278 1.079819 9.861369 2.953570 8.536798 44 H 3.140450 8.543298 6.307224 8.497083 1.081039 45 H 9.046931 2.744150 11.396704 2.166607 9.473598 46 H 7.308774 4.047833 8.896034 2.148702 6.968487 47 H 10.748585 5.087280 13.247584 3.414328 10.790027 48 H 9.353567 5.911639 11.188419 3.414062 8.690957 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101088 7.535761 8.417274 33 H 5.733651 4.909772 6.823698 6.145380 7.008899 34 H 7.083218 6.476355 8.293762 7.780463 8.610062 35 H 6.262554 4.725544 7.206745 5.914079 7.064965 36 H 7.717615 6.398441 8.780434 7.641869 8.755377 37 H 6.541026 5.591911 7.645916 6.848170 7.787933 38 H 6.965597 5.254126 7.809381 6.323609 7.537067 39 H 8.870149 7.072727 9.756053 8.148996 9.442404 40 H 11.179358 10.263175 12.416475 11.595523 12.615828 41 H 11.280758 9.549379 12.217295 10.632488 11.929661 42 H 9.188357 8.482209 10.289107 9.661899 10.512507 43 H 2.932052 4.329674 4.271319 5.333230 5.317428 44 H 9.627909 8.110033 10.316003 8.910158 9.992687 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324194 3.271139 0.000000 34 H 9.969285 2.632003 1.779505 0.000000 35 H 8.310310 3.063919 4.262853 4.761371 0.000000 36 H 10.038574 2.504685 4.730626 4.559518 1.776004 37 H 9.102763 2.483431 4.864426 4.903145 1.774367 38 H 8.700171 4.050710 2.602133 3.472968 3.491861 39 H 10.592168 4.314122 4.552818 4.598602 3.559422 40 H 13.975278 4.506082 6.160864 4.660344 6.484495 41 H 13.077539 5.801480 6.627302 6.136243 5.586582 42 H 11.776149 4.948302 3.598870 2.560377 6.873850 43 H 6.655945 5.164325 4.722174 5.433226 5.936489 44 H 10.955810 7.016602 4.777118 5.203773 7.172626 45 H 4.590951 6.867870 5.948301 7.113305 6.724852 46 H 4.608234 5.582590 4.415838 5.965808 3.871709 47 H 2.679506 8.980833 7.715784 9.136452 8.224853 48 H 2.681522 8.061402 6.627391 8.296537 6.131087 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830392 0.000000 39 H 3.164186 4.713440 2.454629 0.000000 40 H 4.993425 6.183442 6.090257 4.956631 0.000000 41 H 4.535131 6.302390 4.815636 2.503486 4.302639 42 H 6.467758 7.226500 4.536980 5.388227 4.703647 43 H 6.827654 5.588287 6.718533 8.400799 9.375092 44 H 7.335242 8.394379 3.709959 4.758059 7.205010 45 H 8.026144 6.748355 7.500526 9.376265 11.218938 46 H 5.569769 4.982435 4.337197 6.054017 9.507587 47 H 9.765315 8.558168 8.841848 10.813931 13.319412 48 H 7.888281 7.263621 6.398445 8.119437 11.935394 41 42 43 44 45 41 H 0.000000 42 H 6.273388 0.000000 43 H 10.531266 7.666845 0.000000 44 H 5.920350 4.170251 9.359233 0.000000 45 H 11.718157 9.246055 2.271329 10.118307 0.000000 46 H 8.531341 7.926973 4.798471 7.359505 4.300287 47 H 13.268172 11.104847 4.721840 11.245056 2.456556 48 H 10.575593 10.055068 6.354235 8.859976 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694280 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6562354627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000001 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3577. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3163 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000146 -0.000000663 -0.000000621 2 9 0.000000379 -0.000000741 -0.000000614 3 9 -0.000000155 -0.000000135 -0.000000174 4 8 0.000000247 0.000000657 -0.000000007 5 7 -0.000000522 0.000000004 0.000000607 6 7 0.000000106 0.000000096 -0.000000332 7 7 0.000000161 -0.000000151 0.000000554 8 7 -0.000000450 -0.000000711 0.000001636 9 7 -0.000000167 0.000001194 0.000000131 10 6 -0.000000110 -0.000000154 -0.000000074 11 6 0.000000075 -0.000000072 -0.000000417 12 6 -0.000000063 -0.000000619 0.000000284 13 6 -0.000000207 -0.000000091 0.000000197 14 6 0.000000101 0.000000176 -0.000000839 15 6 0.000000175 -0.000000312 -0.000000300 16 6 0.000000321 -0.000000493 0.000000269 17 6 -0.000000051 0.000000311 -0.000000046 18 6 0.000000069 -0.000000070 -0.000000400 19 6 0.000000105 -0.000000489 -0.000000151 20 6 -0.000000026 0.000000334 -0.000000055 21 6 -0.000000220 -0.000000587 0.000001174 22 6 0.000000178 -0.000000717 -0.000000471 23 6 0.000000111 -0.000000035 -0.000000105 24 6 0.000000063 0.000000148 -0.000000265 25 6 -0.000000155 -0.000000479 0.000001626 26 6 0.000000139 -0.000000001 -0.000000306 27 6 -0.000000001 0.000000577 -0.000000194 28 6 -0.000000003 0.000000271 -0.000000247 29 6 0.000000007 0.000000839 0.000000006 30 6 -0.000000062 0.000000703 -0.000000098 31 6 -0.000000137 0.000000945 0.000000038 32 1 0.000000054 -0.000000450 -0.000000512 33 1 -0.000000061 -0.000000401 0.000000354 34 1 -0.000000109 -0.000000830 0.000000294 35 1 0.000000087 0.000000547 -0.000000623 36 1 0.000000160 0.000000306 -0.000000809 37 1 0.000000223 0.000000187 -0.000001082 38 1 0.000000003 0.000000500 0.000000388 39 1 -0.000000177 0.000000536 0.000000171 40 1 0.000000135 -0.000000794 -0.000000228 41 1 -0.000000082 0.000000617 0.000000053 42 1 -0.000000118 -0.000000935 0.000000828 43 1 0.000000223 -0.000000834 -0.000000525 44 1 -0.000000389 0.000000153 0.000001572 45 1 0.000000141 -0.000000327 -0.000000442 46 1 -0.000000040 0.000000687 -0.000000096 47 1 0.000000043 0.000000143 -0.000000250 48 1 -0.000000147 0.000001163 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001636 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001031 RMS 0.000000146 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -2.23D-11 DEPred=-2.56D-11 R= 8.69D-01 Trust test= 8.69D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.39043498D-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= 1.53843712D-03 Quartic linear search produced a step of -0.25752. Iteration 1 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 -0.00000 0.00000 -0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 -0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 -0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 0.00000 -0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 -0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 -0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 -0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 -0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 -0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 -0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 -0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 0.00000 -0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 -0.00000 0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 -0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 -0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 -0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 -0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 -0.00000 -0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 -0.00000 -0.00000 -0.00000 1.90826 A14 1.92919 -0.00000 -0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 -0.00000 -0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 -0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 -0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 -0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 -0.00000 0.00000 -0.00000 1.87405 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 0.00000 -0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 -0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 -0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 -0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 -0.00000 0.00000 0.00000 1.90027 A34 1.89688 0.00000 0.00000 -0.00000 0.00000 1.89688 A35 1.89062 0.00000 -0.00000 0.00000 0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 -0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 -0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 -0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 -0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 -0.00000 0.00000 0.00000 1.99791 A46 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A47 2.21070 -0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 -0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 -0.00000 -0.00000 0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 -0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 0.00000 -0.00000 0.00000 0.00000 2.20874 A57 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 0.00000 -0.00000 0.00000 0.00000 2.10527 A59 2.25020 0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 -0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 -0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 -0.00000 0.00000 0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 -0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 -0.00000 0.00000 0.00000 2.07239 A72 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 -0.00000 0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 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-0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00275 0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 0.00000 -0.00000 0.00000 0.00000 0.00141 D122 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 0.00000 -0.00000 0.00000 0.00000 -3.14117 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.013398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801119 2.573679 2 9 0 -3.571807 -1.088430 1.762074 3 9 0 -7.055751 -1.114366 -1.388152 4 8 0 -0.881489 0.248943 -1.298829 5 7 0 -2.097703 2.061160 0.693424 6 7 0 1.545452 -1.031313 0.247034 7 7 0 -1.780926 2.763222 -0.430099 8 7 0 -3.429280 3.811261 0.714013 9 7 0 8.644193 1.043165 -1.642083 10 6 0 -1.567084 -0.226783 -0.158139 11 6 0 -0.895874 -1.588486 0.252282 12 6 0 -1.417779 0.807718 0.993750 13 6 0 -3.056454 -0.467855 -0.479200 14 6 0 -0.813844 -2.555119 -0.943442 15 6 0 0.473757 -1.417731 0.869471 16 6 0 -3.985247 -0.883654 0.479316 17 6 0 -3.549055 -0.283567 -1.777168 18 6 0 2.657256 -1.002413 1.071299 19 6 0 -5.327662 -1.107736 0.209037 20 6 0 -4.888875 -0.495680 -2.100929 21 6 0 -3.082347 2.703244 1.354389 22 6 0 2.414600 -1.387416 2.368545 23 6 0 -5.757327 -0.904325 -1.097024 24 6 0 3.950187 -0.573004 0.507602 25 6 0 -2.610177 3.797926 -0.369613 26 6 0 5.138503 -0.616865 1.258684 27 6 0 4.007932 -0.103684 -0.816641 28 6 0 6.344651 -0.202580 0.711577 29 6 0 5.210071 0.312457 -1.373779 30 6 0 6.390330 0.267274 -0.612929 31 6 0 7.633471 0.695262 -1.181397 32 1 0 -1.542247 -2.027660 1.017408 33 1 0 -0.355621 1.018416 1.134294 34 1 0 -1.835905 0.425661 1.924257 35 1 0 -0.157223 -2.147940 -1.712947 36 1 0 -1.803879 -2.721151 -1.375093 37 1 0 -0.415022 -3.519413 -0.617055 38 1 0 -1.049489 1.210158 -1.366281 39 1 0 -2.849499 0.027225 -2.543519 40 1 0 -6.008119 -1.427826 0.988356 41 1 0 -5.258932 -0.349826 -3.109125 42 1 0 -3.501935 2.336903 2.280660 43 1 0 3.102664 -1.446869 3.198631 44 1 0 -2.616105 4.564908 -1.131420 45 1 0 5.127397 -0.983456 2.279575 46 1 0 3.094372 -0.069902 -1.398019 47 1 0 7.254737 -0.242029 1.300094 48 1 0 5.242790 0.674111 -2.395792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456569 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676217 4.288998 6.323615 0.000000 5 N 5.154877 3.637982 6.244931 2.955060 0.000000 6 N 2.575969 5.337130 8.755652 3.149411 4.799504 7 N 6.022547 4.779969 6.616444 2.808074 1.362183 8 N 7.241504 5.012557 6.467782 4.820050 2.199176 9 N 9.388877 12.859341 15.849533 9.564896 11.039894 10 C 3.913952 2.906642 5.694401 1.413340 2.498280 11 C 2.854687 3.112900 6.392175 2.404640 3.867676 12 C 3.742952 2.970781 6.415185 2.419867 1.457260 13 C 5.059760 2.382019 4.151933 2.432296 2.947909 14 C 3.923033 4.132476 6.421444 2.827302 5.063364 15 C 1.768805 4.155932 7.866536 3.052215 4.329675 16 C 5.260094 1.363207 3.601203 3.752051 3.504368 17 C 6.303252 3.629678 3.624705 2.761934 3.702430 18 C 2.554503 6.267838 10.020177 4.439156 5.669030 19 C 6.559977 2.344211 2.353157 4.886992 4.550733 20 C 7.441397 4.124174 2.363510 4.154151 4.704942 21 C 6.039649 3.844811 6.154967 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195334 5.921113 23 C 7.526503 3.603448 1.347137 5.014434 5.039112 24 C 4.000753 7.643282 11.181128 5.223397 6.599267 25 C 7.163504 5.417130 6.703071 4.055500 2.099770 26 C 4.730119 8.737579 12.488118 6.597788 7.736538 27 C 4.997735 8.066719 11.124441 4.925778 6.651739 28 C 6.107512 10.011215 13.594521 7.514167 8.740606 29 C 6.318622 9.429605 12.348539 6.092352 7.793257 30 C 6.798875 10.330671 13.539092 7.304118 8.773329 31 C 8.227311 11.721939 14.801715 8.527458 10.003819 32 H 2.781435 2.357073 6.084370 3.314284 4.139076 33 H 3.353833 3.895737 7.470157 2.605516 2.077627 34 H 3.475197 2.309141 6.371070 3.366068 2.063576 35 H 4.395673 4.985751 6.983083 2.537932 5.222318 36 H 4.792831 3.953880 5.492185 3.110961 5.218773 37 H 3.807231 4.640606 7.104796 3.857837 5.974242 38 H 5.275988 4.629493 6.440425 0.978115 2.462791 39 H 6.519094 4.506057 4.508953 2.339119 3.896138 40 H 6.953442 2.578652 2.616024 5.858763 5.248939 41 H 8.398245 5.207735 2.602850 4.774694 5.501418 42 H 5.941729 3.465072 6.164499 4.902964 2.137105 43 H 2.458086 6.836720 11.150899 6.243108 6.754713 44 H 8.099227 6.422298 7.213219 4.654511 3.141266 45 H 4.460954 8.715216 12.723933 7.101443 7.999227 46 H 4.925314 7.447251 10.203725 3.989859 5.989425 47 H 6.807331 10.869401 14.586902 8.555327 9.650951 48 H 7.140768 9.904117 12.468685 6.236256 8.083935 6 7 8 9 10 6 N 0.000000 7 N 5.091346 0.000000 8 N 6.958201 2.263725 0.000000 9 N 7.633109 10.635347 12.608818 0.000000 10 C 3.240265 3.009954 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566562 2.446061 3.625694 10.404151 1.555421 13 C 4.692808 3.474082 4.457981 11.854984 1.542536 14 C 3.050491 5.429873 7.079439 10.143481 2.570062 15 C 1.298182 4.924718 6.526885 8.894939 2.576698 16 C 5.537544 4.357266 4.733541 12.950511 2.585602 17 C 5.532678 3.771445 4.794575 12.265959 2.559821 18 C 1.384324 6.010962 7.768206 6.884058 4.467457 19 C 6.873644 5.288870 5.296734 14.257130 3.879799 20 C 6.870254 4.803276 5.348276 13.628005 3.857593 21 C 6.048941 2.209456 1.325951 12.216647 3.628888 22 C 2.320137 6.531665 7.994664 7.797480 4.856440 23 C 7.426520 5.450455 5.562052 14.542819 4.347263 24 C 2.461847 6.697413 8.586088 5.409884 5.568066 25 C 6.400864 1.327376 1.358438 11.656274 4.163057 26 C 3.755691 7.883875 9.659808 4.843554 6.864726 27 C 2.838258 6.471433 8.542940 4.846807 5.615121 28 C 4.892331 8.724930 10.566014 3.518450 7.959431 29 C 4.226367 7.467986 9.551905 3.521238 6.906402 30 C 5.089077 8.545912 10.523562 2.596356 7.985698 31 C 6.487330 9.668081 11.648454 1.163970 9.303088 32 H 3.334677 5.010469 6.143773 10.966606 2.150741 33 H 2.933036 2.742839 4.174207 9.418362 2.165306 34 H 4.045914 3.318163 3.932661 11.087495 2.198709 35 H 2.826214 5.329317 7.218626 9.362324 2.845343 36 H 4.087159 5.565239 7.048312 11.108716 2.785483 37 H 3.283405 6.432118 8.037181 10.194959 3.518417 38 H 3.789552 1.955363 4.093503 9.699043 1.947386 39 H 5.312560 3.618573 5.026589 11.573664 2.720137 40 H 7.600212 6.119318 5.845829 15.090237 4.741281 41 H 7.617603 5.381893 5.939584 14.049538 4.727916 42 H 6.399737 3.239110 2.152532 12.829268 4.032850 43 H 3.362963 7.398784 8.745717 7.767968 5.879036 44 H 7.108895 2.106050 2.152872 11.809224 5.000803 45 H 4.118718 8.312933 9.932624 5.643975 7.164572 46 H 2.455538 5.721189 7.879223 5.665598 4.826085 47 H 5.858996 9.678238 11.442065 3.498388 8.941544 48 H 4.854206 7.586892 9.732287 3.503401 7.224479 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098628 0.000000 15 C 1.511943 2.923351 3.896610 2.497643 0.000000 16 C 3.176878 3.117254 1.397962 3.856920 4.507791 17 C 3.586202 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459653 5.944433 4.303325 2.231790 19 C 4.457997 4.424017 2.457947 4.878286 5.847114 20 C 4.761919 4.829533 2.447150 4.710302 6.199296 21 C 4.941078 2.548306 3.663139 6.170617 5.464747 22 C 3.934240 4.625560 6.235999 4.770287 2.452552 23 C 5.091407 5.112153 2.804804 5.214090 6.554167 24 C 4.957893 5.563973 7.076571 5.360065 3.595841 25 C 5.686741 3.495985 4.290461 6.627010 6.184582 26 C 6.194401 6.714497 8.378531 6.636010 4.748971 27 C 5.233981 5.791935 7.081811 5.410650 4.130386 28 C 7.386264 7.832985 9.479932 7.714763 5.997409 29 C 6.598502 7.055415 8.351323 6.685486 5.518912 30 C 7.568435 7.989998 9.476288 7.744370 6.327921 31 C 8.945428 9.309621 10.775919 9.054211 7.741596 32 H 1.093659 2.838208 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158979 2.587047 34 H 2.781357 1.089330 2.839845 4.260675 3.137707 35 H 2.172721 4.201324 3.570764 1.090451 2.756850 36 H 2.180768 4.267717 2.729269 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723372 38 H 3.236627 2.422259 2.762345 3.796266 3.771560 39 H 3.774079 3.895031 2.132920 3.656862 4.977995 40 H 5.167462 5.105772 3.433306 5.655362 6.482974 41 H 5.645317 5.738287 3.432396 5.414084 7.059275 42 H 5.129772 2.887603 3.960044 6.446127 5.647554 43 H 4.968837 5.511722 7.240142 5.807238 3.512405 44 H 6.537437 4.479822 5.093918 7.346990 7.024442 45 H 6.384025 6.906590 8.651711 6.939474 4.881941 46 H 4.577298 5.181727 6.231795 4.653719 3.718303 47 H 8.327263 8.741187 10.466019 8.688258 6.895607 48 H 7.057963 7.474626 8.593886 7.015701 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800897 4.352643 6.837769 4.569118 5.043399 22 C 6.691861 7.346468 1.374756 8.042656 8.608840 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844907 1.474387 9.298040 9.216258 25 C 4.952644 4.418289 7.270854 5.637826 5.159939 26 C 9.160863 9.208754 2.518005 10.530115 10.575916 27 C 8.135033 7.619909 2.489249 9.445287 8.997568 28 C 10.354931 10.202246 3.790253 11.718137 11.583963 29 C 9.456136 8.788643 3.771492 10.750166 10.157290 30 C 10.496201 10.022487 4.287724 11.826987 11.402487 31 C 11.842532 11.241082 5.720093 13.159601 12.612416 32 H 2.750735 3.857304 4.323177 3.978579 4.823993 33 H 4.149826 4.513291 3.628380 5.486148 5.771442 34 H 2.902039 4.139859 4.791182 4.181585 5.135330 35 H 4.588921 3.870986 4.121353 5.613331 5.026830 36 H 3.401998 3.024751 5.370346 4.186839 3.872565 37 H 4.571188 4.651744 4.315636 5.534676 5.600018 38 H 4.050796 2.940726 4.957542 5.114394 4.265029 39 H 3.355168 1.083172 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721615 4.830637 7.109798 4.414798 5.398653 43 H 7.612514 8.387921 2.218439 8.951150 9.636119 44 H 5.844300 4.979467 7.978432 6.428705 5.631605 45 H 9.289304 9.603532 2.749889 10.658838 10.943146 46 H 7.369368 6.657667 2.675478 8.636573 8.025435 47 H 11.288161 11.233573 4.665551 12.659250 12.613429 48 H 9.790278 8.865460 4.638582 11.031526 10.203234 21 22 23 24 25 21 C 0.000000 22 C 6.926647 0.000000 23 C 5.116591 8.889541 0.000000 24 C 7.804318 2.546449 9.844817 0.000000 25 C 2.096058 7.722283 5.704809 7.931765 0.000000 26 C 8.866492 3.040590 11.151283 1.406465 9.065527 27 C 7.928700 3.785774 9.802037 1.406135 7.695567 28 C 9.885612 4.426588 12.256482 2.431518 9.867216 29 C 9.051131 4.970836 11.038159 2.431243 8.620506 30 C 9.976769 5.237711 12.213622 2.813531 9.671289 31 C 11.193345 6.646522 13.486262 4.245916 10.733957 32 H 4.986674 4.229909 4.847639 5.704626 6.082907 33 H 3.212806 3.871114 6.152572 4.633070 3.882065 34 H 2.658148 4.642352 5.125871 6.040124 4.151326 35 H 6.441963 4.883774 5.769497 4.927685 6.570756 36 H 6.205531 5.795622 4.359808 6.424044 6.645259 37 H 7.051431 4.633140 5.967350 5.385279 7.643518 38 H 3.709968 5.718062 5.167908 5.629197 3.182080 39 H 4.733813 7.337597 3.378697 7.476988 4.359051 40 H 5.075417 8.535148 2.164661 10.006483 6.379543 41 H 5.829383 9.484964 2.145790 9.896382 5.632465 42 H 1.080850 6.991686 5.196259 8.194231 3.154959 43 H 7.673268 1.079819 9.861361 2.953569 8.536790 44 H 3.140449 8.543296 6.307216 8.497101 1.081039 45 H 9.046968 2.744151 11.396706 2.166606 9.473640 46 H 7.308759 4.047831 8.896035 2.148702 6.968471 47 H 10.748623 5.087280 13.247589 3.414328 10.790073 48 H 9.353564 5.911638 11.188424 3.414062 8.690956 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832349 6.153854 8.101087 7.535763 8.417275 33 H 5.733674 4.909771 6.823720 6.145383 7.008912 34 H 7.083235 6.476353 8.293779 7.780464 8.610072 35 H 6.262547 4.725555 7.206740 5.914088 7.064966 36 H 7.717608 6.398449 8.780429 7.641876 8.755378 37 H 6.541011 5.591920 7.645902 6.848177 7.787929 38 H 6.965609 5.254122 7.809394 6.323608 7.537074 39 H 8.870163 7.072737 9.756068 8.149007 9.442417 40 H 11.179353 10.263169 12.416471 11.595518 12.615824 41 H 11.280768 9.549389 12.217306 10.632500 11.929673 42 H 9.188382 8.482208 10.289133 9.661902 10.512523 43 H 2.932054 4.329672 4.271319 5.333228 5.317426 44 H 9.627945 8.110037 10.316042 8.910169 9.992716 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324208 3.271136 0.000000 34 H 9.969295 2.631994 1.779506 0.000000 35 H 8.310311 3.063919 4.262857 4.761369 0.000000 36 H 10.038575 2.504684 4.730628 4.559513 1.776005 37 H 9.102759 2.483432 4.864427 4.903140 1.774367 38 H 8.700178 4.050710 2.602132 3.472970 3.491867 39 H 10.592182 4.314124 4.552823 4.598602 3.559430 40 H 13.975275 4.506069 6.160855 4.660332 6.484488 41 H 13.077553 5.801478 6.627303 6.136238 5.586587 42 H 11.776167 4.948293 3.598869 2.560377 6.873850 43 H 6.655943 5.164325 4.722166 5.433218 5.936494 44 H 10.955842 7.016594 4.777117 5.203771 7.172628 45 H 4.590951 6.867866 5.948331 7.113328 6.724839 46 H 4.608234 5.582594 4.415824 5.965797 3.871730 47 H 2.679506 8.980831 7.715812 9.136473 8.224844 48 H 2.681522 8.061405 6.627387 8.296534 6.131100 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003046 4.830396 0.000000 39 H 3.164192 4.713447 2.454640 0.000000 40 H 4.993417 6.183430 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815648 2.503486 4.302640 42 H 6.467754 7.226495 4.536984 5.388227 4.703637 43 H 6.827658 5.588293 6.718526 8.400803 9.375076 44 H 7.335240 8.394378 3.709958 4.758053 7.205003 45 H 8.026130 6.748330 7.500542 9.376278 11.218932 46 H 5.569786 4.982457 4.337182 6.054025 9.507581 47 H 9.765305 8.558148 8.841864 10.813946 13.319408 48 H 7.888294 7.263635 6.398439 8.119448 11.935391 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531266 7.666834 0.000000 44 H 5.920343 4.170250 9.359227 0.000000 45 H 11.718165 9.246089 2.271334 10.118352 0.000000 46 H 8.531350 7.926958 4.798468 7.359490 4.300287 47 H 13.268185 11.104881 4.721841 11.245106 2.456557 48 H 10.575607 10.055064 6.354232 8.859976 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694289 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6568311202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3409 3228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3163 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000205 -0.000000801 -0.000000621 2 9 -0.000000008 -0.000000900 -0.000000023 3 9 0.000000043 -0.000000090 -0.000000111 4 8 -0.000000220 0.000000184 0.000000166 5 7 -0.000000023 -0.000000486 0.000000993 6 7 0.000000018 0.000000041 -0.000000295 7 7 -0.000000396 0.000000030 0.000001069 8 7 -0.000000199 -0.000000454 0.000001234 9 7 -0.000000212 0.000001179 0.000000143 10 6 0.000000006 -0.000000103 0.000000117 11 6 0.000000153 -0.000000187 -0.000000520 12 6 -0.000000020 -0.000000365 0.000000306 13 6 0.000000090 -0.000000040 -0.000000315 14 6 0.000000183 0.000000266 -0.000000782 15 6 0.000000150 -0.000000187 -0.000000453 16 6 0.000000000 -0.000000457 -0.000000277 17 6 0.000000030 0.000000311 0.000000184 18 6 0.000000039 -0.000000110 -0.000000368 19 6 0.000000058 -0.000000483 -0.000000139 20 6 -0.000000063 0.000000294 0.000000050 21 6 -0.000000102 -0.000000768 0.000000858 22 6 0.000000223 -0.000000642 -0.000000501 23 6 0.000000094 -0.000000067 -0.000000119 24 6 0.000000075 0.000000108 -0.000000267 25 6 -0.000000408 0.000000147 0.000001329 26 6 0.000000095 0.000000075 -0.000000333 27 6 -0.000000040 0.000000499 -0.000000186 28 6 -0.000000036 0.000000210 -0.000000173 29 6 -0.000000103 0.000000841 -0.000000008 30 6 -0.000000064 0.000000695 -0.000000069 31 6 0.000000066 0.000001019 -0.000000042 32 1 0.000000279 -0.000000473 -0.000000616 33 1 -0.000000055 -0.000000363 0.000000385 34 1 0.000000054 -0.000000736 0.000000197 35 1 0.000000118 0.000000542 -0.000000668 36 1 0.000000169 0.000000320 -0.000000805 37 1 0.000000239 0.000000157 -0.000001120 38 1 -0.000000181 0.000000321 0.000000503 39 1 -0.000000041 0.000000626 0.000000118 40 1 0.000000123 -0.000000791 -0.000000251 41 1 -0.000000073 0.000000604 0.000000083 42 1 -0.000000117 -0.000001002 0.000000925 43 1 0.000000225 -0.000000827 -0.000000535 44 1 -0.000000397 0.000000171 0.000001609 45 1 0.000000129 -0.000000342 -0.000000401 46 1 -0.000000038 0.000000701 -0.000000079 47 1 0.000000061 0.000000138 -0.000000259 48 1 -0.000000130 0.000001193 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001609 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000072 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 3.23D-11 DEPred=-2.01D-12 R=-1.60D+01 Trust test=-1.60D+01 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-6.37902472D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -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 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.891350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801154 2.573666 2 9 0 -3.571813 -1.088434 1.762076 3 9 0 -7.055757 -1.114347 -1.388151 4 8 0 -0.881494 0.248940 -1.298829 5 7 0 -2.097695 2.061157 0.693432 6 7 0 1.545450 -1.031314 0.247031 7 7 0 -1.780919 2.763222 -0.430091 8 7 0 -3.429266 3.811263 0.714028 9 7 0 8.644189 1.043177 -1.642080 10 6 0 -1.567086 -0.226787 -0.158138 11 6 0 -0.895876 -1.588493 0.252274 12 6 0 -1.417774 0.807712 0.993752 13 6 0 -3.056457 -0.467854 -0.479198 14 6 0 -0.813845 -2.555117 -0.943456 15 6 0 0.473757 -1.417742 0.869464 16 6 0 -3.985251 -0.883653 0.479318 17 6 0 -3.549057 -0.283560 -1.777165 18 6 0 2.657254 -1.002422 1.071295 19 6 0 -5.327667 -1.107729 0.209038 20 6 0 -4.888878 -0.495667 -2.100926 21 6 0 -3.082336 2.703242 1.354400 22 6 0 2.414601 -1.387445 2.368535 23 6 0 -5.757331 -0.904312 -1.097023 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610166 3.797928 -0.369600 26 6 0 5.138489 -0.616801 1.258706 27 6 0 4.007941 -0.103742 -0.816662 28 6 0 6.344636 -0.202513 0.711599 29 6 0 5.210079 0.312402 -1.373799 30 6 0 6.390327 0.267281 -0.612928 31 6 0 7.633468 0.695272 -1.181394 32 1 0 -1.542247 -2.027673 1.017398 33 1 0 -0.355614 1.018407 1.134293 34 1 0 -1.835897 0.425654 1.924259 35 1 0 -0.157223 -2.147934 -1.712957 36 1 0 -1.803880 -2.721144 -1.375110 37 1 0 -0.415027 -3.519415 -0.617076 38 1 0 -1.049492 1.210156 -1.366278 39 1 0 -2.849500 0.027232 -2.543514 40 1 0 -6.008125 -1.427819 0.988356 41 1 0 -5.258935 -0.349808 -3.109121 42 1 0 -3.501922 2.336901 2.280671 43 1 0 3.102668 -1.446916 3.198618 44 1 0 -2.616093 4.564913 -1.131404 45 1 0 5.127374 -0.983339 2.279615 46 1 0 3.094390 -0.070006 -1.398056 47 1 0 7.254712 -0.241912 1.300134 48 1 0 5.242807 0.674011 -2.395828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456580 0.000000 3 F 8.782205 4.697069 0.000000 4 O 4.676223 4.289001 6.323610 0.000000 5 N 5.154890 3.637987 6.244934 2.955060 0.000000 6 N 2.575968 5.337135 8.755654 3.149411 4.799495 7 N 6.022560 4.779974 6.616444 2.808075 1.362184 8 N 7.241518 5.012559 6.467784 4.820050 2.199176 9 N 9.388879 12.859345 15.849533 9.564898 11.039881 10 C 3.913957 2.906646 5.694401 1.413340 2.498281 11 C 2.854686 3.112909 6.392178 2.404639 3.867678 12 C 3.742963 2.970787 6.415187 2.419867 1.457261 13 C 5.059764 2.382020 4.151933 2.432294 2.947912 14 C 3.923028 4.132487 6.421451 2.827296 5.063365 15 C 1.768805 4.155940 7.866539 3.052217 4.329675 16 C 5.260100 1.363208 3.601203 3.752050 3.504371 17 C 6.303254 3.629678 3.624705 2.761929 3.702431 18 C 2.554503 6.267843 10.020179 4.439159 5.669024 19 C 6.559983 2.344210 2.353157 4.886990 4.550736 20 C 7.441399 4.124174 2.363510 4.154145 4.704943 21 C 6.039662 3.844814 6.154970 4.231658 1.348581 22 C 1.725638 6.024480 10.191906 5.195341 5.921118 23 C 7.526507 3.603447 1.347137 5.014429 5.039115 24 C 4.000754 7.643286 11.181130 5.223399 6.599256 25 C 7.163518 5.417134 6.703072 4.055501 2.099770 26 C 4.730118 8.737573 12.488116 6.597779 7.736495 27 C 4.997736 8.066733 11.124447 4.925794 6.651763 28 C 6.107512 10.011210 13.594518 7.514159 8.740565 29 C 6.318623 9.429617 12.348544 6.092365 7.793275 30 C 6.798876 10.330675 13.539093 7.304120 8.773316 31 C 8.227312 11.721943 14.801715 8.527460 10.003806 32 H 2.781433 2.357086 6.084374 3.314283 4.139083 33 H 3.353848 3.895745 7.470159 2.605516 2.077626 34 H 3.475209 2.309149 6.371075 3.366068 2.063575 35 H 4.395667 4.985762 6.983092 2.537927 5.222316 36 H 4.792828 3.953892 5.492192 3.110950 5.218773 37 H 3.807224 4.640618 7.104801 3.857833 5.974243 38 H 5.275996 4.629494 6.440420 0.978115 2.462790 39 H 6.519093 4.506057 4.508953 2.339112 3.896137 40 H 6.953450 2.578651 2.616024 5.858761 5.248943 41 H 8.398247 5.207735 2.602850 4.774687 5.501418 42 H 5.941743 3.465075 6.164504 4.902964 2.137105 43 H 2.458085 6.836729 11.150903 6.243117 6.754725 44 H 8.099240 6.422301 7.213219 4.654513 3.141267 45 H 4.460954 8.715203 12.723928 7.101428 7.999160 46 H 4.925315 7.447274 10.203735 3.989890 5.989484 47 H 6.807331 10.869391 14.586896 8.555314 9.650893 48 H 7.140770 9.904136 12.468693 6.236277 8.083976 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958192 2.263724 0.000000 9 N 7.633109 10.635335 12.608801 0.000000 10 C 3.240263 3.009956 4.531472 10.396395 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566554 2.446062 3.625695 10.404141 1.555421 13 C 4.692808 3.474084 4.457984 11.854983 1.542537 14 C 3.050494 5.429871 7.079440 10.143481 2.570061 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537546 4.357269 4.733544 12.950512 2.585603 17 C 5.532676 3.771445 4.794577 12.265958 2.559820 18 C 1.384325 6.010957 7.768200 6.884059 4.467456 19 C 6.873647 5.288872 5.296737 14.257131 3.879800 20 C 6.870254 4.803275 5.348278 13.628003 3.857593 21 C 6.048932 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531671 7.994670 7.797482 4.856443 23 C 7.426521 5.450455 5.562054 14.542819 4.347263 24 C 2.461847 6.697403 8.586076 5.409885 5.568065 25 C 6.400855 1.327376 1.358438 11.656258 4.163060 26 C 3.755694 7.883831 9.659754 4.843554 6.864714 27 C 2.838255 6.471461 8.542969 4.846807 5.615133 28 C 4.892333 8.724889 10.565963 3.518451 7.959421 29 C 4.226366 7.468008 9.551928 3.521238 6.906411 30 C 5.089077 8.545900 10.523546 2.596356 7.985697 31 C 6.487330 9.668068 11.648438 1.163970 9.303087 32 H 3.334677 5.010475 6.143781 10.966605 2.150742 33 H 2.933025 2.742839 4.174207 9.418350 2.165306 34 H 4.045907 3.318163 3.932662 11.087485 2.198709 35 H 2.826215 5.329313 7.218625 9.362321 2.845343 36 H 4.087160 5.565236 7.048313 11.108714 2.785481 37 H 3.283412 6.432118 8.037183 10.194963 3.518417 38 H 3.789548 1.955363 4.093502 9.699041 1.947386 39 H 5.312556 3.618572 5.026590 11.573661 2.720134 40 H 7.600216 6.119321 5.845832 15.090239 4.741282 41 H 7.617602 5.381891 5.939585 14.049536 4.727915 42 H 6.399729 3.239110 2.152531 12.829253 4.032851 43 H 3.362963 7.398798 8.745730 7.767971 5.879041 44 H 7.108887 2.106050 2.152872 11.809207 5.000805 45 H 4.118724 8.312866 9.932540 5.643974 7.164552 46 H 2.455532 5.721256 7.879292 5.665598 4.826109 47 H 5.858998 9.678178 11.441990 3.498389 8.941527 48 H 4.854202 7.586939 9.732338 3.503401 7.224495 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896612 2.497643 0.000000 16 C 3.176884 3.117258 1.397962 3.856928 4.507795 17 C 3.586202 3.662134 1.400478 3.651907 4.947124 18 C 3.693102 4.459647 5.944433 4.303326 2.231790 19 C 4.458002 4.424020 2.457947 4.878295 5.847118 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941081 2.548306 3.663141 6.170619 5.464747 22 C 3.934240 4.625564 6.236001 4.770285 2.452552 23 C 5.091410 5.112154 2.804804 5.214095 6.554169 24 C 4.957893 5.563964 7.076570 5.360067 3.595841 25 C 5.686743 3.495986 4.290465 6.627010 6.184583 26 C 6.194405 6.714464 8.378522 6.636028 4.748973 27 C 5.233978 5.791954 7.081820 5.410632 4.130384 28 C 7.386266 7.832955 9.479924 7.714779 5.997410 29 C 6.598499 7.055428 8.351331 6.685471 5.518911 30 C 7.568435 7.989989 9.476288 7.744371 6.327922 31 C 8.945428 9.309612 10.775919 9.054211 7.741596 32 H 1.093659 2.838214 2.639254 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587047 34 H 2.781360 1.089330 2.839847 4.260679 3.137707 35 H 2.172721 4.201322 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723374 38 H 3.236625 2.422258 2.762343 3.796260 3.771561 39 H 3.774076 3.895028 2.132919 3.656857 4.977992 40 H 5.167468 5.105776 3.433306 5.655373 6.482980 41 H 5.645317 5.738287 3.432396 5.414084 7.059275 42 H 5.129775 2.887603 3.960047 6.446131 5.647555 43 H 4.968837 5.511731 7.240146 5.807234 3.512405 44 H 6.537439 4.479823 5.093922 7.346989 7.024443 45 H 6.384032 6.906539 8.651698 6.939508 4.881946 46 H 4.577293 5.181772 6.231813 4.653680 3.718300 47 H 8.327267 8.741144 10.466006 8.688282 6.895608 48 H 7.057959 7.474655 8.593899 7.015674 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669889 6.866497 0.000000 19 C 1.387567 2.790647 8.032032 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800900 4.352644 6.837762 4.569121 5.043401 22 C 6.691865 7.346469 1.374756 8.042661 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941564 7.844906 1.474387 9.298042 9.216258 25 C 4.952648 4.418291 7.270849 5.637828 5.159940 26 C 9.160856 9.208747 2.518006 10.530111 10.575911 27 C 8.135044 7.619916 2.489249 9.445296 8.997573 28 C 10.354925 10.202239 3.790253 11.718133 11.583957 29 C 9.456145 8.788648 3.771493 10.750174 10.157294 30 C 10.496202 10.022486 4.287725 11.826989 11.402486 31 C 11.842533 11.241081 5.720094 13.159602 12.612415 32 H 2.750742 3.857304 4.323177 3.978586 4.823994 33 H 4.149830 4.513289 3.628374 5.486152 5.771442 34 H 2.902045 4.139860 4.791175 4.181591 5.135332 35 H 4.588930 3.870988 4.121352 5.613340 5.026834 36 H 3.402007 3.024749 5.370347 4.186849 3.872566 37 H 4.571195 4.651743 4.315641 5.534684 5.600018 38 H 4.050795 2.940721 4.957542 5.114391 4.265023 39 H 3.355168 1.083172 6.667187 3.873757 2.151364 40 H 2.155750 3.873558 8.676211 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721619 4.830639 7.109791 4.414803 5.398656 43 H 7.612520 8.387923 2.218439 8.951156 9.636122 44 H 5.844303 4.979469 7.978427 6.428707 5.631606 45 H 9.289292 9.603521 2.749890 10.658830 10.943138 46 H 7.369387 6.657680 2.675478 8.636588 8.025445 47 H 11.288151 11.233563 4.665551 12.659242 12.613421 48 H 9.790292 8.865469 4.638583 11.031538 10.203242 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116593 8.889544 0.000000 24 C 7.804306 2.546449 9.844818 0.000000 25 C 2.096058 7.722290 5.704810 7.931754 0.000000 26 C 8.866443 3.040588 11.151279 1.406466 9.065476 27 C 7.928725 3.785777 9.802043 1.406135 7.695598 28 C 9.885565 4.426587 12.256478 2.431518 9.867168 29 C 9.051151 4.970839 11.038165 2.431243 8.620530 30 C 9.976754 5.237713 12.213622 2.813532 9.671274 31 C 11.193330 6.646523 13.486263 4.245917 10.733942 32 H 4.986682 4.229907 4.847643 5.704626 6.082913 33 H 3.212807 3.871120 6.152574 4.633059 3.882066 34 H 2.658149 4.642354 5.125875 6.040114 4.151326 35 H 6.441962 4.883770 5.769505 4.927684 6.570754 36 H 6.205533 5.795621 4.359815 6.424046 6.645257 37 H 7.051433 4.633138 5.967355 5.385285 7.643519 38 H 3.709966 5.718068 5.167904 5.629195 3.182080 39 H 4.733813 7.337596 3.378697 7.476984 4.359052 40 H 5.075421 8.535154 2.164662 10.006486 6.379546 41 H 5.829384 9.484965 2.145790 9.896381 5.632466 42 H 1.080850 6.991690 5.196263 8.194219 3.154959 43 H 7.673280 1.079819 9.861366 2.953570 8.536805 44 H 3.140449 8.543303 6.307216 8.497089 1.081039 45 H 9.046891 2.744148 11.396699 2.166607 9.473562 46 H 7.308821 4.047835 8.896047 2.148702 6.968543 47 H 10.748555 5.087278 13.247581 3.414328 10.790002 48 H 9.353608 5.911641 11.188433 3.414062 8.691009 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101089 7.535760 8.417274 33 H 5.733634 4.909792 6.823685 6.145397 7.008901 34 H 7.083202 6.476369 8.293749 7.780475 8.610062 35 H 6.262564 4.725532 7.206754 5.914069 7.064965 36 H 7.717625 6.398431 8.780443 7.641860 8.755377 37 H 6.541044 5.591896 7.645930 6.848157 7.787934 38 H 6.965588 5.254144 7.809375 6.323626 7.537072 39 H 8.870154 7.072741 9.756059 8.149011 9.442414 40 H 11.179349 10.263179 12.416468 11.595527 12.615827 41 H 11.280763 9.549393 12.217301 10.632503 11.929672 42 H 9.188334 8.482232 10.289088 9.661921 10.512509 43 H 2.932050 4.329677 4.271318 5.333233 5.317429 44 H 9.627893 8.110069 10.315992 8.910195 9.992700 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271141 0.000000 34 H 9.969286 2.632003 1.779506 0.000000 35 H 8.310309 3.063919 4.262852 4.761371 0.000000 36 H 10.038573 2.504685 4.730625 4.559518 1.776004 37 H 9.102763 2.483430 4.864427 4.903145 1.774367 38 H 8.700176 4.050710 2.602132 3.472969 3.491862 39 H 10.592179 4.314121 4.552819 4.598601 3.559428 40 H 13.975278 4.506077 6.160860 4.660339 6.484498 41 H 13.077552 5.801479 6.627302 6.136240 5.586590 42 H 11.776152 4.948302 3.598870 2.560377 6.873851 43 H 6.655946 5.164323 4.722179 5.433226 5.936488 44 H 10.955826 7.016600 4.777118 5.203772 7.172626 45 H 4.590950 6.867873 5.948270 7.113276 6.724871 46 H 4.608234 5.582587 4.415877 5.965836 3.871683 47 H 2.679506 8.980834 7.715762 9.136431 8.224866 48 H 2.681522 8.061400 6.627419 8.296559 6.131068 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003036 4.830392 0.000000 39 H 3.164184 4.713441 2.454634 0.000000 40 H 4.993429 6.183441 6.090259 4.956631 0.000000 41 H 4.535133 6.302391 4.815641 2.503486 4.302640 42 H 6.467759 7.226500 4.536982 5.388227 4.703642 43 H 6.827654 5.588286 6.718537 8.400804 9.375083 44 H 7.335237 8.394378 3.709959 4.758055 7.205005 45 H 8.026162 6.748386 7.500509 9.376266 11.218924 46 H 5.569749 4.982404 4.337232 6.054036 9.507597 47 H 9.765328 8.558190 8.841836 10.813935 13.319401 48 H 7.888266 7.263598 6.398472 8.119456 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666845 0.000000 44 H 5.920343 4.170250 9.359242 0.000000 45 H 11.718159 9.246013 2.271322 10.118273 0.000000 46 H 8.531357 7.927015 4.798475 7.359565 4.300288 47 H 13.268177 11.104815 4.721837 11.245032 2.456555 48 H 10.575612 10.055105 6.354239 8.860034 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563276984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2539 2098. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2135. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1453 732. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000288 -0.000000747 -0.000000557 2 9 0.000000254 -0.000000787 -0.000000513 3 9 0.000000086 -0.000000084 -0.000000120 4 8 0.000000103 0.000000526 0.000000095 5 7 -0.000000238 -0.000000294 0.000000475 6 7 0.000000300 0.000000157 -0.000000503 7 7 -0.000000086 0.000000013 0.000000907 8 7 -0.000000396 -0.000000506 0.000001543 9 7 -0.000000097 0.000001208 0.000000096 10 6 0.000000044 0.000000026 -0.000000151 11 6 0.000000088 -0.000000146 -0.000000437 12 6 -0.000000085 -0.000000510 0.000000396 13 6 -0.000000033 -0.000000122 0.000000359 14 6 0.000000130 0.000000222 -0.000000751 15 6 -0.000000071 -0.000000371 -0.000000267 16 6 0.000000109 -0.000000523 0.000000188 17 6 -0.000000126 0.000000320 -0.000000193 18 6 0.000000265 -0.000000182 -0.000000253 19 6 0.000000143 -0.000000464 -0.000000221 20 6 -0.000000026 0.000000320 -0.000000036 21 6 -0.000000281 -0.000000592 0.000001212 22 6 0.000000089 -0.000000569 -0.000000574 23 6 -0.000000118 -0.000000133 -0.000000041 24 6 0.000000000 0.000000138 -0.000000290 25 6 -0.000000152 -0.000000376 0.000001318 26 6 -0.000000114 -0.000000074 -0.000000289 27 6 -0.000000034 0.000000521 0.000000041 28 6 0.000000091 0.000000184 -0.000000024 29 6 -0.000000307 0.000000875 -0.000000179 30 6 -0.000000141 0.000000652 -0.000000030 31 6 0.000000178 0.000001077 -0.000000096 32 1 0.000000068 -0.000000439 -0.000000550 33 1 -0.000000033 -0.000000437 0.000000359 34 1 -0.000000019 -0.000000820 0.000000255 35 1 0.000000123 0.000000554 -0.000000677 36 1 0.000000138 0.000000306 -0.000000808 37 1 0.000000249 0.000000171 -0.000001081 38 1 -0.000000108 0.000000415 0.000000421 39 1 -0.000000114 0.000000600 0.000000109 40 1 0.000000149 -0.000000775 -0.000000274 41 1 -0.000000072 0.000000614 0.000000058 42 1 -0.000000123 -0.000001038 0.000000884 43 1 0.000000134 -0.000000796 -0.000000584 44 1 -0.000000394 0.000000169 0.000001589 45 1 0.000000166 -0.000000347 -0.000000514 46 1 -0.000000049 0.000000726 -0.000000096 47 1 0.000000120 0.000000116 -0.000000271 48 1 -0.000000098 0.000001225 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001589 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000093 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 1.32D-11 DEPred=-1.89D-11 R=-6.97D-01 Trust test=-6.97D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-9.93431404D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00401 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13288 D112 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.409121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801126 2.573677 2 9 0 -3.571803 -1.088425 1.762078 3 9 0 -7.055753 -1.114371 -1.388141 4 8 0 -0.881491 0.248942 -1.298833 5 7 0 -2.097702 2.061163 0.693419 6 7 0 1.545452 -1.031310 0.247035 7 7 0 -1.780928 2.763222 -0.430107 8 7 0 -3.429282 3.811262 0.714006 9 7 0 8.644195 1.043168 -1.642077 10 6 0 -1.567084 -0.226782 -0.158142 11 6 0 -0.895874 -1.588485 0.252280 12 6 0 -1.417777 0.807722 0.993745 13 6 0 -3.056455 -0.467854 -0.479199 14 6 0 -0.813843 -2.555117 -0.943444 15 6 0 0.473757 -1.417730 0.869471 16 6 0 -3.985245 -0.883651 0.479320 17 6 0 -3.549058 -0.283570 -1.777167 18 6 0 2.657256 -1.002415 1.071300 19 6 0 -5.327661 -1.107735 0.209044 20 6 0 -4.888879 -0.495685 -2.100924 21 6 0 -3.082346 2.703247 1.354384 22 6 0 2.414600 -1.387423 2.368544 23 6 0 -5.757328 -0.904328 -1.097017 24 6 0 3.950187 -0.573005 0.507604 25 6 0 -2.610181 3.797925 -0.369622 26 6 0 5.138505 -0.616877 1.258684 27 6 0 4.007931 -0.103673 -0.816635 28 6 0 6.344653 -0.202591 0.711577 29 6 0 5.210070 0.312469 -1.373771 30 6 0 6.390331 0.267276 -0.612925 31 6 0 7.633473 0.695265 -1.181391 32 1 0 -1.542248 -2.027659 1.017405 33 1 0 -0.355618 1.018420 1.134286 34 1 0 -1.835900 0.425666 1.924254 35 1 0 -0.157219 -2.147939 -1.712947 36 1 0 -1.803877 -2.721147 -1.375097 37 1 0 -0.415024 -3.519412 -0.617056 38 1 0 -1.049492 1.210158 -1.366287 39 1 0 -2.849505 0.027220 -2.543520 40 1 0 -6.008116 -1.427824 0.988365 41 1 0 -5.258938 -0.349834 -3.109120 42 1 0 -3.501932 2.336908 2.280656 43 1 0 3.102665 -1.446881 3.198629 44 1 0 -2.616112 4.564905 -1.131431 45 1 0 5.127400 -0.983477 2.279571 46 1 0 3.094370 -0.069883 -1.398011 47 1 0 7.254740 -0.242049 1.300092 48 1 0 5.242789 0.674133 -2.395782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456565 0.000000 3 F 8.782196 4.697070 0.000000 4 O 4.676222 4.288998 6.323616 0.000000 5 N 5.154884 3.637981 6.244932 2.955060 0.000000 6 N 2.575969 5.337126 8.755652 3.149414 4.799502 7 N 6.022555 4.779967 6.616444 2.808073 1.362183 8 N 7.241512 5.012554 6.467780 4.820050 2.199176 9 N 9.388878 12.859337 15.849538 9.564900 11.039892 10 C 3.913955 2.906642 5.694401 1.413340 2.498280 11 C 2.854687 3.112899 6.392173 2.404641 3.867676 12 C 3.742958 2.970780 6.415185 2.419867 1.457260 13 C 5.059761 2.382019 4.151933 2.432297 2.947909 14 C 3.923030 4.132478 6.421445 2.827301 5.063364 15 C 1.768805 4.155928 7.866534 3.052218 4.329675 16 C 5.260092 1.363207 3.601203 3.752051 3.504367 17 C 6.303253 3.629678 3.624705 2.761935 3.702431 18 C 2.554503 6.267834 10.020176 4.439161 5.669032 19 C 6.559973 2.344211 2.353157 4.886992 4.550732 20 C 7.441396 4.124174 2.363510 4.154152 4.704943 21 C 6.039655 3.844808 6.154966 4.231659 1.348581 22 C 1.725638 6.024468 10.191901 5.195341 5.921120 23 C 7.526499 3.603448 1.347137 5.014435 5.039113 24 C 4.000753 7.643277 11.181129 5.223402 6.599267 25 C 7.163512 5.417127 6.703070 4.055499 2.099770 26 C 4.730118 8.737575 12.488119 6.597794 7.736544 27 C 4.997734 8.066713 11.124444 4.925780 6.651732 28 C 6.107511 10.011211 13.594523 7.514173 8.740611 29 C 6.318622 9.429599 12.348543 6.092353 7.793250 30 C 6.798875 10.330666 13.539095 7.304122 8.773327 31 C 8.227311 11.721935 14.801720 8.527462 10.003817 32 H 2.781435 2.357072 6.084364 3.314284 4.139077 33 H 3.353843 3.895736 7.470157 2.605515 2.077627 34 H 3.475201 2.309140 6.371071 3.366068 2.063576 35 H 4.395669 4.985755 6.983090 2.537933 5.222318 36 H 4.792829 3.953885 5.492186 3.110955 5.218772 37 H 3.807227 4.640606 7.104793 3.857837 5.974242 38 H 5.275996 4.629492 6.440426 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339121 3.896139 40 H 6.953437 2.578652 2.616023 5.858763 5.248938 41 H 8.398244 5.207735 2.602850 4.774695 5.501419 42 H 5.941734 3.465069 6.164499 4.902964 2.137105 43 H 2.458085 6.836716 11.150896 6.243115 6.754722 44 H 8.099236 6.422295 7.213217 4.654510 3.141266 45 H 4.460954 8.715213 12.723933 7.101451 7.999238 46 H 4.925313 7.447244 10.203728 3.989857 5.989412 47 H 6.807332 10.869398 14.586904 8.555334 9.650959 48 H 7.140768 9.904111 12.468690 6.236256 8.083923 6 7 8 9 10 6 N 0.000000 7 N 5.091346 0.000000 8 N 6.958199 2.263725 0.000000 9 N 7.633109 10.635350 12.608819 0.000000 10 C 3.240265 3.009953 4.531470 10.396397 0.000000 11 C 2.504106 4.492919 5.982358 10.076066 1.572642 12 C 3.566559 2.446061 3.625694 10.404147 1.555421 13 C 4.692808 3.474080 4.457979 11.854986 1.542536 14 C 3.050492 5.429871 7.079438 10.143482 2.570062 15 C 1.298182 4.924720 6.526885 8.894940 2.576699 16 C 5.537542 4.357265 4.733538 12.950511 2.585602 17 C 5.532680 3.771444 4.794573 12.265966 2.559822 18 C 1.384324 6.010967 7.768210 6.884059 4.467458 19 C 6.873643 5.288869 5.296731 14.257131 3.879799 20 C 6.870256 4.803276 5.348275 13.628012 3.857594 21 C 6.048938 2.209456 1.325951 12.216645 3.628887 22 C 2.320137 6.531674 7.994672 7.797481 4.856443 23 C 7.426520 5.450454 5.562049 14.542824 4.347264 24 C 2.461847 6.697417 8.586091 5.409885 5.568067 25 C 6.400863 1.327376 1.358438 11.656278 4.163056 26 C 3.755691 7.883885 9.659816 4.843555 6.864728 27 C 2.838258 6.471429 8.542933 4.846808 5.615120 28 C 4.892331 8.724939 10.566022 3.518451 7.959434 29 C 4.226367 7.467982 9.551898 3.521239 6.906401 30 C 5.089077 8.545914 10.523563 2.596356 7.985699 31 C 6.487331 9.668083 11.648455 1.163970 9.303089 32 H 3.334678 5.010469 6.143773 10.966606 2.150741 33 H 2.933032 2.742840 4.174208 9.418357 2.165306 34 H 4.045909 3.318163 3.932661 11.087489 2.198709 35 H 2.826213 5.329317 7.218627 9.362322 2.845344 36 H 4.087159 5.565235 7.048309 11.108716 2.785482 37 H 3.283409 6.432118 8.037179 10.194962 3.518417 38 H 3.789554 1.955362 4.093502 9.699048 1.947386 39 H 5.312564 3.618574 5.026588 11.573672 2.720138 40 H 7.600209 6.119317 5.845826 15.090237 4.741280 41 H 7.617605 5.381893 5.939583 14.049548 4.727917 42 H 6.399733 3.239110 2.152532 12.829263 4.032849 43 H 3.362962 7.398796 8.745727 7.767969 5.879040 44 H 7.108896 2.106050 2.152872 11.809230 5.000801 45 H 4.118718 8.312948 9.932639 5.643976 7.164576 46 H 2.455538 5.721177 7.879209 5.665599 4.826081 47 H 5.858996 9.678251 11.442078 3.498389 8.941547 48 H 4.854206 7.586882 9.732274 3.503402 7.224476 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927610 3.098629 0.000000 15 C 1.511943 2.923351 3.896610 2.497643 0.000000 16 C 3.176877 3.117254 1.397962 3.856922 4.507789 17 C 3.586202 3.662135 1.400478 3.651907 4.947125 18 C 3.693102 4.459653 5.944434 4.303324 2.231790 19 C 4.457995 4.424016 2.457947 4.878288 5.847111 20 C 4.761918 4.829534 2.447150 4.710302 6.199296 21 C 4.941078 2.548306 3.663138 6.170617 5.464747 22 C 3.934240 4.625565 6.236000 4.770284 2.452552 23 C 5.091405 5.112153 2.804804 5.214091 6.554165 24 C 4.957893 5.563971 7.076572 5.360064 3.595841 25 C 5.686740 3.495985 4.290459 6.627008 6.184583 26 C 6.194401 6.714500 8.378533 6.636006 4.748971 27 C 5.233981 5.791928 7.081811 5.410653 4.130385 28 C 7.386264 7.832986 9.479934 7.714761 5.997409 29 C 6.598502 7.055407 8.351323 6.685489 5.518912 30 C 7.568435 7.989995 9.476290 7.744370 6.327921 31 C 8.945428 9.309618 10.775922 9.054211 7.741596 32 H 1.093659 2.838210 2.639250 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587048 34 H 2.781357 1.089330 2.839845 4.260675 3.137704 35 H 2.172721 4.201324 3.570769 1.090451 2.756849 36 H 2.180768 4.267716 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038337 1.093366 2.723373 38 H 3.236627 2.422259 2.762345 3.796264 3.771564 39 H 3.774079 3.895032 2.132920 3.656861 4.977997 40 H 5.167461 5.105772 3.433306 5.655365 6.482971 41 H 5.645315 5.738288 3.432396 5.414084 7.059276 42 H 5.129771 2.887603 3.960043 6.446127 5.647552 43 H 4.968837 5.511727 7.240143 5.807235 3.512404 44 H 6.537436 4.479822 5.093915 7.346988 7.024444 45 H 6.384025 6.906597 8.651714 6.939469 4.881941 46 H 4.577299 5.181714 6.231794 4.653724 3.718303 47 H 8.327263 8.741191 10.466022 8.688254 6.895607 48 H 7.057963 7.474616 8.593886 7.015706 6.146660 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866501 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800895 4.352643 6.837770 4.569116 5.043399 22 C 6.691859 7.346471 1.374756 8.042653 8.608841 23 C 2.371823 2.392573 8.690020 1.389886 1.388893 24 C 7.941561 7.844911 1.474387 9.298039 9.216262 25 C 4.952642 4.418288 7.270860 5.637823 5.159937 26 C 9.160862 9.208759 2.518005 10.530114 10.575920 27 C 8.135031 7.619913 2.489248 9.445287 8.997572 28 C 10.354930 10.202251 3.790253 11.718137 11.583968 29 C 9.456134 8.788647 3.771492 10.750165 10.157295 30 C 10.496200 10.022492 4.287724 11.826987 11.402492 31 C 11.842532 11.241089 5.720094 13.159601 12.612422 32 H 2.750732 3.857301 4.323177 3.978575 4.823988 33 H 4.149826 4.513291 3.628381 5.486148 5.771443 34 H 2.902039 4.139860 4.791178 4.181585 5.135331 35 H 4.588926 3.870991 4.121350 5.613336 5.026835 36 H 3.402002 3.024748 5.370345 4.186843 3.872563 37 H 4.571187 4.651742 4.315637 5.534675 5.600015 38 H 4.050796 2.940727 4.957549 5.114394 4.265030 39 H 3.355169 1.083173 6.667195 3.873757 2.151364 40 H 2.155750 3.873558 8.676204 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721613 4.830637 7.109796 4.414796 5.398652 43 H 7.612512 8.387923 2.218438 8.951146 9.636120 44 H 5.844297 4.979465 7.978438 6.428703 5.631603 45 H 9.289304 9.603536 2.749889 10.658837 10.943149 46 H 7.369366 6.657670 2.675478 8.636572 8.025438 47 H 11.288161 11.233579 4.665551 12.659250 12.613434 48 H 9.790276 8.865464 4.638582 11.031526 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116590 8.889539 0.000000 24 C 7.804318 2.546449 9.844818 0.000000 25 C 2.096058 7.722293 5.704807 7.931770 0.000000 26 C 8.866497 3.040590 11.151284 1.406465 9.065538 27 C 7.928692 3.785773 9.802039 1.406135 7.695563 28 C 9.885616 4.426588 12.256484 2.431518 9.867227 29 C 9.051123 4.970836 11.038162 2.431243 8.620501 30 C 9.976767 5.237711 12.213625 2.813531 9.671292 31 C 11.193343 6.646523 13.486266 4.245917 10.733961 32 H 4.986675 4.229908 4.847634 5.704626 6.082906 33 H 3.212807 3.871122 6.152573 4.633068 3.882066 34 H 2.658149 4.642353 5.125872 6.040119 4.151326 35 H 6.441963 4.883770 5.769503 4.927682 6.570756 36 H 6.205530 5.795621 4.359809 6.424043 6.645254 37 H 7.051430 4.633137 5.967348 5.385280 7.643517 38 H 3.709968 5.718070 5.167909 5.629203 3.182079 39 H 4.733814 7.337601 3.378697 7.476994 4.359050 40 H 5.075415 8.535143 2.164661 10.006480 6.379541 41 H 5.829384 9.484966 2.145790 9.896387 5.632465 42 H 1.080850 6.991689 5.196258 8.194228 3.154959 43 H 7.673276 1.079819 9.861360 2.953569 8.536803 44 H 3.140449 8.543307 6.307213 8.497107 1.081039 45 H 9.046979 2.744152 11.396706 2.166606 9.473657 46 H 7.308745 4.047831 8.896037 2.148702 6.968459 47 H 10.748631 5.087281 13.247591 3.414329 10.790088 48 H 9.353551 5.911638 11.188427 3.414062 8.690945 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832348 6.153854 8.101087 7.535763 8.417275 33 H 5.733677 4.909760 6.823722 6.145373 7.008908 34 H 7.083234 6.476344 8.293777 7.780455 8.610066 35 H 6.262542 4.725556 7.206735 5.914088 7.064964 36 H 7.717605 6.398450 8.780426 7.641877 8.755377 37 H 6.541008 5.591926 7.645901 6.848183 7.787931 38 H 6.965618 5.254123 7.809402 6.323608 7.537079 39 H 8.870170 7.072743 9.756076 8.149014 9.442425 40 H 11.179350 10.263167 12.416469 11.595517 12.615823 41 H 11.280773 9.549395 12.217313 10.632507 11.929681 42 H 9.188385 8.482198 10.289135 9.661893 10.512519 43 H 2.932054 4.329672 4.271320 5.333228 5.317427 44 H 9.627959 8.110035 10.316056 8.910166 9.992721 45 H 1.084772 3.407896 2.133094 3.877270 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411409 2.160150 48 H 3.877202 2.150247 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820534 0.000000 33 H 8.324204 3.271139 0.000000 34 H 9.969290 2.631997 1.779506 0.000000 35 H 8.310309 3.063919 4.262855 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559514 1.776005 37 H 9.102762 2.483430 4.864427 4.903140 1.774367 38 H 8.700183 4.050710 2.602132 3.472970 3.491868 39 H 10.592191 4.314121 4.552824 4.598604 3.559434 40 H 13.975275 4.506065 6.160855 4.660332 6.484493 41 H 13.077562 5.801473 6.627304 6.136239 5.586593 42 H 11.776163 4.948293 3.598870 2.560377 6.873850 43 H 6.655944 5.164325 4.722175 5.433220 5.936489 44 H 10.955848 7.016593 4.777118 5.203771 7.172628 45 H 4.590952 6.867866 5.948340 7.113331 6.724832 46 H 4.608235 5.582594 4.415807 5.965784 3.871736 47 H 2.679506 8.980830 7.715816 9.136474 8.224838 48 H 2.681522 8.061405 6.627373 8.296522 6.131104 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830396 0.000000 39 H 3.164186 4.713445 2.454641 0.000000 40 H 4.993422 6.183429 6.090261 4.956631 0.000000 41 H 4.535130 6.302389 4.815649 2.503486 4.302640 42 H 6.467754 7.226494 4.536983 5.388228 4.703635 43 H 6.827655 5.588288 6.718536 8.400808 9.375071 44 H 7.335234 8.394376 3.709957 4.758051 7.205000 45 H 8.026125 6.748323 7.500554 9.376285 11.218929 46 H 5.569789 4.982468 4.337178 6.054030 9.507579 47 H 9.765301 8.558145 8.841875 10.813955 13.319406 48 H 7.888296 7.263644 6.398436 8.119454 11.935390 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531268 7.666839 0.000000 44 H 5.920341 4.170250 9.359241 0.000000 45 H 11.718170 9.246097 2.271335 10.118372 0.000000 46 H 8.531356 7.926944 4.798468 7.359479 4.300287 47 H 13.268191 11.104887 4.721842 11.245124 2.456557 48 H 10.575615 10.055050 6.354232 8.859967 4.961845 46 47 48 46 H 0.000000 47 H 4.961661 0.000000 48 H 2.482903 4.306602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694290 0.0623815 0.0590897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567417042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3505 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000100 -0.000000854 -0.000000561 2 9 -0.000000016 -0.000000932 0.000000167 3 9 -0.000000055 -0.000000101 -0.000000132 4 8 -0.000000284 0.000000155 0.000000205 5 7 -0.000000096 -0.000000503 0.000001133 6 7 -0.000000292 -0.000000123 -0.000000108 7 7 -0.000000388 -0.000000036 0.000001074 8 7 -0.000000148 -0.000000522 0.000001212 9 7 -0.000000269 0.000001164 0.000000171 10 6 -0.000000041 -0.000000182 0.000000163 11 6 0.000000132 -0.000000096 -0.000000417 12 6 0.000000047 -0.000000362 0.000000257 13 6 0.000000019 -0.000000040 -0.000000505 14 6 0.000000225 0.000000257 -0.000000827 15 6 0.000000475 -0.000000096 -0.000000809 16 6 0.000000101 -0.000000362 -0.000000621 17 6 0.000000050 0.000000276 0.000000377 18 6 -0.000000117 -0.000000070 -0.000000569 19 6 -0.000000022 -0.000000499 -0.000000127 20 6 0.000000002 0.000000299 0.000000094 21 6 -0.000000018 -0.000000762 0.000000747 22 6 0.000000255 -0.000000645 -0.000000380 23 6 0.000000242 -0.000000027 -0.000000150 24 6 0.000000129 0.000000136 -0.000000246 25 6 -0.000000498 0.000000277 0.000001398 26 6 0.000000278 0.000000049 -0.000000387 27 6 -0.000000042 0.000000619 -0.000000291 28 6 -0.000000051 0.000000309 -0.000000369 29 6 0.000000131 0.000000812 0.000000109 30 6 -0.000000031 0.000000701 -0.000000061 31 6 -0.000000162 0.000000934 0.000000056 32 1 0.000000328 -0.000000457 -0.000000617 33 1 -0.000000076 -0.000000352 0.000000402 34 1 0.000000061 -0.000000713 0.000000177 35 1 0.000000066 0.000000531 -0.000000634 36 1 0.000000201 0.000000314 -0.000000792 37 1 0.000000234 0.000000161 -0.000001129 38 1 -0.000000162 0.000000318 0.000000475 39 1 -0.000000059 0.000000622 0.000000172 40 1 0.000000108 -0.000000805 -0.000000217 41 1 -0.000000084 0.000000602 0.000000103 42 1 -0.000000118 -0.000000986 0.000000907 43 1 0.000000296 -0.000000816 -0.000000453 44 1 -0.000000390 0.000000170 0.000001606 45 1 0.000000112 -0.000000337 -0.000000362 46 1 -0.000000028 0.000000660 -0.000000068 47 1 -0.000000002 0.000000156 -0.000000272 48 1 -0.000000148 0.000001155 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001606 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000619 RMS 0.000000111 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -3.41D-11 DEPred=-2.41D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.40059137D-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: 0.44621 0.55379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 -0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 -0.00000 0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 -0.00000 0.00000 2.50568 R14 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 -0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90972 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 -0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 -0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 -0.00000 0.00000 2.64177 R25 2.64652 -0.00000 -0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 -0.00000 0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 -0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 -0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 -0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R45 2.62442 -0.00000 -0.00000 0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 -0.00000 0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 -0.00000 0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 -0.00000 0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 -0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 -0.00000 0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 0.00000 1.55581 A2 1.87876 -0.00000 -0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 -0.00000 0.00000 2.09993 A4 1.90567 -0.00000 -0.00000 0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 -0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 -0.00000 0.00000 1.79188 A9 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87029 A10 1.90421 0.00000 -0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 -0.00000 0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 -0.00000 0.00000 1.92918 A15 1.94298 0.00000 -0.00000 0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 -0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 -0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 0.00000 1.89935 A20 1.87042 0.00000 -0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 0.00000 0.00000 -0.00000 0.00000 1.95483 A22 1.89063 -0.00000 -0.00000 0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 -0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 -0.00000 0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 -0.00000 0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 -0.00000 -0.00000 0.00000 -0.00000 1.92374 A31 1.93251 -0.00000 -0.00000 0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 -0.00000 0.00000 1.91908 A33 1.90027 -0.00000 -0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 -0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 -0.00000 0.00000 -0.00000 1.97868 A37 2.10745 -0.00000 -0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 -0.00000 0.00000 2.08102 A40 2.04030 -0.00000 -0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 -0.00000 0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 0.00000 -0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 -0.00000 0.00000 -0.00000 0.00000 2.21070 A48 2.04708 -0.00000 -0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 -0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 -0.00000 0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 -0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.485338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801143 2.573671 2 9 0 -3.571809 -1.088430 1.762076 3 9 0 -7.055755 -1.114357 -1.388147 4 8 0 -0.881492 0.248940 -1.298831 5 7 0 -2.097698 2.061159 0.693426 6 7 0 1.545451 -1.031312 0.247033 7 7 0 -1.780922 2.763221 -0.430098 8 7 0 -3.429272 3.811263 0.714018 9 7 0 8.644191 1.043174 -1.642079 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252277 12 6 0 -1.417775 0.807716 0.993749 13 6 0 -3.056456 -0.467854 -0.479198 14 6 0 -0.813845 -2.555118 -0.943449 15 6 0 0.473757 -1.417737 0.869467 16 6 0 -3.985248 -0.883652 0.479318 17 6 0 -3.549057 -0.283564 -1.777166 18 6 0 2.657255 -1.002419 1.071297 19 6 0 -5.327664 -1.107731 0.209040 20 6 0 -4.888878 -0.495675 -2.100925 21 6 0 -3.082340 2.703244 1.354392 22 6 0 2.414601 -1.387436 2.368539 23 6 0 -5.757330 -0.904319 -1.097020 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610171 3.797926 -0.369610 26 6 0 5.138496 -0.616835 1.258696 27 6 0 4.007936 -0.103710 -0.816649 28 6 0 6.344643 -0.202548 0.711589 29 6 0 5.210074 0.312433 -1.373786 30 6 0 6.390328 0.267280 -0.612927 31 6 0 7.633469 0.695270 -1.181393 32 1 0 -1.542248 -2.027666 1.017403 33 1 0 -0.355616 1.018412 1.134290 34 1 0 -1.835899 0.425659 1.924257 35 1 0 -0.157222 -2.147938 -1.712952 36 1 0 -1.803880 -2.721146 -1.375103 37 1 0 -0.415026 -3.519414 -0.617065 38 1 0 -1.049491 1.210156 -1.366282 39 1 0 -2.849502 0.027227 -2.543517 40 1 0 -6.008121 -1.427821 0.988359 41 1 0 -5.258936 -0.349819 -3.109121 42 1 0 -3.501926 2.336904 2.280664 43 1 0 3.102667 -1.446902 3.198623 44 1 0 -2.616100 4.564909 -1.131416 45 1 0 5.127386 -0.983401 2.279595 46 1 0 3.094380 -0.069950 -1.398036 47 1 0 7.254725 -0.241973 1.300114 48 1 0 5.242797 0.674067 -2.395807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782202 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154888 3.637984 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755652 3.149411 4.799497 7 N 6.022558 4.779971 6.616445 2.808074 1.362184 8 N 7.241516 5.012557 6.467782 4.820050 2.199176 9 N 9.388878 12.859341 15.849534 9.564898 11.039884 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742962 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132482 6.421448 2.827298 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267839 10.020177 4.439159 5.669027 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039660 3.844812 6.154968 4.231659 1.348581 22 C 1.725638 6.024476 10.191904 5.195340 5.921119 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000753 7.643282 11.181129 5.223399 6.599260 25 C 7.163516 5.417131 6.703071 4.055501 2.099770 26 C 4.730119 8.737574 12.488117 6.597785 7.736516 27 C 4.997735 8.066723 11.124445 4.925786 6.651747 28 C 6.107512 10.011210 13.594520 7.514164 8.740585 29 C 6.318623 9.429609 12.348542 6.092358 7.793262 30 C 6.798876 10.330671 13.539093 7.304120 8.773320 31 C 8.227312 11.721939 14.801716 8.527460 10.003810 32 H 2.781434 2.357079 6.084370 3.314283 4.139080 33 H 3.353846 3.895741 7.470158 2.605516 2.077627 34 H 3.475206 2.309145 6.371073 3.366068 2.063576 35 H 4.395668 4.985758 6.983090 2.537930 5.222317 36 H 4.792828 3.953888 5.492189 3.110953 5.218773 37 H 3.807224 4.640612 7.104797 3.857835 5.974242 38 H 5.275996 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896138 40 H 6.953445 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941740 3.465073 6.164501 4.902964 2.137105 43 H 2.458085 6.836724 11.150900 6.243116 6.754724 44 H 8.099239 6.422299 7.213218 4.654512 3.141266 45 H 4.460954 8.715208 12.723930 7.101437 7.999194 46 H 4.925314 7.447260 10.203731 3.989874 5.989450 47 H 6.807331 10.869394 14.586899 8.555322 9.650922 48 H 7.140769 9.904124 12.468690 6.236266 8.083950 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635339 12.608807 0.000000 10 C 3.240263 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566555 2.446062 3.625694 10.404143 1.555421 13 C 4.692807 3.474083 4.457982 11.854984 1.542537 14 C 3.050493 5.429872 7.079439 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733542 12.950511 2.585603 17 C 5.532677 3.771445 4.794575 12.265960 2.559821 18 C 1.384324 6.010961 7.768203 6.884059 4.467457 19 C 6.873645 5.288871 5.296735 14.257131 3.879799 20 C 6.870255 4.803276 5.348276 13.628006 3.857593 21 C 6.048934 2.209455 1.325951 12.216636 3.628888 22 C 2.320137 6.531672 7.994671 7.797481 4.856443 23 C 7.426521 5.450455 5.562052 14.542820 4.347263 24 C 2.461847 6.697408 8.586081 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656264 4.163058 26 C 3.755693 7.883854 9.659781 4.843555 6.864720 27 C 2.838256 6.471444 8.542951 4.846807 5.615126 28 C 4.892332 8.724910 10.565988 3.518451 7.959426 29 C 4.226366 7.467994 9.551912 3.521239 6.906406 30 C 5.089077 8.545904 10.523552 2.596356 7.985697 31 C 6.487331 9.668073 11.648443 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933027 2.742839 4.174207 9.418352 2.165306 34 H 4.045907 3.318163 3.932661 11.087487 2.198709 35 H 2.826214 5.329315 7.218626 9.362323 2.845344 36 H 4.087160 5.565236 7.048311 11.108716 2.785481 37 H 3.283411 6.432118 8.037181 10.194964 3.518417 38 H 3.789550 1.955363 4.093502 9.699042 1.947386 39 H 5.312559 3.618573 5.026588 11.573665 2.720136 40 H 7.600213 6.119319 5.845829 15.090238 4.741281 41 H 7.617603 5.381892 5.939584 14.049540 4.727916 42 H 6.399730 3.239110 2.152532 12.829256 4.032850 43 H 3.362963 7.398797 8.745729 7.767970 5.879041 44 H 7.108890 2.106050 2.152872 11.809214 5.000803 45 H 4.118721 8.312902 9.932584 5.643975 7.164563 46 H 2.455535 5.721218 7.879252 5.665598 4.826095 47 H 5.858997 9.678209 11.442028 3.498389 8.941536 48 H 4.854204 7.586910 9.732306 3.503402 7.224485 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878291 5.847115 20 C 4.761919 4.829533 2.447150 4.710303 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563967 7.076571 5.360066 3.595841 25 C 5.686742 3.495985 4.290462 6.627010 6.184583 26 C 6.194403 6.714480 8.378527 6.636019 4.748972 27 C 5.233979 5.791941 7.081815 5.410642 4.130385 28 C 7.386265 7.832968 9.479928 7.714771 5.997409 29 C 6.598500 7.055418 8.351327 6.685480 5.518911 30 C 7.568435 7.989991 9.476288 7.744371 6.327921 31 C 8.945428 9.309614 10.775919 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656860 4.977994 40 H 5.167465 5.105774 3.433306 5.655368 6.482976 41 H 5.645316 5.738287 3.432396 5.414084 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647554 43 H 4.968837 5.511730 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384029 6.906565 8.651705 6.939491 4.881944 46 H 4.577295 5.181745 6.231803 4.653701 3.718302 47 H 8.327265 8.741165 10.466013 8.688270 6.895608 48 H 7.057961 7.474636 8.593892 7.015689 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800898 4.352643 6.837765 4.569119 5.043400 22 C 6.691863 7.346470 1.374756 8.042658 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216259 25 C 4.952645 4.418290 7.270853 5.637826 5.159939 26 C 9.160859 9.208751 2.518006 10.530112 10.575914 27 C 8.135038 7.619913 2.489249 9.445291 8.997571 28 C 10.354927 10.202243 3.790253 11.718135 11.583961 29 C 9.456139 8.788646 3.771493 10.750169 10.157293 30 C 10.496201 10.022488 4.287725 11.826987 11.402488 31 C 11.842532 11.241083 5.720094 13.159601 12.612417 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628376 5.486150 5.771442 34 H 2.902042 4.139860 4.791177 4.181588 5.135331 35 H 4.588927 3.870990 4.121351 5.613338 5.026835 36 H 3.402004 3.024749 5.370346 4.186846 3.872565 37 H 4.571191 4.651743 4.315639 5.534680 5.600017 38 H 4.050796 2.940724 4.957544 5.114392 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721616 4.830637 7.109793 4.414800 5.398654 43 H 7.612517 8.387923 2.218439 8.951152 9.636121 44 H 5.844301 4.979467 7.978431 6.428706 5.631605 45 H 9.289298 9.603528 2.749890 10.658833 10.943143 46 H 7.369376 6.657674 2.675478 8.636580 8.025441 47 H 11.288155 11.233570 4.665551 12.659245 12.613426 48 H 9.790284 8.865466 4.638583 11.031532 10.203239 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116591 8.889542 0.000000 24 C 7.804311 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704809 7.931759 0.000000 26 C 8.866466 3.040589 11.151281 1.406465 9.065502 27 C 7.928709 3.785775 9.802040 1.406135 7.695579 28 C 9.885587 4.426587 12.256480 2.431518 9.867192 29 C 9.051136 4.970837 11.038163 2.431243 8.620514 30 C 9.976758 5.237712 12.213623 2.813532 9.671280 31 C 11.193334 6.646523 13.486263 4.245917 10.733948 32 H 4.986678 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871121 6.152573 4.633062 3.882066 34 H 2.658149 4.642354 5.125873 6.040116 4.151326 35 H 6.441963 4.883769 5.769503 4.927684 6.570755 36 H 6.205531 5.795620 4.359812 6.424045 6.645256 37 H 7.051432 4.633137 5.967352 5.385284 7.643518 38 H 3.709967 5.718068 5.167906 5.629197 3.182080 39 H 4.733812 7.337598 3.378697 7.476988 4.359051 40 H 5.075419 8.535150 2.164661 10.006483 6.379544 41 H 5.829384 9.484966 2.145790 9.896383 5.632465 42 H 1.080850 6.991690 5.196261 8.194222 3.154959 43 H 7.673279 1.079819 9.861363 2.953570 8.536804 44 H 3.140449 8.543305 6.307215 8.497095 1.081039 45 H 9.046930 2.744149 11.396702 2.166607 9.473604 46 H 7.308785 4.047833 8.896041 2.148702 6.968502 47 H 10.748588 5.087280 13.247585 3.414328 10.790039 48 H 9.353580 5.911640 11.188429 3.414062 8.690977 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101088 7.535762 8.417275 33 H 5.733653 4.909776 6.823701 6.145385 7.008903 34 H 7.083216 6.476357 8.293761 7.780465 8.610063 35 H 6.262555 4.725544 7.206746 5.914079 7.064966 36 H 7.717616 6.398441 8.780435 7.641868 8.755378 37 H 6.541029 5.591911 7.645918 6.848170 7.787934 38 H 6.965600 5.254132 7.809385 6.323616 7.537073 39 H 8.870160 7.072741 9.756066 8.149011 9.442418 40 H 11.179350 10.263173 12.416468 11.595522 12.615824 41 H 11.280767 9.549393 12.217306 10.632503 11.929675 42 H 9.188356 8.482215 10.289108 9.661907 10.512512 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627921 8.110051 10.316018 8.910179 9.992707 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271139 0.000000 34 H 9.969287 2.632000 1.779506 0.000000 35 H 8.310310 3.063919 4.262854 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102764 2.483430 4.864427 4.903142 1.774367 38 H 8.700177 4.050710 2.602132 3.472969 3.491865 39 H 10.592183 4.314122 4.552821 4.598602 3.559431 40 H 13.975276 4.506072 6.160858 4.660336 6.484495 41 H 13.077555 5.801477 6.627303 6.136240 5.586591 42 H 11.776156 4.948297 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722178 5.433224 5.936488 44 H 10.955832 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867870 5.948301 7.113301 6.724853 46 H 4.608235 5.582590 4.415844 5.965811 3.871708 47 H 2.679506 8.980833 7.715786 9.136450 8.224854 48 H 2.681522 8.061402 6.627397 8.296541 6.131086 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993425 6.183435 6.090260 4.956631 0.000000 41 H 4.535132 6.302391 4.815645 2.503486 4.302640 42 H 6.467756 7.226497 4.536983 5.388227 4.703639 43 H 6.827654 5.588287 6.718536 8.400806 9.375078 44 H 7.335236 8.394377 3.709958 4.758053 7.205003 45 H 8.026146 6.748358 7.500528 9.376274 11.218927 46 H 5.569768 4.982434 4.337205 6.054032 9.507588 47 H 9.765316 8.558170 8.841852 10.813943 13.319403 48 H 7.888281 7.263620 6.398453 8.119454 11.935396 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666844 0.000000 44 H 5.920342 4.170250 9.359241 0.000000 45 H 11.718164 9.246051 2.271328 10.118316 0.000000 46 H 8.531355 7.926982 4.798472 7.359523 4.300287 47 H 13.268183 11.104847 4.721840 11.245071 2.456556 48 H 10.575611 10.055078 6.354236 8.860000 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565457485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2799 2550. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000190 -0.000000796 -0.000000586 2 9 0.000000106 -0.000000842 -0.000000294 3 9 0.000000034 -0.000000092 -0.000000124 4 8 -0.000000074 0.000000344 0.000000124 5 7 -0.000000135 -0.000000385 0.000000754 6 7 0.000000125 0.000000055 -0.000000324 7 7 -0.000000252 0.000000030 0.000000983 8 7 -0.000000287 -0.000000491 0.000001383 9 7 -0.000000089 0.000001217 0.000000091 10 6 0.000000041 -0.000000061 0.000000008 11 6 0.000000119 -0.000000147 -0.000000448 12 6 -0.000000030 -0.000000438 0.000000360 13 6 0.000000007 -0.000000083 -0.000000019 14 6 0.000000164 0.000000228 -0.000000779 15 6 0.000000106 -0.000000253 -0.000000436 16 6 0.000000085 -0.000000489 -0.000000011 17 6 -0.000000035 0.000000313 0.000000008 18 6 0.000000139 -0.000000145 -0.000000397 19 6 0.000000103 -0.000000476 -0.000000167 20 6 -0.000000030 0.000000314 -0.000000007 21 6 -0.000000184 -0.000000684 0.000001024 22 6 0.000000172 -0.000000578 -0.000000523 23 6 0.000000004 -0.000000092 -0.000000077 24 6 0.000000034 0.000000139 -0.000000297 25 6 -0.000000284 -0.000000101 0.000001333 26 6 0.000000051 -0.000000018 -0.000000343 27 6 0.000000006 0.000000574 -0.000000096 28 6 0.000000047 0.000000263 -0.000000248 29 6 -0.000000069 0.000000846 -0.000000001 30 6 -0.000000042 0.000000701 -0.000000100 31 6 -0.000000206 0.000000932 0.000000082 32 1 0.000000173 -0.000000442 -0.000000589 33 1 -0.000000060 -0.000000399 0.000000372 34 1 0.000000016 -0.000000775 0.000000218 35 1 0.000000110 0.000000552 -0.000000669 36 1 0.000000155 0.000000308 -0.000000806 37 1 0.000000243 0.000000169 -0.000001105 38 1 -0.000000149 0.000000360 0.000000475 39 1 -0.000000078 0.000000612 0.000000120 40 1 0.000000135 -0.000000784 -0.000000259 41 1 -0.000000076 0.000000610 0.000000070 42 1 -0.000000119 -0.000001015 0.000000901 43 1 0.000000203 -0.000000807 -0.000000530 44 1 -0.000000396 0.000000168 0.000001602 45 1 0.000000141 -0.000000353 -0.000000438 46 1 -0.000000033 0.000000697 -0.000000080 47 1 0.000000046 0.000000130 -0.000000268 48 1 -0.000000130 0.000001182 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001602 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000014 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -6.82D-12 DEPred=-2.49D-11 R= 2.74D-01 Trust test= 2.74D-01 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.70531502D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 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D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13288 0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00550 0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.969064D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801144 2.573671 2 9 0 -3.571808 -1.088427 1.762078 3 9 0 -7.055756 -1.114359 -1.388144 4 8 0 -0.881493 0.248939 -1.298833 5 7 0 -2.097697 2.061160 0.693423 6 7 0 1.545450 -1.031312 0.247034 7 7 0 -1.780922 2.763221 -0.430102 8 7 0 -3.429271 3.811263 0.714013 9 7 0 8.644190 1.043178 -1.642077 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895875 -1.588490 0.252277 12 6 0 -1.417774 0.807717 0.993747 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813845 -2.555119 -0.943448 15 6 0 0.473756 -1.417737 0.869467 16 6 0 -3.985248 -0.883651 0.479320 17 6 0 -3.549058 -0.283566 -1.777165 18 6 0 2.657255 -1.002419 1.071298 19 6 0 -5.327664 -1.107731 0.209043 20 6 0 -4.888879 -0.495677 -2.100924 21 6 0 -3.082339 2.703246 1.354389 22 6 0 2.414601 -1.387437 2.368539 23 6 0 -5.757330 -0.904320 -1.097018 24 6 0 3.950185 -0.573004 0.507603 25 6 0 -2.610171 3.797926 -0.369615 26 6 0 5.138497 -0.616844 1.258693 27 6 0 4.007934 -0.103700 -0.816645 28 6 0 6.344645 -0.202556 0.711587 29 6 0 5.210072 0.312444 -1.373782 30 6 0 6.390328 0.267281 -0.612925 31 6 0 7.633469 0.695273 -1.181391 32 1 0 -1.542248 -2.027666 1.017403 33 1 0 -0.355615 1.018413 1.134288 34 1 0 -1.835897 0.425661 1.924255 35 1 0 -0.157222 -2.147939 -1.712951 36 1 0 -1.803880 -2.721147 -1.375102 37 1 0 -0.415027 -3.519415 -0.617064 38 1 0 -1.049492 1.210155 -1.366284 39 1 0 -2.849503 0.027223 -2.543517 40 1 0 -6.008121 -1.427819 0.988363 41 1 0 -5.258937 -0.349823 -3.109119 42 1 0 -3.501924 2.336907 2.280662 43 1 0 3.102667 -1.446902 3.198623 44 1 0 -2.616100 4.564908 -1.131422 45 1 0 5.127388 -0.983419 2.279590 46 1 0 3.094377 -0.069934 -1.398029 47 1 0 7.254727 -0.241989 1.300110 48 1 0 5.242794 0.674085 -2.395800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676224 4.288999 6.323613 0.000000 5 N 5.154890 3.637984 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755652 3.149412 4.799497 7 N 6.022560 4.779971 6.616445 2.808074 1.362184 8 N 7.241518 5.012557 6.467782 4.820050 2.199176 9 N 9.388878 12.859340 15.849535 9.564898 11.039881 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392176 2.404640 3.867677 12 C 3.742963 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260097 1.363207 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267838 10.020177 4.439161 5.669027 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039662 3.844811 6.154968 4.231659 1.348581 22 C 1.725638 6.024475 10.191903 5.195342 5.921120 23 C 7.526503 3.603447 1.347137 5.014432 5.039114 24 C 4.000753 7.643281 11.181129 5.223400 6.599259 25 C 7.163518 5.417131 6.703071 4.055500 2.099770 26 C 4.730118 8.737574 12.488117 6.597787 7.736520 27 C 4.997735 8.066721 11.124445 4.925784 6.651741 28 C 6.107511 10.011210 13.594520 7.514166 8.740587 29 C 6.318622 9.429606 12.348543 6.092357 7.793255 30 C 6.798876 10.330669 13.539093 7.304120 8.773318 31 C 8.227312 11.721937 14.801717 8.527460 10.003807 32 H 2.781434 2.357079 6.084369 3.314283 4.139080 33 H 3.353849 3.895741 7.470158 2.605516 2.077627 34 H 3.475207 2.309145 6.371073 3.366068 2.063576 35 H 4.395667 4.985759 6.983091 2.537930 5.222317 36 H 4.792827 3.953889 5.492189 3.110952 5.218773 37 H 3.807223 4.640612 7.104797 3.857835 5.974242 38 H 5.275998 4.629493 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896138 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501419 42 H 5.941741 3.465072 6.164502 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243117 6.754725 44 H 8.099241 6.422298 7.213218 4.654512 3.141266 45 H 4.460954 8.715209 12.723931 7.101441 7.999202 46 H 4.925314 7.447257 10.203731 3.989870 5.989438 47 H 6.807331 10.869394 14.586900 8.555325 9.650927 48 H 7.140769 9.904121 12.468690 6.236263 8.083940 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635337 12.608804 0.000000 10 C 3.240263 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474082 4.457981 11.854984 1.542537 14 C 3.050494 5.429871 7.079439 10.143483 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733541 12.950510 2.585603 17 C 5.532678 3.771445 4.794575 12.265961 2.559821 18 C 1.384324 6.010962 7.768204 6.884059 4.467457 19 C 6.873644 5.288871 5.296734 14.257130 3.879799 20 C 6.870255 4.803276 5.348277 13.628007 3.857593 21 C 6.048933 2.209455 1.325951 12.216633 3.628887 22 C 2.320137 6.531674 7.994672 7.797481 4.856444 23 C 7.426521 5.450455 5.562052 14.542821 4.347263 24 C 2.461847 6.697408 8.586081 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656262 4.163058 26 C 3.755692 7.883859 9.659786 4.843555 6.864721 27 C 2.838257 6.471438 8.542943 4.846807 5.615124 28 C 4.892332 8.724914 10.565992 3.518451 7.959427 29 C 4.226367 7.467988 9.551905 3.521239 6.906404 30 C 5.089077 8.545903 10.523550 2.596356 7.985696 31 C 6.487331 9.668071 11.648441 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933026 2.742840 4.174207 9.418349 2.165306 34 H 4.045906 3.318163 3.932662 11.087483 2.198709 35 H 2.826215 5.329315 7.218626 9.362324 2.845344 36 H 4.087160 5.565235 7.048311 11.108717 2.785481 37 H 3.283412 6.432118 8.037181 10.194965 3.518417 38 H 3.789550 1.955362 4.093502 9.699042 1.947386 39 H 5.312559 3.618573 5.026589 11.573666 2.720136 40 H 7.600212 6.119319 5.845829 15.090237 4.741281 41 H 7.617603 5.381892 5.939584 14.049542 4.727916 42 H 6.399729 3.239110 2.152532 12.829252 4.032850 43 H 3.362963 7.398798 8.745730 7.767970 5.879041 44 H 7.108890 2.106050 2.152872 11.809212 5.000803 45 H 4.118720 8.312911 9.932594 5.643975 7.164565 46 H 2.455536 5.721205 7.879239 5.665598 4.826091 47 H 5.858997 9.678216 11.442036 3.498389 8.941538 48 H 4.854204 7.586899 9.732294 3.503402 7.224482 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459649 5.944433 4.303325 2.231790 19 C 4.457998 4.424018 2.457947 4.878292 5.847114 20 C 4.761919 4.829533 2.447150 4.710303 6.199296 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563966 7.076571 5.360066 3.595841 25 C 5.686742 3.495985 4.290462 6.627009 6.184583 26 C 6.194402 6.714482 8.378528 6.636017 4.748972 27 C 5.233979 5.791935 7.081814 5.410646 4.130385 28 C 7.386265 7.832970 9.479929 7.714769 5.997409 29 C 6.598501 7.055412 8.351325 6.685483 5.518911 30 C 7.568435 7.989989 9.476288 7.744372 6.327921 31 C 8.945428 9.309612 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771563 39 H 3.774077 3.895030 2.132920 3.656859 4.977995 40 H 5.167464 5.105774 3.433306 5.655369 6.482975 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968837 5.511730 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346988 7.024444 45 H 6.384028 6.906570 8.651707 6.939486 4.881943 46 H 4.577296 5.181735 6.231801 4.653707 3.718302 47 H 8.327265 8.741168 10.466014 8.688267 6.895607 48 H 7.057962 7.474628 8.593890 7.015694 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800897 4.352644 6.837765 4.569119 5.043400 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298040 9.216260 25 C 4.952645 4.418290 7.270854 5.637826 5.159939 26 C 9.160859 9.208753 2.518005 10.530113 10.575915 27 C 8.135036 7.619913 2.489249 9.445290 8.997572 28 C 10.354927 10.202245 3.790253 11.718135 11.583962 29 C 9.456138 8.788646 3.771493 10.750168 10.157293 30 C 10.496200 10.022488 4.287724 11.826987 11.402488 31 C 11.842531 11.241084 5.720094 13.159601 12.612418 32 H 2.750736 3.857302 4.323177 3.978580 4.823991 33 H 4.149828 4.513290 3.628376 5.486150 5.771442 34 H 2.902042 4.139860 4.791176 4.181588 5.135332 35 H 4.588928 3.870990 4.121351 5.613338 5.026835 36 H 3.402005 3.024749 5.370346 4.186846 3.872564 37 H 4.571191 4.651742 4.315639 5.534680 5.600017 38 H 4.050795 2.940724 4.957545 5.114392 4.265026 39 H 3.355168 1.083173 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845017 2.168451 8.975960 3.404313 1.083824 42 H 3.721616 4.830638 7.109793 4.414800 5.398654 43 H 7.612516 8.387924 2.218439 8.951151 9.636121 44 H 5.844300 4.979467 7.978432 6.428705 5.631605 45 H 9.289299 9.603529 2.749889 10.658834 10.943144 46 H 7.369374 6.657673 2.675478 8.636578 8.025441 47 H 11.288156 11.233571 4.665551 12.659246 12.613428 48 H 9.790282 8.865465 4.638582 11.031531 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804310 2.546449 9.844817 0.000000 25 C 2.096058 7.722293 5.704809 7.931759 0.000000 26 C 8.866471 3.040589 11.151281 1.406465 9.065508 27 C 7.928701 3.785775 9.802040 1.406135 7.695572 28 C 9.885590 4.426587 12.256481 2.431518 9.867197 29 C 9.051129 4.970837 11.038162 2.431243 8.620507 30 C 9.976756 5.237712 12.213623 2.813531 9.671278 31 C 11.193331 6.646523 13.486264 4.245917 10.733946 32 H 4.986678 4.229908 4.847638 5.704626 6.082910 33 H 3.212807 3.871122 6.152573 4.633061 3.882066 34 H 2.658149 4.642354 5.125874 6.040115 4.151326 35 H 6.441963 4.883769 5.769504 4.927684 6.570755 36 H 6.205531 5.795620 4.359812 6.424045 6.645256 37 H 7.051432 4.633136 5.967352 5.385284 7.643518 38 H 3.709967 5.718070 5.167906 5.629198 3.182079 39 H 4.733813 7.337599 3.378697 7.476989 4.359051 40 H 5.075418 8.535149 2.164661 10.006482 6.379543 41 H 5.829384 9.484966 2.145790 9.896384 5.632466 42 H 1.080850 6.991690 5.196261 8.194221 3.154959 43 H 7.673279 1.079819 9.861363 2.953569 8.536806 44 H 3.140449 8.543307 6.307215 8.497096 1.081039 45 H 9.046939 2.744150 11.396703 2.166607 9.473614 46 H 7.308772 4.047833 8.896040 2.148702 6.968489 47 H 10.748594 5.087280 13.247586 3.414328 10.790046 48 H 9.353569 5.911639 11.188429 3.414062 8.690965 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101088 7.535762 8.417275 33 H 5.733656 4.909769 6.823703 6.145378 7.008901 34 H 7.083218 6.476351 8.293762 7.780460 8.610061 35 H 6.262552 4.725548 7.206745 5.914082 7.064966 36 H 7.717614 6.398444 8.780434 7.641871 8.755378 37 H 6.541025 5.591916 7.645915 6.848175 7.787935 38 H 6.965604 5.254129 7.809389 6.323613 7.537073 39 H 8.870162 7.072741 9.756068 8.149011 9.442419 40 H 11.179349 10.263172 12.416468 11.595520 12.615824 41 H 11.280768 9.549394 12.217307 10.632504 11.929676 42 H 9.188360 8.482208 10.289110 9.661899 10.512509 43 H 2.932052 4.329674 4.271319 5.333230 5.317428 44 H 9.627927 8.110044 10.316024 8.910172 9.992706 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969284 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483430 4.864427 4.903142 1.774367 38 H 8.700178 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314121 4.552822 4.598602 3.559431 40 H 13.975275 4.506071 6.160858 4.660336 6.484496 41 H 13.077557 5.801476 6.627303 6.136240 5.586592 42 H 11.776152 4.948297 3.598870 2.560377 6.873851 43 H 6.655945 5.164324 4.722179 5.433224 5.936488 44 H 10.955831 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867869 5.948308 7.113306 6.724849 46 H 4.608234 5.582591 4.415832 5.965803 3.871715 47 H 2.679506 8.980832 7.715790 9.136453 8.224851 48 H 2.681522 8.061403 6.627387 8.296534 6.131091 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164185 4.713443 2.454637 0.000000 40 H 4.993426 6.183435 6.090260 4.956631 0.000000 41 H 4.535131 6.302390 4.815645 2.503486 4.302640 42 H 6.467756 7.226497 4.536983 5.388227 4.703639 43 H 6.827654 5.588286 6.718538 8.400806 9.375077 44 H 7.335235 8.394377 3.709958 4.758053 7.205003 45 H 8.026142 6.748351 7.500534 9.376276 11.218927 46 H 5.569774 4.982444 4.337198 6.054031 9.507586 47 H 9.765313 8.558166 8.841857 10.813945 13.319404 48 H 7.888285 7.263628 6.398448 8.119454 11.935395 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666844 0.000000 44 H 5.920342 4.170250 9.359244 0.000000 45 H 11.718165 9.246059 2.271329 10.118327 0.000000 46 H 8.531356 7.926970 4.798471 7.359510 4.300287 47 H 13.268185 11.104852 4.721840 11.245080 2.456556 48 H 10.575613 10.055067 6.354235 8.859987 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565773920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2630. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1627 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1627 969. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000212 -0.000000784 -0.000000571 2 9 0.000000140 -0.000000865 -0.000000131 3 9 0.000000021 -0.000000092 -0.000000122 4 8 -0.000000079 0.000000360 0.000000153 5 7 -0.000000163 -0.000000397 0.000000798 6 7 -0.000000015 0.000000026 -0.000000334 7 7 -0.000000228 -0.000000032 0.000000996 8 7 -0.000000272 -0.000000508 0.000001365 9 7 -0.000000155 0.000001196 0.000000122 10 6 -0.000000011 -0.000000096 0.000000002 11 6 0.000000111 -0.000000126 -0.000000438 12 6 -0.000000026 -0.000000428 0.000000317 13 6 -0.000000006 -0.000000080 -0.000000081 14 6 0.000000163 0.000000241 -0.000000787 15 6 0.000000192 -0.000000230 -0.000000524 16 6 0.000000090 -0.000000430 -0.000000282 17 6 -0.000000039 0.000000296 0.000000110 18 6 0.000000049 -0.000000142 -0.000000367 19 6 0.000000052 -0.000000483 -0.000000178 20 6 -0.000000023 0.000000305 0.000000043 21 6 -0.000000141 -0.000000679 0.000000969 22 6 0.000000181 -0.000000617 -0.000000447 23 6 0.000000082 -0.000000074 -0.000000101 24 6 0.000000071 0.000000137 -0.000000256 25 6 -0.000000338 -0.000000047 0.000001378 26 6 0.000000165 0.000000002 -0.000000312 27 6 -0.000000027 0.000000588 -0.000000194 28 6 0.000000022 0.000000285 -0.000000303 29 6 0.000000028 0.000000848 0.000000013 30 6 -0.000000006 0.000000698 -0.000000069 31 6 -0.000000189 0.000000939 0.000000068 32 1 0.000000196 -0.000000454 -0.000000579 33 1 -0.000000055 -0.000000396 0.000000379 34 1 0.000000017 -0.000000765 0.000000226 35 1 0.000000099 0.000000544 -0.000000658 36 1 0.000000171 0.000000311 -0.000000800 37 1 0.000000243 0.000000166 -0.000001105 38 1 -0.000000126 0.000000368 0.000000440 39 1 -0.000000094 0.000000606 0.000000142 40 1 0.000000127 -0.000000790 -0.000000245 41 1 -0.000000075 0.000000608 0.000000084 42 1 -0.000000122 -0.000001011 0.000000901 43 1 0.000000205 -0.000000811 -0.000000533 44 1 -0.000000390 0.000000165 0.000001602 45 1 0.000000127 -0.000000342 -0.000000435 46 1 -0.000000058 0.000000683 -0.000000087 47 1 0.000000019 0.000000139 -0.000000268 48 1 -0.000000144 0.000001171 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001602 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000022 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 Trust test= 0.00D+00 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.78541537D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 -0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92374 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 0.00000 0.00000 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 -0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99645 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 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0.00000 0.00000 -0.00000 -0.00000 3.13882 D30 -0.90671 -0.00000 0.00000 0.00000 0.00000 -0.90671 D31 1.26450 -0.00000 0.00000 0.00000 0.00000 1.26450 D32 -2.97088 -0.00000 0.00000 -0.00000 -0.00000 -2.97088 D33 -2.97440 -0.00000 0.00000 0.00000 0.00000 -2.97440 D34 -0.80319 0.00000 0.00000 -0.00000 -0.00000 -0.80319 D35 1.24461 -0.00000 0.00000 -0.00000 -0.00000 1.24461 D36 1.18753 -0.00000 0.00000 -0.00000 -0.00000 1.18753 D37 -2.92445 -0.00000 0.00000 -0.00000 -0.00000 -2.92445 D38 -0.87665 -0.00000 0.00000 -0.00000 -0.00000 -0.87665 D39 1.15717 0.00000 0.00000 -0.00000 -0.00000 1.15717 D40 -0.92874 0.00000 0.00000 -0.00000 -0.00000 -0.92874 D41 -3.02844 0.00000 0.00000 -0.00000 -0.00000 -3.02844 D42 -3.07933 -0.00000 0.00000 -0.00000 -0.00000 -3.07933 D43 1.11795 -0.00000 0.00000 -0.00000 -0.00000 1.11795 D44 -0.98175 -0.00000 0.00000 -0.00000 -0.00000 -0.98176 D45 -0.97061 0.00000 0.00000 -0.00000 -0.00000 -0.97061 D46 -3.05652 0.00000 0.00000 -0.00000 -0.00000 -3.05652 D47 1.12697 0.00000 0.00000 -0.00000 -0.00000 1.12697 D48 -3.09135 -0.00000 0.00000 -0.00000 -0.00000 -3.09135 D49 0.05740 -0.00000 0.00000 -0.00000 -0.00000 0.05740 D50 1.13564 -0.00000 0.00000 -0.00000 -0.00000 1.13564 D51 -1.99880 -0.00000 0.00000 -0.00000 -0.00000 -1.99880 D52 -0.97974 0.00000 0.00000 -0.00000 -0.00000 -0.97974 D53 2.16900 0.00000 0.00000 -0.00000 -0.00000 2.16900 D54 1.12591 -0.00000 0.00000 0.00000 0.00000 1.12591 D55 -0.97779 -0.00000 0.00000 0.00000 0.00000 -0.97778 D56 -3.06642 -0.00000 0.00000 0.00000 0.00000 -3.06642 D57 -1.07871 0.00000 0.00000 0.00000 0.00000 -1.07871 D58 3.10078 0.00000 0.00000 0.00000 0.00000 3.10079 D59 1.01215 0.00000 0.00000 0.00000 0.00000 1.01215 D60 -3.12148 0.00000 0.00000 0.00000 0.00000 -3.12148 D61 1.05801 0.00000 0.00000 0.00000 0.00000 1.05801 D62 -1.03062 0.00000 0.00000 0.00000 0.00000 -1.03062 D63 1.96625 -0.00000 0.00000 0.00000 0.00000 1.96626 D64 -1.21101 -0.00000 0.00000 0.00000 0.00000 -1.21101 D65 -2.13186 -0.00000 0.00000 0.00000 0.00000 -2.13186 D66 0.97406 0.00000 0.00000 0.00000 0.00000 0.97407 D67 -0.07107 -0.00000 0.00000 0.00000 0.00000 -0.07106 D68 3.03486 0.00000 0.00000 0.00000 0.00000 3.03486 D69 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D70 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D71 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D74 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D75 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00426 D76 -3.12930 -0.00000 0.00000 -0.00000 -0.00000 -3.12930 D77 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D78 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D79 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D80 -3.13945 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D81 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D82 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D83 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00825 0.00000 0.00000 0.00000 0.00000 -0.00825 D85 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D86 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D87 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D88 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D89 -3.05550 -0.00000 0.00000 -0.00003 -0.00003 -3.05553 D90 0.08707 -0.00000 0.00000 -0.00003 -0.00003 0.08704 D91 0.09071 -0.00000 0.00000 -0.00003 -0.00003 0.09067 D92 -3.04991 -0.00000 0.00000 -0.00003 -0.00003 -3.04994 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 -0.00000 -0.00000 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.523973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801154 2.573666 2 9 0 -3.571808 -1.088432 1.762076 3 9 0 -7.055757 -1.114350 -1.388145 4 8 0 -0.881493 0.248940 -1.298832 5 7 0 -2.097695 2.061158 0.693428 6 7 0 1.545450 -1.031312 0.247032 7 7 0 -1.780919 2.763221 -0.430095 8 7 0 -3.429267 3.811263 0.714023 9 7 0 8.644189 1.043179 -1.642077 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588492 0.252274 12 6 0 -1.417774 0.807714 0.993750 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813846 -2.555119 -0.943454 15 6 0 0.473756 -1.417741 0.869464 16 6 0 -3.985249 -0.883652 0.479318 17 6 0 -3.549058 -0.283561 -1.777165 18 6 0 2.657254 -1.002422 1.071296 19 6 0 -5.327665 -1.107729 0.209041 20 6 0 -4.888880 -0.495669 -2.100924 21 6 0 -3.082336 2.703243 1.354396 22 6 0 2.414601 -1.387446 2.368536 23 6 0 -5.757331 -0.904314 -1.097019 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610167 3.797927 -0.369605 26 6 0 5.138491 -0.616812 1.258703 27 6 0 4.007939 -0.103730 -0.816657 28 6 0 6.344638 -0.202524 0.711597 29 6 0 5.210077 0.312414 -1.373793 30 6 0 6.390327 0.267282 -0.612926 31 6 0 7.633468 0.695273 -1.181392 32 1 0 -1.542248 -2.027669 1.017399 33 1 0 -0.355614 1.018409 1.134290 34 1 0 -1.835897 0.425656 1.924257 35 1 0 -0.157223 -2.147937 -1.712956 36 1 0 -1.803881 -2.721145 -1.375108 37 1 0 -0.415029 -3.519415 -0.617072 38 1 0 -1.049490 1.210156 -1.366281 39 1 0 -2.849503 0.027231 -2.543516 40 1 0 -6.008122 -1.427819 0.988360 41 1 0 -5.258938 -0.349812 -3.109119 42 1 0 -3.501922 2.336902 2.280668 43 1 0 3.102667 -1.446917 3.198618 44 1 0 -2.616095 4.564911 -1.131410 45 1 0 5.127378 -0.983359 2.279609 46 1 0 3.094387 -0.069987 -1.398049 47 1 0 7.254716 -0.241931 1.300129 48 1 0 5.242804 0.674031 -2.395819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782202 4.697070 0.000000 4 O 4.676225 4.289000 6.323613 0.000000 5 N 5.154892 3.637985 6.244932 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149411 4.799494 7 N 6.022562 4.779972 6.616444 2.808074 1.362184 8 N 7.241520 5.012558 6.467782 4.820050 2.199176 9 N 9.388879 12.859340 15.849534 9.564897 11.039880 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392177 2.404639 3.867677 12 C 3.742965 2.970784 6.415186 2.419867 1.457261 13 C 5.059764 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421449 2.827298 5.063364 15 C 1.768805 4.155935 7.866538 3.052218 4.329675 16 C 5.260098 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761931 3.702431 18 C 2.554503 6.267838 10.020178 4.439160 5.669025 19 C 6.559980 2.344210 2.353157 4.886991 4.550734 20 C 7.441399 4.124174 2.363510 4.154148 4.704942 21 C 6.039663 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195342 5.921120 23 C 7.526504 3.603447 1.347137 5.014431 5.039113 24 C 4.000754 7.643281 11.181129 5.223399 6.599256 25 C 7.163519 5.417132 6.703071 4.055501 2.099770 26 C 4.730119 8.737570 12.488116 6.597781 7.736501 27 C 4.997736 8.066726 11.124447 4.925790 6.651756 28 C 6.107512 10.011206 13.594518 7.514161 8.740570 29 C 6.318623 9.429611 12.348544 6.092362 7.793269 30 C 6.798876 10.330669 13.539093 7.304120 8.773315 31 C 8.227312 11.721938 14.801716 8.527459 10.003805 32 H 2.781433 2.357079 6.084371 3.314283 4.139080 33 H 3.353850 3.895741 7.470158 2.605516 2.077626 34 H 3.475209 2.309145 6.371072 3.366068 2.063575 35 H 4.395666 4.985759 6.983092 2.537929 5.222317 36 H 4.792827 3.953889 5.492191 3.110952 5.218773 37 H 3.807222 4.640612 7.104799 3.857835 5.974243 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896137 40 H 6.953445 2.578651 2.616024 5.858762 5.248941 41 H 8.398247 5.207735 2.602850 4.774690 5.501418 42 H 5.941744 3.465074 6.164501 4.902964 2.137105 43 H 2.458085 6.836724 11.150901 6.243118 6.754727 44 H 8.099242 6.422300 7.213218 4.654512 3.141266 45 H 4.460954 8.715200 12.723928 7.101431 7.999170 46 H 4.925315 7.447266 10.203735 3.989884 5.989471 47 H 6.807331 10.869388 14.586897 8.555317 9.650901 48 H 7.140770 9.904128 12.468693 6.236272 8.083965 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633109 10.635334 12.608801 0.000000 10 C 3.240262 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566552 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474083 4.457982 11.854983 1.542537 14 C 3.050495 5.429871 7.079440 10.143483 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733542 12.950510 2.585603 17 C 5.532677 3.771444 4.794575 12.265960 2.559821 18 C 1.384325 6.010958 7.768201 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257130 3.879799 20 C 6.870255 4.803275 5.348276 13.628006 3.857593 21 C 6.048931 2.209455 1.325951 12.216631 3.628888 22 C 2.320137 6.531673 7.994672 7.797482 4.856444 23 C 7.426521 5.450454 5.562052 14.542820 4.347263 24 C 2.461847 6.697404 8.586076 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656258 4.163058 26 C 3.755694 7.883838 9.659762 4.843554 6.864715 27 C 2.838256 6.471454 8.542961 4.846807 5.615129 28 C 4.892333 8.724895 10.565969 3.518451 7.959422 29 C 4.226366 7.468002 9.551921 3.521238 6.906408 30 C 5.089077 8.545900 10.523546 2.596356 7.985696 31 C 6.487330 9.668068 11.648437 1.163970 9.303086 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933023 2.742839 4.174207 9.418349 2.165306 34 H 4.045905 3.318163 3.932661 11.087483 2.198709 35 H 2.826216 5.329315 7.218626 9.362324 2.845344 36 H 4.087161 5.565235 7.048311 11.108717 2.785481 37 H 3.283414 6.432118 8.037182 10.194966 3.518417 38 H 3.789548 1.955363 4.093502 9.699039 1.947386 39 H 5.312559 3.618572 5.026588 11.573665 2.720136 40 H 7.600212 6.119320 5.845830 15.090237 4.741281 41 H 7.617604 5.381891 5.939583 14.049540 4.727916 42 H 6.399727 3.239110 2.152531 12.829251 4.032850 43 H 3.362963 7.398800 8.745732 7.767971 5.879042 44 H 7.108887 2.106050 2.152872 11.809208 5.000804 45 H 4.118723 8.312877 9.932554 5.643974 7.164556 46 H 2.455533 5.721242 7.879277 5.665598 4.826104 47 H 5.858998 9.678188 11.442001 3.498389 8.941530 48 H 4.854203 7.586927 9.732325 3.503401 7.224490 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554168 24 C 4.957893 5.563964 7.076570 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194404 6.714468 8.378523 6.636027 4.748973 27 C 5.233978 5.791948 7.081818 5.410637 4.130384 28 C 7.386266 7.832957 9.479925 7.714778 5.997410 29 C 6.598500 7.055422 8.351329 6.685476 5.518911 30 C 7.568435 7.989988 9.476287 7.744372 6.327921 31 C 8.945428 9.309611 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639253 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774077 3.895029 2.132919 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647554 43 H 4.968837 5.511732 7.240146 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384031 6.906546 8.651700 6.939503 4.881945 46 H 4.577294 5.181761 6.231810 4.653689 3.718301 47 H 8.327267 8.741150 10.466008 8.688279 6.895608 48 H 7.057960 7.474646 8.593896 7.015681 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352643 6.837762 4.569119 5.043399 22 C 6.691863 7.346471 1.374756 8.042658 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844908 1.474387 9.298040 9.216259 25 C 4.952646 4.418289 7.270850 5.637827 5.159938 26 C 9.160855 9.208749 2.518006 10.530110 10.575913 27 C 8.135040 7.619916 2.489249 9.445294 8.997574 28 C 10.354924 10.202242 3.790253 11.718132 11.583960 29 C 9.456142 8.788649 3.771493 10.750171 10.157295 30 C 10.496200 10.022488 4.287725 11.826987 11.402488 31 C 11.842531 11.241083 5.720094 13.159600 12.612417 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791175 4.181588 5.135331 35 H 4.588928 3.870991 4.121352 5.613339 5.026836 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571192 4.651743 4.315642 5.534681 5.600018 38 H 4.050796 2.940724 4.957543 5.114393 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109790 4.414800 5.398653 43 H 7.612517 8.387924 2.218439 8.951152 9.636122 44 H 5.844302 4.979467 7.978428 6.428706 5.631605 45 H 9.289292 9.603524 2.749890 10.658829 10.943140 46 H 7.369382 6.657680 2.675478 8.636585 8.025446 47 H 11.288150 11.233566 4.665551 12.659241 12.613424 48 H 9.790288 8.865470 4.638583 11.031535 10.203243 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116591 8.889542 0.000000 24 C 7.804306 2.546449 9.844817 0.000000 25 C 2.096058 7.722292 5.704809 7.931755 0.000000 26 C 8.866449 3.040589 11.151279 1.406466 9.065484 27 C 7.928718 3.785776 9.802043 1.406135 7.695590 28 C 9.885571 4.426587 12.256478 2.431518 9.867175 29 C 9.051143 4.970838 11.038165 2.431243 8.620523 30 C 9.976753 5.237712 12.213623 2.813532 9.671274 31 C 11.193329 6.646524 13.486263 4.245917 10.733942 32 H 4.986679 4.229907 4.847640 5.704626 6.082910 33 H 3.212807 3.871122 6.152573 4.633058 3.882066 34 H 2.658149 4.642354 5.125873 6.040113 4.151326 35 H 6.441963 4.883769 5.769505 4.927686 6.570755 36 H 6.205532 5.795620 4.359813 6.424047 6.645256 37 H 7.051432 4.633136 5.967353 5.385287 7.643518 38 H 3.709967 5.718069 5.167906 5.629195 3.182080 39 H 4.733812 7.337599 3.378697 7.476988 4.359051 40 H 5.075419 8.535149 2.164662 10.006482 6.379544 41 H 5.829383 9.484966 2.145790 9.896384 5.632465 42 H 1.080850 6.991691 5.196260 8.194218 3.154959 43 H 7.673282 1.079819 9.861364 2.953570 8.536807 44 H 3.140449 8.543306 6.307215 8.497091 1.081039 45 H 9.046903 2.744148 11.396699 2.166607 9.473575 46 H 7.308807 4.047835 8.896046 2.148702 6.968528 47 H 10.748564 5.087279 13.247582 3.414328 10.790013 48 H 9.353596 5.911641 11.188433 3.414062 8.690996 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733639 4.909784 6.823688 6.145391 7.008899 34 H 7.083205 6.476363 8.293751 7.780470 8.610060 35 H 6.262563 4.725538 7.206753 5.914074 7.064967 36 H 7.717623 6.398436 8.780442 7.641864 8.755379 37 H 6.541041 5.591903 7.645928 6.848165 7.787937 38 H 6.965591 5.254138 7.809377 6.323621 7.537070 39 H 8.870159 7.072744 9.756064 8.149013 9.442418 40 H 11.179347 10.263175 12.416465 11.595523 12.615824 41 H 11.280766 9.549395 12.217305 10.632506 11.929675 42 H 9.188339 8.482224 10.289092 9.661913 10.512507 43 H 2.932051 4.329677 4.271318 5.333232 5.317429 44 H 9.627902 8.110062 10.316000 8.910188 9.992701 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969284 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102766 2.483430 4.864427 4.903142 1.774367 38 H 8.700175 4.050710 2.602132 3.472969 3.491864 39 H 10.592183 4.314121 4.552821 4.598601 3.559432 40 H 13.975275 4.506072 6.160858 4.660336 6.484496 41 H 13.077556 5.801477 6.627302 6.136239 5.586593 42 H 11.776150 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164323 4.722181 5.433226 5.936487 44 H 10.955827 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867872 5.948279 7.113283 6.724866 46 H 4.608234 5.582588 4.415863 5.965825 3.871693 47 H 2.679506 8.980834 7.715768 9.136435 8.224863 48 H 2.681522 8.061400 6.627409 8.296550 6.131076 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454637 0.000000 40 H 4.993427 6.183436 6.090261 4.956631 0.000000 41 H 4.535133 6.302392 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388226 4.703639 43 H 6.827653 5.588285 6.718538 8.400807 9.375078 44 H 7.335236 8.394377 3.709959 4.758052 7.205004 45 H 8.026158 6.748378 7.500515 9.376271 11.218922 46 H 5.569757 4.982417 4.337221 6.054038 9.507592 47 H 9.765325 8.558186 8.841840 10.813940 13.319399 48 H 7.888272 7.263608 6.398464 8.119458 11.935400 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666846 0.000000 44 H 5.920341 4.170250 9.359245 0.000000 45 H 11.718162 9.246024 2.271324 10.118287 0.000000 46 H 8.531359 7.927002 4.798474 7.359550 4.300288 47 H 13.268182 11.104823 4.721838 11.245044 2.456556 48 H 10.575615 10.055093 6.354238 8.860021 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565426642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1627 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1643 1445. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000224 -0.000000791 -0.000000574 2 9 0.000000143 -0.000000845 -0.000000270 3 9 0.000000112 -0.000000080 -0.000000107 4 8 -0.000000061 0.000000373 0.000000140 5 7 -0.000000068 -0.000000381 0.000000601 6 7 0.000000225 0.000000091 -0.000000384 7 7 -0.000000294 0.000000044 0.000001081 8 7 -0.000000331 -0.000000398 0.000001387 9 7 -0.000000002 0.000001244 0.000000050 10 6 0.000000060 -0.000000013 -0.000000033 11 6 0.000000130 -0.000000169 -0.000000476 12 6 -0.000000067 -0.000000410 0.000000384 13 6 0.000000070 -0.000000090 0.000000104 14 6 0.000000156 0.000000242 -0.000000754 15 6 0.000000013 -0.000000290 -0.000000364 16 6 0.000000006 -0.000000498 -0.000000050 17 6 -0.000000065 0.000000316 -0.000000065 18 6 0.000000220 -0.000000171 -0.000000342 19 6 0.000000119 -0.000000472 -0.000000189 20 6 -0.000000056 0.000000306 -0.000000002 21 6 -0.000000195 -0.000000735 0.000001099 22 6 0.000000159 -0.000000536 -0.000000589 23 6 -0.000000070 -0.000000113 -0.000000064 24 6 0.000000020 0.000000145 -0.000000323 25 6 -0.000000212 -0.000000180 0.000001251 26 6 -0.000000071 -0.000000045 -0.000000330 27 6 0.000000001 0.000000544 -0.000000001 28 6 0.000000071 0.000000243 -0.000000180 29 6 -0.000000173 0.000000848 -0.000000047 30 6 -0.000000009 0.000000713 -0.000000131 31 6 -0.000000234 0.000000930 0.000000101 32 1 0.000000143 -0.000000445 -0.000000588 33 1 -0.000000062 -0.000000417 0.000000367 34 1 0.000000024 -0.000000783 0.000000229 35 1 0.000000120 0.000000551 -0.000000679 36 1 0.000000146 0.000000307 -0.000000807 37 1 0.000000250 0.000000171 -0.000001103 38 1 -0.000000160 0.000000339 0.000000480 39 1 -0.000000077 0.000000616 0.000000102 40 1 0.000000145 -0.000000777 -0.000000273 41 1 -0.000000066 0.000000611 0.000000070 42 1 -0.000000131 -0.000001037 0.000000924 43 1 0.000000168 -0.000000801 -0.000000555 44 1 -0.000000402 0.000000176 0.000001603 45 1 0.000000150 -0.000000353 -0.000000468 46 1 -0.000000020 0.000000703 -0.000000076 47 1 0.000000073 0.000000126 -0.000000258 48 1 -0.000000121 0.000001189 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001603 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000030 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 4.00D-11 DEPred=-3.52D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-7.88768959D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92374 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.10526 A59 2.25020 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 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D120 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.934440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801146 2.573670 2 9 0 -3.571807 -1.088428 1.762078 3 9 0 -7.055756 -1.114358 -1.388143 4 8 0 -0.881493 0.248939 -1.298833 5 7 0 -2.097696 2.061160 0.693423 6 7 0 1.545450 -1.031312 0.247033 7 7 0 -1.780921 2.763221 -0.430102 8 7 0 -3.429269 3.811264 0.714014 9 7 0 8.644190 1.043179 -1.642076 10 6 0 -1.567085 -0.226785 -0.158141 11 6 0 -0.895875 -1.588490 0.252276 12 6 0 -1.417774 0.807717 0.993747 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813845 -2.555119 -0.943450 15 6 0 0.473756 -1.417738 0.869467 16 6 0 -3.985248 -0.883651 0.479320 17 6 0 -3.549058 -0.283566 -1.777165 18 6 0 2.657255 -1.002420 1.071297 19 6 0 -5.327664 -1.107731 0.209043 20 6 0 -4.888879 -0.495677 -2.100924 21 6 0 -3.082337 2.703246 1.354390 22 6 0 2.414601 -1.387439 2.368538 23 6 0 -5.757331 -0.904320 -1.097017 24 6 0 3.950185 -0.573004 0.507603 25 6 0 -2.610170 3.797926 -0.369614 26 6 0 5.138496 -0.616841 1.258695 27 6 0 4.007935 -0.103704 -0.816646 28 6 0 6.344644 -0.202552 0.711589 29 6 0 5.210073 0.312440 -1.373783 30 6 0 6.390327 0.267282 -0.612925 31 6 0 7.633468 0.695273 -1.181390 32 1 0 -1.542249 -2.027666 1.017402 33 1 0 -0.355614 1.018413 1.134287 34 1 0 -1.835897 0.425661 1.924255 35 1 0 -0.157222 -2.147939 -1.712952 36 1 0 -1.803880 -2.721147 -1.375103 37 1 0 -0.415027 -3.519415 -0.617065 38 1 0 -1.049492 1.210155 -1.366285 39 1 0 -2.849504 0.027224 -2.543518 40 1 0 -6.008120 -1.427819 0.988363 41 1 0 -5.258938 -0.349822 -3.109119 42 1 0 -3.501923 2.336907 2.280662 43 1 0 3.102667 -1.446905 3.198622 44 1 0 -2.616099 4.564908 -1.131421 45 1 0 5.127387 -0.983412 2.279592 46 1 0 3.094379 -0.069940 -1.398032 47 1 0 7.254726 -0.241981 1.300113 48 1 0 5.242796 0.674079 -2.395802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782200 4.697069 0.000000 4 O 4.676225 4.288999 6.323613 0.000000 5 N 5.154891 3.637984 6.244933 2.955060 0.000000 6 N 2.575969 5.337129 8.755652 3.149412 4.799496 7 N 6.022561 4.779971 6.616445 2.808074 1.362183 8 N 7.241518 5.012557 6.467784 4.820050 2.199176 9 N 9.388878 12.859339 15.849535 9.564898 11.039880 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392175 2.404640 3.867677 12 C 3.742964 2.970783 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155933 7.866536 3.052218 4.329675 16 C 5.260096 1.363207 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267837 10.020177 4.439161 5.669027 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039662 3.844812 6.154969 4.231659 1.348581 22 C 1.725638 6.024474 10.191903 5.195342 5.921120 23 C 7.526503 3.603447 1.347137 5.014432 5.039114 24 C 4.000753 7.643280 11.181129 5.223400 6.599258 25 C 7.163519 5.417131 6.703072 4.055500 2.099770 26 C 4.730118 8.737573 12.488117 6.597787 7.736517 27 C 4.997735 8.066721 11.124445 4.925785 6.651742 28 C 6.107511 10.011208 13.594520 7.514166 8.740585 29 C 6.318622 9.429606 12.348543 6.092358 7.793256 30 C 6.798875 10.330668 13.539093 7.304121 8.773317 31 C 8.227311 11.721936 14.801717 8.527460 10.003806 32 H 2.781433 2.357078 6.084368 3.314283 4.139080 33 H 3.353849 3.895740 7.470158 2.605516 2.077627 34 H 3.475208 2.309145 6.371073 3.366068 2.063576 35 H 4.395667 4.985758 6.983091 2.537930 5.222317 36 H 4.792827 3.953889 5.492189 3.110952 5.218773 37 H 3.807223 4.640612 7.104797 3.857835 5.974242 38 H 5.275999 4.629493 6.440423 0.978115 2.462790 39 H 6.519096 4.506057 4.508953 2.339116 3.896139 40 H 6.953442 2.578651 2.616023 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501419 42 H 5.941742 3.465073 6.164503 4.902964 2.137105 43 H 2.458085 6.836722 11.150899 6.243117 6.754725 44 H 8.099242 6.422299 7.213219 4.654511 3.141266 45 H 4.460954 8.715206 12.723930 7.101440 7.999198 46 H 4.925314 7.447257 10.203732 3.989872 5.989441 47 H 6.807331 10.869392 14.586900 8.555324 9.650923 48 H 7.140769 9.904121 12.468691 6.236264 8.083942 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635336 12.608802 0.000000 10 C 3.240263 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474082 4.457982 11.854983 1.542537 14 C 3.050494 5.429871 7.079439 10.143484 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733542 12.950509 2.585603 17 C 5.532678 3.771445 4.794576 12.265961 2.559821 18 C 1.384324 6.010961 7.768203 6.884059 4.467457 19 C 6.873644 5.288871 5.296735 14.257130 3.879799 20 C 6.870255 4.803276 5.348278 13.628007 3.857593 21 C 6.048932 2.209455 1.325951 12.216631 3.628888 22 C 2.320137 6.531674 7.994672 7.797481 4.856444 23 C 7.426521 5.450455 5.562053 14.542821 4.347264 24 C 2.461847 6.697407 8.586079 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656260 4.163058 26 C 3.755692 7.883856 9.659782 4.843555 6.864720 27 C 2.838256 6.471439 8.542945 4.846807 5.615124 28 C 4.892332 8.724911 10.565988 3.518451 7.959426 29 C 4.226366 7.467989 9.551905 3.521239 6.906404 30 C 5.089077 8.545902 10.523548 2.596356 7.985696 31 C 6.487330 9.668070 11.648439 1.163970 9.303086 32 H 3.334678 5.010472 6.143777 10.966606 2.150741 33 H 2.933025 2.742840 4.174207 9.418348 2.165306 34 H 4.045906 3.318163 3.932662 11.087482 2.198709 35 H 2.826215 5.329315 7.218626 9.362324 2.845344 36 H 4.087161 5.565235 7.048311 11.108717 2.785482 37 H 3.283412 6.432118 8.037181 10.194966 3.518417 38 H 3.789550 1.955362 4.093501 9.699042 1.947386 39 H 5.312560 3.618573 5.026589 11.573667 2.720136 40 H 7.600212 6.119319 5.845830 15.090236 4.741281 41 H 7.617604 5.381893 5.939585 14.049542 4.727916 42 H 6.399728 3.239110 2.152532 12.829250 4.032850 43 H 3.362962 7.398799 8.745731 7.767970 5.879041 44 H 7.108889 2.106050 2.152872 11.809210 5.000803 45 H 4.118721 8.312907 9.932589 5.643975 7.164564 46 H 2.455535 5.721209 7.879243 5.665598 4.826093 47 H 5.858997 9.678212 11.442030 3.498389 8.941536 48 H 4.854204 7.586902 9.732296 3.503401 7.224483 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856925 4.507791 17 C 3.586201 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457998 4.424018 2.457947 4.878292 5.847114 20 C 4.761919 4.829534 2.447150 4.710303 6.199296 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091407 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563965 7.076571 5.360067 3.595841 25 C 5.686741 3.495985 4.290462 6.627009 6.184583 26 C 6.194403 6.714480 8.378527 6.636018 4.748972 27 C 5.233979 5.791936 7.081814 5.410645 4.130385 28 C 7.386265 7.832968 9.479928 7.714771 5.997409 29 C 6.598500 7.055413 8.351326 6.685482 5.518911 30 C 7.568435 7.989988 9.476288 7.744372 6.327921 31 C 8.945428 9.309611 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771563 39 H 3.774077 3.895030 2.132920 3.656859 4.977995 40 H 5.167464 5.105774 3.433306 5.655369 6.482975 41 H 5.645316 5.738288 3.432396 5.414084 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968837 5.511731 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346988 7.024443 45 H 6.384028 6.906567 8.651706 6.939489 4.881943 46 H 4.577296 5.181738 6.231802 4.653705 3.718302 47 H 8.327265 8.741165 10.466013 8.688269 6.895607 48 H 7.057961 7.474629 8.593891 7.015693 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352644 6.837764 4.569120 5.043401 22 C 6.691862 7.346471 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216260 25 C 4.952645 4.418290 7.270853 5.637827 5.159939 26 C 9.160858 9.208753 2.518005 10.530112 10.575915 27 C 8.135036 7.619914 2.489249 9.445290 8.997573 28 C 10.354926 10.202245 3.790253 11.718134 11.583963 29 C 9.456138 8.788647 3.771492 10.750168 10.157294 30 C 10.496200 10.022489 4.287724 11.826987 11.402489 31 C 11.842530 11.241084 5.720093 13.159600 12.612418 32 H 2.750736 3.857302 4.323177 3.978579 4.823990 33 H 4.149828 4.513290 3.628376 5.486150 5.771442 34 H 2.902042 4.139860 4.791175 4.181588 5.135331 35 H 4.588928 3.870990 4.121351 5.613338 5.026835 36 H 3.402005 3.024749 5.370346 4.186846 3.872564 37 H 4.571191 4.651742 4.315640 5.534679 5.600017 38 H 4.050795 2.940724 4.957546 5.114392 4.265027 39 H 3.355168 1.083173 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830638 7.109792 4.414801 5.398655 43 H 7.612515 8.387924 2.218439 8.951150 9.636121 44 H 5.844301 4.979467 7.978431 6.428706 5.631606 45 H 9.289297 9.603529 2.749889 10.658833 10.943144 46 H 7.369375 6.657675 2.675478 8.636579 8.025442 47 H 11.288155 11.233571 4.665551 12.659245 12.613428 48 H 9.790283 8.865466 4.638582 11.031531 10.203241 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116593 8.889541 0.000000 24 C 7.804309 2.546449 9.844817 0.000000 25 C 2.096058 7.722293 5.704810 7.931759 0.000000 26 C 8.866467 3.040589 11.151281 1.406465 9.065505 27 C 7.928703 3.785775 9.802041 1.406135 7.695574 28 C 9.885587 4.426587 12.256480 2.431518 9.867193 29 C 9.051129 4.970837 11.038163 2.431243 8.620508 30 C 9.976754 5.237712 12.213623 2.813531 9.671277 31 C 11.193330 6.646523 13.486264 4.245916 10.733944 32 H 4.986678 4.229908 4.847638 5.704626 6.082910 33 H 3.212807 3.871122 6.152573 4.633060 3.882066 34 H 2.658149 4.642354 5.125873 6.040114 4.151326 35 H 6.441963 4.883769 5.769504 4.927685 6.570755 36 H 6.205532 5.795620 4.359812 6.424046 6.645256 37 H 7.051432 4.633136 5.967351 5.385284 7.643518 38 H 3.709967 5.718071 5.167906 5.629199 3.182079 39 H 4.733814 7.337599 3.378697 7.476990 4.359052 40 H 5.075419 8.535148 2.164661 10.006482 6.379544 41 H 5.829385 9.484966 2.145790 9.896385 5.632466 42 H 1.080850 6.991690 5.196262 8.194220 3.154959 43 H 7.673279 1.079819 9.861362 2.953569 8.536806 44 H 3.140449 8.543307 6.307216 8.497095 1.081039 45 H 9.046934 2.744150 11.396702 2.166607 9.473609 46 H 7.308776 4.047833 8.896041 2.148702 6.968493 47 H 10.748590 5.087279 13.247586 3.414328 10.790042 48 H 9.353571 5.911639 11.188430 3.414062 8.690967 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101088 7.535762 8.417275 33 H 5.733653 4.909770 6.823700 6.145379 7.008900 34 H 7.083215 6.476352 8.293760 7.780460 8.610060 35 H 6.262554 4.725547 7.206746 5.914081 7.064967 36 H 7.717615 6.398443 8.780435 7.641871 8.755379 37 H 6.541027 5.591914 7.645917 6.848174 7.787935 38 H 6.965603 5.254131 7.809388 6.323614 7.537073 39 H 8.870163 7.072743 9.756068 8.149012 9.442420 40 H 11.179348 10.263172 12.416467 11.595520 12.615823 41 H 11.280769 9.549395 12.217308 10.632506 11.929677 42 H 9.188356 8.482209 10.289107 9.661900 10.512507 43 H 2.932052 4.329674 4.271319 5.333230 5.317428 44 H 9.627924 8.110046 10.316020 8.910173 9.992705 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969283 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730626 4.559516 1.776004 37 H 9.102766 2.483430 4.864426 4.903142 1.774367 38 H 8.700177 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314121 4.552822 4.598603 3.559432 40 H 13.975274 4.506070 6.160858 4.660336 6.484496 41 H 13.077557 5.801475 6.627303 6.136240 5.586592 42 H 11.776150 4.948297 3.598870 2.560377 6.873851 43 H 6.655945 5.164324 4.722179 5.433224 5.936488 44 H 10.955829 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867869 5.948304 7.113302 6.724851 46 H 4.608234 5.582591 4.415835 5.965805 3.871713 47 H 2.679506 8.980832 7.715787 9.136450 8.224853 48 H 2.681522 8.061402 6.627389 8.296535 6.131090 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164185 4.713443 2.454638 0.000000 40 H 4.993426 6.183435 6.090260 4.956631 0.000000 41 H 4.535131 6.302390 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388228 4.703639 43 H 6.827654 5.588286 6.718538 8.400807 9.375076 44 H 7.335235 8.394377 3.709958 4.758053 7.205003 45 H 8.026144 6.748354 7.500532 9.376276 11.218925 46 H 5.569772 4.982440 4.337201 6.054033 9.507586 47 H 9.765315 8.558169 8.841855 10.813946 13.319402 48 H 7.888284 7.263625 6.398450 8.119455 11.935395 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920343 4.170250 9.359244 0.000000 45 H 11.718165 9.246054 2.271329 10.118322 0.000000 46 H 8.531357 7.926973 4.798471 7.359514 4.300287 47 H 13.268185 11.104847 4.721840 11.245075 2.456556 48 H 10.575614 10.055069 6.354235 8.859990 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565994003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2998 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3092 380. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000179 -0.000000770 -0.000000599 2 9 0.000000107 -0.000000857 -0.000000181 3 9 -0.000000027 -0.000000098 -0.000000133 4 8 -0.000000077 0.000000316 0.000000139 5 7 -0.000000209 -0.000000446 0.000000958 6 7 -0.000000085 -0.000000003 -0.000000325 7 7 -0.000000160 -0.000000013 0.000000867 8 7 -0.000000178 -0.000000632 0.000001345 9 7 -0.000000281 0.000001153 0.000000180 10 6 -0.000000018 -0.000000134 0.000000035 11 6 0.000000125 -0.000000131 -0.000000421 12 6 -0.000000001 -0.000000484 0.000000301 13 6 -0.000000035 -0.000000070 -0.000000145 14 6 0.000000169 0.000000245 -0.000000798 15 6 0.000000227 -0.000000223 -0.000000524 16 6 0.000000129 -0.000000441 -0.000000192 17 6 -0.000000021 0.000000300 0.000000130 18 6 0.000000002 -0.000000111 -0.000000422 19 6 0.000000069 -0.000000484 -0.000000144 20 6 -0.000000005 0.000000313 0.000000027 21 6 -0.000000201 -0.000000563 0.000000914 22 6 0.000000167 -0.000000656 -0.000000389 23 6 0.000000095 -0.000000067 -0.000000120 24 6 0.000000057 0.000000131 -0.000000242 25 6 -0.000000466 0.000000056 0.000001478 26 6 0.000000237 0.000000014 -0.000000304 27 6 -0.000000043 0.000000605 -0.000000255 28 6 0.000000001 0.000000269 -0.000000256 29 6 0.000000007 0.000000843 -0.000000003 30 6 -0.000000086 0.000000669 -0.000000020 31 6 0.000000082 0.000001029 -0.000000057 32 1 0.000000217 -0.000000451 -0.000000586 33 1 -0.000000036 -0.000000377 0.000000382 34 1 0.000000011 -0.000000756 0.000000215 35 1 0.000000096 0.000000543 -0.000000656 36 1 0.000000173 0.000000311 -0.000000800 37 1 0.000000240 0.000000167 -0.000001107 38 1 -0.000000129 0.000000397 0.000000439 39 1 -0.000000086 0.000000609 0.000000147 40 1 0.000000120 -0.000000795 -0.000000237 41 1 -0.000000081 0.000000609 0.000000078 42 1 -0.000000097 -0.000000998 0.000000864 43 1 0.000000247 -0.000000816 -0.000000495 44 1 -0.000000377 0.000000145 0.000001604 45 1 0.000000122 -0.000000342 -0.000000405 46 1 -0.000000069 0.000000674 -0.000000096 47 1 0.000000027 0.000000150 -0.000000267 48 1 -0.000000137 0.000001170 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001604 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000039 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -3.91D-11 DEPred=-2.93D-12 R= 1.33D+01 Trust test= 1.33D+01 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.94134024D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.168977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801164 2.573660 2 9 0 -3.571807 -1.088436 1.762074 3 9 0 -7.055759 -1.114343 -1.388143 4 8 0 -0.881494 0.248941 -1.298833 5 7 0 -2.097693 2.061156 0.693433 6 7 0 1.545449 -1.031313 0.247029 7 7 0 -1.780917 2.763222 -0.430089 8 7 0 -3.429264 3.811261 0.714033 9 7 0 8.644190 1.043179 -1.642077 10 6 0 -1.567085 -0.226787 -0.158142 11 6 0 -0.895876 -1.588493 0.252269 12 6 0 -1.417772 0.807710 0.993751 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813847 -2.555117 -0.943461 15 6 0 0.473756 -1.417745 0.869460 16 6 0 -3.985249 -0.883652 0.479318 17 6 0 -3.549060 -0.283556 -1.777164 18 6 0 2.657254 -1.002424 1.071294 19 6 0 -5.327665 -1.107728 0.209041 20 6 0 -4.888882 -0.495662 -2.100923 21 6 0 -3.082333 2.703240 1.354403 22 6 0 2.414601 -1.387454 2.368532 23 6 0 -5.757333 -0.904309 -1.097018 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610164 3.797928 -0.369596 26 6 0 5.138485 -0.616782 1.258713 27 6 0 4.007944 -0.103759 -0.816667 28 6 0 6.344632 -0.202494 0.711608 29 6 0 5.210083 0.312385 -1.373803 30 6 0 6.390327 0.267282 -0.612926 31 6 0 7.633468 0.695274 -1.181392 32 1 0 -1.542249 -2.027673 1.017393 33 1 0 -0.355612 1.018404 1.134291 34 1 0 -1.835895 0.425651 1.924257 35 1 0 -0.157224 -2.147934 -1.712962 36 1 0 -1.803882 -2.721142 -1.375115 37 1 0 -0.415030 -3.519415 -0.617081 38 1 0 -1.049489 1.210158 -1.366279 39 1 0 -2.849505 0.027237 -2.543515 40 1 0 -6.008122 -1.427819 0.988360 41 1 0 -5.258941 -0.349801 -3.109117 42 1 0 -3.501919 2.336898 2.280674 43 1 0 3.102667 -1.446931 3.198614 44 1 0 -2.616093 4.564913 -1.131400 45 1 0 5.127367 -0.983303 2.279629 46 1 0 3.094396 -0.070037 -1.398067 47 1 0 7.254705 -0.241877 1.300148 48 1 0 5.242814 0.673980 -2.395838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676226 4.289000 6.323612 0.000000 5 N 5.154893 3.637986 6.244932 2.955061 0.000000 6 N 2.575968 5.337129 8.755654 3.149412 4.799492 7 N 6.022563 4.779973 6.616444 2.808075 1.362184 8 N 7.241520 5.012559 6.467781 4.820050 2.199176 9 N 9.388879 12.859339 15.849535 9.564898 11.039879 10 C 3.913958 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112905 6.392177 2.404639 3.867677 12 C 3.742966 2.970785 6.415185 2.419867 1.457261 13 C 5.059764 2.382019 4.151933 2.432295 2.947911 14 C 3.923026 4.132484 6.421451 2.827297 5.063364 15 C 1.768805 4.155934 7.866538 3.052218 4.329675 16 C 5.260097 1.363207 3.601203 3.752050 3.504370 17 C 6.303255 3.629678 3.624705 2.761931 3.702430 18 C 2.554503 6.267837 10.020178 4.439160 5.669022 19 C 6.559979 2.344210 2.353157 4.886991 4.550734 20 C 7.441399 4.124174 2.363510 4.154147 4.704941 21 C 6.039664 3.844814 6.154966 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195343 5.921119 23 C 7.526504 3.603447 1.347137 5.014431 5.039113 24 C 4.000754 7.643279 11.181130 5.223400 6.599253 25 C 7.163521 5.417133 6.703070 4.055501 2.099770 26 C 4.730119 8.737564 12.488114 6.597777 7.736482 27 C 4.997736 8.066730 11.124450 4.925798 6.651771 28 C 6.107512 10.011201 13.594517 7.514157 8.740554 29 C 6.318624 9.429614 12.348548 6.092368 7.793282 30 C 6.798877 10.330669 13.539094 7.304121 8.773314 31 C 8.227313 11.721937 14.801718 8.527460 10.003804 32 H 2.781432 2.357080 6.084372 3.314283 4.139081 33 H 3.353852 3.895742 7.470158 2.605517 2.077626 34 H 3.475210 2.309146 6.371072 3.366068 2.063575 35 H 4.395666 4.985759 6.983095 2.537929 5.222317 36 H 4.792826 3.953890 5.492193 3.110951 5.218773 37 H 3.807221 4.640612 7.104801 3.857834 5.974243 38 H 5.275999 4.629495 6.440424 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339114 3.896136 40 H 6.953444 2.578651 2.616024 5.858762 5.248941 41 H 8.398247 5.207735 2.602850 4.774690 5.501417 42 H 5.941744 3.465075 6.164500 4.902964 2.137105 43 H 2.458085 6.836723 11.150901 6.243120 6.754728 44 H 8.099244 6.422301 7.213217 4.654512 3.141266 45 H 4.460954 8.715191 12.723926 7.101424 7.999140 46 H 4.925316 7.447275 10.203741 3.989899 5.989503 47 H 6.807331 10.869380 14.586895 8.555310 9.650876 48 H 7.140771 9.904135 12.468698 6.236282 8.083989 6 7 8 9 10 6 N 0.000000 7 N 5.091336 0.000000 8 N 6.958189 2.263725 0.000000 9 N 7.633109 10.635333 12.608799 0.000000 10 C 3.240262 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566550 2.446062 3.625694 10.404139 1.555421 13 C 4.692807 3.474083 4.457982 11.854983 1.542537 14 C 3.050496 5.429871 7.079440 10.143484 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733543 12.950510 2.585603 17 C 5.532678 3.771444 4.794574 12.265961 2.559821 18 C 1.384325 6.010957 7.768198 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257131 3.879800 20 C 6.870256 4.803275 5.348275 13.628007 3.857593 21 C 6.048928 2.209455 1.325951 12.216629 3.628888 22 C 2.320137 6.531673 7.994671 7.797483 4.856444 23 C 7.426521 5.450454 5.562051 14.542821 4.347263 24 C 2.461847 6.697401 8.586072 5.409885 5.568064 25 C 6.400853 1.327376 1.358438 11.656257 4.163059 26 C 3.755695 7.883819 9.659739 4.843554 6.864710 27 C 2.838254 6.471471 8.542979 4.846807 5.615135 28 C 4.892333 8.724878 10.565949 3.518451 7.959417 29 C 4.226365 7.468017 9.551937 3.521239 6.906413 30 C 5.089077 8.545898 10.523543 2.596356 7.985696 31 C 6.487331 9.668067 11.648435 1.163970 9.303086 32 H 3.334677 5.010473 6.143778 10.966605 2.150742 33 H 2.933021 2.742839 4.174207 9.418347 2.165306 34 H 4.045903 3.318163 3.932661 11.087482 2.198708 35 H 2.826217 5.329315 7.218626 9.362324 2.845344 36 H 4.087162 5.565235 7.048312 11.108717 2.785481 37 H 3.283416 6.432118 8.037182 10.194966 3.518417 38 H 3.789547 1.955363 4.093502 9.699039 1.947386 39 H 5.312560 3.618571 5.026587 11.573666 2.720135 40 H 7.600212 6.119320 5.845830 15.090237 4.741281 41 H 7.617605 5.381890 5.939581 14.049542 4.727916 42 H 6.399725 3.239110 2.152531 12.829249 4.032850 43 H 3.362963 7.398802 8.745734 7.767973 5.879043 44 H 7.108885 2.106050 2.152872 11.809207 5.000804 45 H 4.118725 8.312846 9.932516 5.643974 7.164547 46 H 2.455531 5.721278 7.879314 5.665598 4.826116 47 H 5.858999 9.678162 11.441969 3.498389 8.941522 48 H 4.854201 7.586955 9.732356 3.503402 7.224499 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098631 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856927 4.507792 17 C 3.586203 3.662133 1.400478 3.651910 4.947126 18 C 3.693103 4.459645 5.944433 4.303328 2.231791 19 C 4.458000 4.424018 2.457947 4.878294 5.847115 20 C 4.761920 4.829532 2.447150 4.710306 6.199298 21 C 4.941080 2.548306 3.663140 6.170618 5.464746 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091409 5.112153 2.804804 5.214096 6.554168 24 C 4.957893 5.563961 7.076570 5.360069 3.595842 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194406 6.714454 8.378519 6.636036 4.748974 27 C 5.233977 5.791959 7.081823 5.410629 4.130384 28 C 7.386267 7.832945 9.479921 7.714785 5.997411 29 C 6.598499 7.055432 8.351333 6.685469 5.518910 30 C 7.568436 7.989986 9.476288 7.744373 6.327922 31 C 8.945428 9.309610 10.775919 9.054214 7.741596 32 H 1.093659 2.838213 2.639253 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158977 2.587046 34 H 2.781359 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796261 3.771562 39 H 3.774078 3.895028 2.132919 3.656861 4.977995 40 H 5.167466 5.105774 3.433306 5.655371 6.482976 41 H 5.645318 5.738286 3.432396 5.414088 7.059277 42 H 5.129774 2.887603 3.960045 6.446130 5.647553 43 H 4.968836 5.511733 7.240146 5.807232 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384035 6.906523 8.651693 6.939520 4.881947 46 H 4.577291 5.181785 6.231819 4.653671 3.718299 47 H 8.327269 8.741131 10.466002 8.688291 6.895609 48 H 7.057958 7.474663 8.593903 7.015669 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352642 6.837759 4.569119 5.043398 22 C 6.691862 7.346471 1.374757 8.042657 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844908 1.474388 9.298040 9.216260 25 C 4.952646 4.418289 7.270848 5.637827 5.159937 26 C 9.160851 9.208747 2.518006 10.530106 10.575911 27 C 8.135044 7.619921 2.489249 9.445297 8.997578 28 C 10.354920 10.202240 3.790254 11.718129 11.583959 29 C 9.456145 8.788653 3.771493 10.750175 10.157299 30 C 10.496200 10.022489 4.287725 11.826987 11.402489 31 C 11.842531 11.241084 5.720094 13.159601 12.612419 32 H 2.750738 3.857303 4.323177 3.978582 4.823993 33 H 4.149828 4.513290 3.628371 5.486150 5.771442 34 H 2.902042 4.139859 4.791172 4.181588 5.135330 35 H 4.588930 3.870993 4.121353 5.613341 5.026838 36 H 3.402007 3.024751 5.370348 4.186849 3.872568 37 H 4.571192 4.651744 4.315644 5.534682 5.600020 38 H 4.050797 2.940724 4.957542 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830636 7.109787 4.414799 5.398652 43 H 7.612516 8.387925 2.218439 8.951151 9.636122 44 H 5.844302 4.979467 7.978426 6.428706 5.631604 45 H 9.289285 9.603520 2.749891 10.658823 10.943138 46 H 7.369390 6.657688 2.675478 8.636592 8.025452 47 H 11.288144 11.233563 4.665551 12.659236 12.613421 48 H 9.790295 8.865476 4.638583 11.031541 10.203249 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116590 8.889542 0.000000 24 C 7.804302 2.546450 9.844818 0.000000 25 C 2.096058 7.722292 5.704808 7.931752 0.000000 26 C 8.866428 3.040588 11.151277 1.406466 9.065463 27 C 7.928734 3.785777 9.802046 1.406135 7.695609 28 C 9.885552 4.426587 12.256476 2.431518 9.867155 29 C 9.051158 4.970840 11.038168 2.431243 8.620540 30 C 9.976751 5.237713 12.213624 2.813532 9.671272 31 C 11.193327 6.646524 13.486264 4.245917 10.733940 32 H 4.986679 4.229907 4.847640 5.704626 6.082911 33 H 3.212807 3.871122 6.152573 4.633055 3.882066 34 H 2.658149 4.642353 5.125872 6.040110 4.151326 35 H 6.441963 4.883769 5.769507 4.927687 6.570755 36 H 6.205532 5.795620 4.359816 6.424048 6.645256 37 H 7.051432 4.633137 5.967355 5.385289 7.643518 38 H 3.709967 5.718070 5.167907 5.629194 3.182080 39 H 4.733811 7.337599 3.378697 7.476989 4.359050 40 H 5.075419 8.535148 2.164662 10.006482 6.379544 41 H 5.829381 9.484967 2.145790 9.896385 5.632463 42 H 1.080850 6.991689 5.196259 8.194214 3.154959 43 H 7.673282 1.079819 9.861364 2.953571 8.536809 44 H 3.140449 8.543305 6.307215 8.497088 1.081039 45 H 9.046868 2.744147 11.396696 2.166607 9.473539 46 H 7.308840 4.047836 8.896052 2.148702 6.968566 47 H 10.748536 5.087278 13.247579 3.414328 10.789982 48 H 9.353623 5.911642 11.188438 3.414062 8.691028 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535759 8.417275 33 H 5.733621 4.909798 6.823674 6.145402 7.008897 34 H 7.083191 6.476372 8.293739 7.780478 8.610058 35 H 6.262572 4.725529 7.206761 5.914066 7.064968 36 H 7.717632 6.398428 8.780449 7.641858 8.755380 37 H 6.541056 5.591891 7.645941 6.848154 7.787938 38 H 6.965581 5.254149 7.809368 6.323630 7.537070 39 H 8.870157 7.072749 9.756062 8.149018 9.442420 40 H 11.179343 10.263179 12.416462 11.595527 12.615824 41 H 11.280766 9.549399 12.217305 10.632510 11.929677 42 H 9.188319 8.482239 10.289074 9.661927 10.512505 43 H 2.932050 4.329679 4.271318 5.333235 5.317431 44 H 9.627880 8.110081 10.315979 8.910206 9.992699 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324194 3.271140 0.000000 34 H 9.969282 2.632001 1.779506 0.000000 35 H 8.310311 3.063919 4.262852 4.761370 0.000000 36 H 10.038576 2.504685 4.730625 4.559516 1.776004 37 H 9.102767 2.483430 4.864426 4.903142 1.774367 38 H 8.700175 4.050710 2.602131 3.472969 3.491864 39 H 10.592185 4.314122 4.552821 4.598601 3.559434 40 H 13.975275 4.506073 6.160858 4.660336 6.484498 41 H 13.077558 5.801478 6.627302 6.136238 5.586596 42 H 11.776148 4.948299 3.598870 2.560378 6.873851 43 H 6.655948 5.164323 4.722182 5.433226 5.936487 44 H 10.955825 7.016598 4.777118 5.203772 7.172627 45 H 4.590950 6.867876 5.948251 7.113259 6.724883 46 H 4.608234 5.582586 4.415892 5.965846 3.871672 47 H 2.679506 8.980836 7.715747 9.136417 8.224875 48 H 2.681522 8.061398 6.627428 8.296566 6.131062 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830393 0.000000 39 H 3.164186 4.713445 2.454637 0.000000 40 H 4.993429 6.183437 6.090261 4.956631 0.000000 41 H 4.535135 6.302394 4.815645 2.503487 4.302640 42 H 6.467757 7.226498 4.536983 5.388225 4.703639 43 H 6.827653 5.588284 6.718540 8.400808 9.375077 44 H 7.335236 8.394377 3.709959 4.758052 7.205004 45 H 8.026173 6.748404 7.500498 9.376268 11.218916 46 H 5.569741 4.982391 4.337245 6.054046 9.507599 47 H 9.765336 8.558204 8.841826 10.813937 13.319394 48 H 7.888260 7.263589 6.398481 8.119465 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531270 7.666846 0.000000 44 H 5.920340 4.170250 9.359247 0.000000 45 H 11.718161 9.245989 2.271320 10.118250 0.000000 46 H 8.531366 7.927033 4.798477 7.359590 4.300288 47 H 13.268180 11.104795 4.721837 11.245013 2.456555 48 H 10.575620 10.055118 6.354241 8.860055 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564949262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3103 362. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000255 -0.000000811 -0.000000518 2 9 0.000000182 -0.000000858 -0.000000190 3 9 0.000000135 -0.000000079 -0.000000097 4 8 -0.000000041 0.000000397 0.000000168 5 7 -0.000000064 -0.000000412 0.000000581 6 7 0.000000220 0.000000091 -0.000000410 7 7 -0.000000279 0.000000024 0.000001118 8 7 -0.000000323 -0.000000390 0.000001393 9 7 -0.000000037 0.000001228 0.000000068 10 6 0.000000026 0.000000009 -0.000000085 11 6 0.000000135 -0.000000192 -0.000000508 12 6 -0.000000086 -0.000000385 0.000000386 13 6 0.000000077 -0.000000092 0.000000153 14 6 0.000000141 0.000000267 -0.000000735 15 6 0.000000060 -0.000000251 -0.000000399 16 6 -0.000000009 -0.000000469 -0.000000203 17 6 -0.000000092 0.000000298 -0.000000049 18 6 0.000000160 -0.000000216 -0.000000345 19 6 0.000000096 -0.000000473 -0.000000218 20 6 -0.000000046 0.000000302 0.000000031 21 6 -0.000000195 -0.000000713 0.000001098 22 6 0.000000175 -0.000000500 -0.000000577 23 6 -0.000000046 -0.000000108 -0.000000063 24 6 0.000000058 0.000000135 -0.000000272 25 6 -0.000000236 -0.000000168 0.000001222 26 6 -0.000000077 -0.000000051 -0.000000324 27 6 -0.000000032 0.000000538 0.000000019 28 6 0.000000070 0.000000238 -0.000000171 29 6 -0.000000174 0.000000869 -0.000000095 30 6 -0.000000044 0.000000680 -0.000000065 31 6 -0.000000138 0.000000972 0.000000049 32 1 0.000000116 -0.000000457 -0.000000583 33 1 -0.000000057 -0.000000425 0.000000366 34 1 0.000000033 -0.000000786 0.000000248 35 1 0.000000122 0.000000544 -0.000000678 36 1 0.000000148 0.000000308 -0.000000804 37 1 0.000000257 0.000000171 -0.000001102 38 1 -0.000000162 0.000000324 0.000000476 39 1 -0.000000097 0.000000611 0.000000100 40 1 0.000000142 -0.000000776 -0.000000274 41 1 -0.000000060 0.000000610 0.000000079 42 1 -0.000000128 -0.000001061 0.000000933 43 1 0.000000142 -0.000000795 -0.000000570 44 1 -0.000000397 0.000000177 0.000001597 45 1 0.000000147 -0.000000351 -0.000000497 46 1 -0.000000033 0.000000704 -0.000000081 47 1 0.000000076 0.000000126 -0.000000265 48 1 -0.000000117 0.000001196 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001597 RMS 0.000000467 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 0.000000035 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 3.14D-11 DEPred=-1.17D-11 R=-2.68D+00 Trust test=-2.68D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.30508061D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87041 0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 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0.00000 2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 -0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 -0.00001 -0.00001 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78352 D6 -0.70596 0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 0.00000 0.00000 -0.99645 D11 1.09108 -0.00000 0.00000 -0.00000 -0.00000 1.09108 D12 -3.13304 0.00000 0.00000 0.00000 0.00000 -3.13304 D13 2.11698 0.00000 0.00000 0.00000 0.00000 2.11698 D14 -2.07868 -0.00000 0.00000 0.00000 0.00000 -2.07868 D15 -0.01962 0.00000 0.00000 0.00000 0.00000 -0.01962 D16 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D17 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D18 -3.12030 0.00000 0.00000 -0.00000 -0.00000 -3.12030 D19 0.02749 -0.00000 0.00000 -0.00000 -0.00000 0.02749 D20 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.11495 0.00000 0.00000 0.00000 0.00000 -3.11495 D22 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D23 -3.13380 -0.00000 0.00000 0.00000 0.00000 -3.13380 D24 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D25 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D26 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D27 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D28 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D29 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D30 -0.90671 -0.00000 0.00000 -0.00000 -0.00000 -0.90671 D31 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D32 -2.97088 0.00000 0.00000 -0.00000 -0.00000 -2.97088 D33 -2.97440 0.00000 0.00000 -0.00000 -0.00000 -2.97440 D34 -0.80319 -0.00000 0.00000 -0.00000 -0.00000 -0.80319 D35 1.24461 0.00000 0.00000 -0.00000 -0.00000 1.24461 D36 1.18753 0.00000 0.00000 -0.00000 -0.00000 1.18753 D37 -2.92445 0.00000 0.00000 -0.00000 -0.00000 -2.92445 D38 -0.87665 0.00000 0.00000 -0.00000 -0.00000 -0.87665 D39 1.15717 -0.00000 0.00000 0.00000 0.00000 1.15717 D40 -0.92874 0.00000 0.00000 0.00000 0.00000 -0.92874 D41 -3.02844 0.00000 0.00000 0.00000 0.00000 -3.02844 D42 -3.07933 0.00000 0.00000 0.00000 0.00000 -3.07933 D43 1.11795 0.00000 0.00000 0.00000 0.00000 1.11795 D44 -0.98176 0.00000 0.00000 0.00000 0.00000 -0.98175 D45 -0.97061 -0.00000 0.00000 -0.00000 -0.00000 -0.97061 D46 -3.05652 -0.00000 0.00000 -0.00000 -0.00000 -3.05652 D47 1.12697 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0.00000 -0.00000 -0.00000 -2.13186 D66 0.97407 -0.00000 0.00000 -0.00000 -0.00000 0.97406 D67 -0.07106 0.00000 0.00000 -0.00000 -0.00000 -0.07107 D68 3.03486 -0.00000 0.00000 -0.00000 -0.00000 3.03486 D69 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D70 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D71 3.13616 -0.00000 0.00000 -0.00000 -0.00000 3.13616 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D74 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D75 0.00426 0.00000 0.00000 0.00000 0.00000 0.00426 D76 -3.12930 0.00000 0.00000 0.00000 0.00000 -3.12930 D77 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D79 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D80 -3.13945 -0.00000 0.00000 0.00000 0.00000 -3.13945 D81 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D82 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D83 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D84 -0.00825 -0.00000 0.00000 -0.00000 -0.00000 -0.00825 D85 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D86 -3.13631 0.00000 0.00000 0.00001 0.00001 -3.13630 D87 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05556 0.00000 0.00000 0.00004 0.00004 -3.05552 D90 0.08701 0.00000 0.00000 0.00004 0.00004 0.08705 D91 0.09064 0.00000 0.00000 0.00004 0.00004 0.09069 D92 -3.04997 0.00000 0.00000 0.00004 0.00004 -3.04993 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.513143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801147 2.573668 2 9 0 -3.571807 -1.088431 1.762076 3 9 0 -7.055756 -1.114356 -1.388145 4 8 0 -0.881493 0.248941 -1.298832 5 7 0 -2.097697 2.061159 0.693427 6 7 0 1.545450 -1.031312 0.247032 7 7 0 -1.780921 2.763222 -0.430097 8 7 0 -3.429270 3.811263 0.714021 9 7 0 8.644191 1.043175 -1.642078 10 6 0 -1.567085 -0.226785 -0.158141 11 6 0 -0.895875 -1.588490 0.252275 12 6 0 -1.417774 0.807716 0.993749 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813845 -2.555117 -0.943452 15 6 0 0.473756 -1.417738 0.869465 16 6 0 -3.985248 -0.883652 0.479318 17 6 0 -3.549058 -0.283563 -1.777166 18 6 0 2.657254 -1.002420 1.071296 19 6 0 -5.327664 -1.107731 0.209041 20 6 0 -4.888879 -0.495673 -2.100924 21 6 0 -3.082338 2.703244 1.354395 22 6 0 2.414601 -1.387440 2.368537 23 6 0 -5.757330 -0.904318 -1.097019 24 6 0 3.950185 -0.573005 0.507602 25 6 0 -2.610170 3.797927 -0.369607 26 6 0 5.138494 -0.616825 1.258699 27 6 0 4.007938 -0.103720 -0.816653 28 6 0 6.344641 -0.202537 0.711593 29 6 0 5.210076 0.312423 -1.373789 30 6 0 6.390328 0.267280 -0.612926 31 6 0 7.633469 0.695271 -1.181392 32 1 0 -1.542249 -2.027667 1.017400 33 1 0 -0.355615 1.018411 1.134290 34 1 0 -1.835898 0.425658 1.924256 35 1 0 -0.157222 -2.147936 -1.712955 36 1 0 -1.803880 -2.721145 -1.375106 37 1 0 -0.415027 -3.519414 -0.617069 38 1 0 -1.049492 1.210158 -1.366282 39 1 0 -2.849504 0.027229 -2.543517 40 1 0 -6.008120 -1.427821 0.988360 41 1 0 -5.258938 -0.349817 -3.109119 42 1 0 -3.501924 2.336903 2.280667 43 1 0 3.102666 -1.446908 3.198621 44 1 0 -2.616099 4.564910 -1.131413 45 1 0 5.127382 -0.983382 2.279602 46 1 0 3.094384 -0.069968 -1.398042 47 1 0 7.254721 -0.241954 1.300122 48 1 0 5.242801 0.674049 -2.395813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782200 4.697069 0.000000 4 O 4.676224 4.288999 6.323613 0.000000 5 N 5.154889 3.637985 6.244933 2.955060 0.000000 6 N 2.575969 5.337129 8.755652 3.149412 4.799496 7 N 6.022560 4.779971 6.616445 2.808074 1.362184 8 N 7.241517 5.012558 6.467784 4.820050 2.199176 9 N 9.388878 12.859340 15.849535 9.564898 11.039883 10 C 3.913957 2.906644 5.694401 1.413339 2.498280 11 C 2.854686 3.112904 6.392175 2.404640 3.867677 12 C 3.742963 2.970784 6.415186 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132482 6.421448 2.827299 5.063364 15 C 1.768805 4.155933 7.866537 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752051 3.504370 17 C 6.303254 3.629678 3.624704 2.761932 3.702431 18 C 2.554503 6.267837 10.020177 4.439160 5.669027 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039661 3.844813 6.154970 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195341 5.921119 23 C 7.526503 3.603447 1.347137 5.014432 5.039114 24 C 4.000753 7.643280 11.181129 5.223400 6.599259 25 C 7.163517 5.417132 6.703073 4.055500 2.099770 26 C 4.730118 8.737571 12.488116 6.597784 7.736509 27 C 4.997735 8.066724 11.124446 4.925789 6.651753 28 C 6.107512 10.011207 13.594519 7.514163 8.740579 29 C 6.318623 9.429609 12.348544 6.092361 7.793266 30 C 6.798876 10.330669 13.539093 7.304121 8.773319 31 C 8.227312 11.721937 14.801717 8.527460 10.003808 32 H 2.781434 2.357078 6.084369 3.314283 4.139079 33 H 3.353848 3.895740 7.470158 2.605516 2.077627 34 H 3.475207 2.309145 6.371073 3.366068 2.063576 35 H 4.395667 4.985758 6.983090 2.537930 5.222317 36 H 4.792827 3.953888 5.492189 3.110953 5.218773 37 H 3.807223 4.640611 7.104797 3.857835 5.974242 38 H 5.275998 4.629493 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339116 3.896138 40 H 6.953443 2.578651 2.616023 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501419 42 H 5.941740 3.465074 6.164503 4.902964 2.137105 43 H 2.458085 6.836722 11.150899 6.243117 6.754724 44 H 8.099240 6.422299 7.213220 4.654511 3.141266 45 H 4.460954 8.715203 12.723929 7.101435 7.999183 46 H 4.925314 7.447262 10.203733 3.989880 5.989461 47 H 6.807331 10.869390 14.586898 8.555320 9.650913 48 H 7.140769 9.904125 12.468692 6.236270 8.083958 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635339 12.608805 0.000000 10 C 3.240263 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404142 1.555421 13 C 4.692807 3.474083 4.457982 11.854984 1.542537 14 C 3.050494 5.429871 7.079440 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733543 12.950510 2.585603 17 C 5.532678 3.771445 4.794576 12.265961 2.559821 18 C 1.384325 6.010961 7.768203 6.884059 4.467457 19 C 6.873644 5.288871 5.296736 14.257131 3.879799 20 C 6.870255 4.803276 5.348278 13.628007 3.857593 21 C 6.048933 2.209455 1.325951 12.216634 3.628888 22 C 2.320137 6.531673 7.994670 7.797481 4.856443 23 C 7.426521 5.450455 5.562054 14.542821 4.347264 24 C 2.461847 6.697407 8.586080 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656263 4.163058 26 C 3.755693 7.883848 9.659773 4.843555 6.864718 27 C 2.838256 6.471451 8.542957 4.846807 5.615128 28 C 4.892332 8.724904 10.565980 3.518451 7.959424 29 C 4.226366 7.468000 9.551918 3.521239 6.906407 30 C 5.089077 8.545904 10.523550 2.596356 7.985697 31 C 6.487330 9.668072 11.648442 1.163970 9.303087 32 H 3.334678 5.010471 6.143777 10.966606 2.150741 33 H 2.933026 2.742840 4.174207 9.418351 2.165306 34 H 4.045906 3.318163 3.932662 11.087485 2.198709 35 H 2.826215 5.329315 7.218626 9.362323 2.845344 36 H 4.087161 5.565236 7.048312 11.108716 2.785482 37 H 3.283412 6.432118 8.037182 10.194964 3.518417 38 H 3.789550 1.955362 4.093502 9.699043 1.947386 39 H 5.312560 3.618573 5.026590 11.573667 2.720136 40 H 7.600212 6.119320 5.845831 15.090237 4.741281 41 H 7.617604 5.381893 5.939586 14.049542 4.727916 42 H 6.399729 3.239110 2.152532 12.829254 4.032850 43 H 3.362963 7.398798 8.745729 7.767971 5.879041 44 H 7.108889 2.106050 2.152872 11.809214 5.000803 45 H 4.118722 8.312891 9.932570 5.643975 7.164560 46 H 2.455533 5.721231 7.879265 5.665598 4.826100 47 H 5.858997 9.678200 11.442016 3.498389 8.941533 48 H 4.854203 7.586921 9.732317 3.503402 7.224488 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856925 4.507791 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457998 4.424018 2.457947 4.878291 5.847114 20 C 4.761919 4.829533 2.447150 4.710303 6.199297 21 C 4.941080 2.548306 3.663141 6.170618 5.464747 22 C 3.934239 4.625565 6.236000 4.770284 2.452552 23 C 5.091407 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563966 7.076571 5.360067 3.595841 25 C 5.686741 3.495985 4.290463 6.627010 6.184583 26 C 6.194403 6.714474 8.378525 6.636022 4.748972 27 C 5.233978 5.791945 7.081817 5.410639 4.130384 28 C 7.386265 7.832963 9.479927 7.714774 5.997410 29 C 6.598500 7.055420 8.351328 6.685477 5.518910 30 C 7.568435 7.989990 9.476288 7.744371 6.327921 31 C 8.945428 9.309613 10.775919 9.054212 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796263 3.771562 39 H 3.774078 3.895030 2.132920 3.656860 4.977995 40 H 5.167464 5.105774 3.433306 5.655368 6.482975 41 H 5.645316 5.738288 3.432396 5.414084 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647553 43 H 4.968836 5.511730 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384030 6.906556 8.651702 6.939497 4.881944 46 H 4.577294 5.181753 6.231807 4.653695 3.718301 47 H 8.327266 8.741158 10.466011 8.688274 6.895608 48 H 7.057960 7.474641 8.593895 7.015685 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352645 6.837764 4.569120 5.043401 22 C 6.691862 7.346470 1.374756 8.042656 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844908 1.474387 9.298040 9.216260 25 C 4.952646 4.418290 7.270853 5.637827 5.159940 26 C 9.160857 9.208751 2.518006 10.530110 10.575914 27 C 8.135039 7.619916 2.489249 9.445292 8.997574 28 C 10.354925 10.202243 3.790253 11.718133 11.583961 29 C 9.456140 8.788649 3.771493 10.750170 10.157295 30 C 10.496200 10.022489 4.287724 11.826987 11.402489 31 C 11.842531 11.241084 5.720094 13.159601 12.612418 32 H 2.750736 3.857302 4.323177 3.978579 4.823991 33 H 4.149828 4.513290 3.628376 5.486150 5.771442 34 H 2.902042 4.139860 4.791176 4.181588 5.135331 35 H 4.588928 3.870990 4.121352 5.613338 5.026835 36 H 3.402004 3.024749 5.370346 4.186846 3.872564 37 H 4.571191 4.651743 4.315640 5.534679 5.600017 38 H 4.050796 2.940724 4.957545 5.114393 4.265027 39 H 3.355168 1.083173 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415447 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830638 7.109792 4.414801 5.398655 43 H 7.612515 8.387924 2.218439 8.951150 9.636121 44 H 5.844301 4.979468 7.978431 6.428707 5.631606 45 H 9.289294 9.603527 2.749890 10.658830 10.943142 46 H 7.369379 6.657678 2.675478 8.636582 8.025444 47 H 11.288153 11.233569 4.665551 12.659243 12.613426 48 H 9.790286 8.865469 4.638582 11.031534 10.203242 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116593 8.889541 0.000000 24 C 7.804309 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704810 7.931759 0.000000 26 C 8.866458 3.040589 11.151280 1.406465 9.065495 27 C 7.928714 3.785775 9.802042 1.406135 7.695586 28 C 9.885580 4.426587 12.256479 2.431518 9.867185 29 C 9.051141 4.970838 11.038164 2.431243 8.620520 30 C 9.976757 5.237712 12.213623 2.813532 9.671279 31 C 11.193333 6.646523 13.486264 4.245917 10.733947 32 H 4.986678 4.229908 4.847638 5.704626 6.082909 33 H 3.212807 3.871121 6.152573 4.633061 3.882066 34 H 2.658149 4.642353 5.125873 6.040115 4.151326 35 H 6.441963 4.883770 5.769504 4.927685 6.570756 36 H 6.205532 5.795620 4.359812 6.424046 6.645256 37 H 7.051432 4.633136 5.967351 5.385284 7.643518 38 H 3.709967 5.718069 5.167906 5.629198 3.182079 39 H 4.733814 7.337599 3.378697 7.476990 4.359052 40 H 5.075420 8.535148 2.164661 10.006482 6.379545 41 H 5.829385 9.484966 2.145790 9.896385 5.632467 42 H 1.080850 6.991689 5.196262 8.194220 3.154959 43 H 7.673279 1.079819 9.861362 2.953570 8.536805 44 H 3.140449 8.543305 6.307217 8.497095 1.081039 45 H 9.046917 2.744149 11.396700 2.166607 9.473591 46 H 7.308797 4.047833 8.896044 2.148702 6.968517 47 H 10.748577 5.087279 13.247584 3.414328 10.790028 48 H 9.353589 5.911640 11.188432 3.414062 8.690988 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733646 4.909781 6.823695 6.145388 7.008902 34 H 7.083210 6.476360 8.293756 7.780467 8.610062 35 H 6.262559 4.725541 7.206750 5.914076 7.064966 36 H 7.717619 6.398438 8.780438 7.641866 8.755378 37 H 6.541034 5.591906 7.645922 6.848166 7.787934 38 H 6.965598 5.254137 7.809383 6.323620 7.537074 39 H 8.870161 7.072744 9.756066 8.149014 9.442420 40 H 11.179347 10.263174 12.416466 11.595522 12.615824 41 H 11.280767 9.549395 12.217306 10.632506 11.929676 42 H 9.188348 8.482220 10.289100 9.661910 10.512510 43 H 2.932051 4.329676 4.271319 5.333231 5.317429 44 H 9.627914 8.110058 10.316011 8.910186 9.992706 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271139 0.000000 34 H 9.969285 2.631999 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102764 2.483430 4.864426 4.903142 1.774367 38 H 8.700178 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314121 4.552822 4.598602 3.559432 40 H 13.975275 4.506070 6.160858 4.660336 6.484495 41 H 13.077557 5.801475 6.627303 6.136240 5.586592 42 H 11.776153 4.948297 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722178 5.433224 5.936488 44 H 10.955832 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948291 7.113292 6.724860 46 H 4.608234 5.582589 4.415854 5.965818 3.871701 47 H 2.679506 8.980833 7.715778 9.136443 8.224859 48 H 2.681522 8.061401 6.627403 8.296546 6.131081 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164186 4.713444 2.454638 0.000000 40 H 4.993425 6.183434 6.090260 4.956631 0.000000 41 H 4.535132 6.302391 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388228 4.703640 43 H 6.827654 5.588286 6.718537 8.400807 9.375076 44 H 7.335236 8.394377 3.709958 4.758053 7.205004 45 H 8.026151 6.748367 7.500523 9.376274 11.218923 46 H 5.569763 4.982425 4.337215 6.054037 9.507590 47 H 9.765320 8.558177 8.841848 10.813943 13.319400 48 H 7.888276 7.263613 6.398460 8.119458 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666843 0.000000 44 H 5.920343 4.170250 9.359243 0.000000 45 H 11.718163 9.246037 2.271327 10.118303 0.000000 46 H 8.531359 7.926992 4.798473 7.359538 4.300287 47 H 13.268183 11.104835 4.721839 11.245060 2.456556 48 H 10.575615 10.055086 6.354237 8.860012 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565403803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2438. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000150 -0.000000746 -0.000000597 2 9 0.000000091 -0.000000850 -0.000000204 3 9 -0.000000059 -0.000000104 -0.000000140 4 8 -0.000000081 0.000000314 0.000000132 5 7 -0.000000242 -0.000000359 0.000000957 6 7 -0.000000095 -0.000000023 -0.000000288 7 7 -0.000000178 -0.000000038 0.000000887 8 7 -0.000000235 -0.000000612 0.000001392 9 7 -0.000000266 0.000001159 0.000000171 10 6 -0.000000050 -0.000000145 0.000000072 11 6 0.000000119 -0.000000142 -0.000000434 12 6 -0.000000022 -0.000000461 0.000000291 13 6 -0.000000036 -0.000000063 -0.000000197 14 6 0.000000183 0.000000242 -0.000000811 15 6 0.000000263 -0.000000239 -0.000000533 16 6 0.000000167 -0.000000441 -0.000000144 17 6 0.000000020 0.000000307 0.000000159 18 6 -0.000000023 -0.000000082 -0.000000462 19 6 0.000000067 -0.000000491 -0.000000109 20 6 -0.000000005 0.000000317 0.000000007 21 6 -0.000000147 -0.000000660 0.000000916 22 6 0.000000185 -0.000000680 -0.000000383 23 6 0.000000099 -0.000000064 -0.000000137 24 6 0.000000088 0.000000142 -0.000000245 25 6 -0.000000392 0.000000021 0.000001434 26 6 0.000000235 0.000000016 -0.000000313 27 6 -0.000000034 0.000000609 -0.000000267 28 6 -0.000000006 0.000000281 -0.000000289 29 6 0.000000047 0.000000836 0.000000027 30 6 -0.000000062 0.000000689 -0.000000054 31 6 -0.000000018 0.000000992 -0.000000009 32 1 0.000000228 -0.000000451 -0.000000585 33 1 -0.000000030 -0.000000377 0.000000384 34 1 0.000000013 -0.000000756 0.000000208 35 1 0.000000088 0.000000539 -0.000000647 36 1 0.000000177 0.000000311 -0.000000797 37 1 0.000000236 0.000000174 -0.000001110 38 1 -0.000000133 0.000000396 0.000000440 39 1 -0.000000087 0.000000608 0.000000149 40 1 0.000000118 -0.000000797 -0.000000234 41 1 -0.000000085 0.000000608 0.000000072 42 1 -0.000000098 -0.000000975 0.000000854 43 1 0.000000255 -0.000000814 -0.000000493 44 1 -0.000000386 0.000000167 0.000001592 45 1 0.000000123 -0.000000355 -0.000000404 46 1 -0.000000061 0.000000685 -0.000000084 47 1 0.000000026 0.000000138 -0.000000269 48 1 -0.000000145 0.000001176 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001592 RMS 0.000000467 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 0.000000036 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -1.05D-11 DEPred=-6.51D-12 R= 1.61D+00 Trust test= 1.61D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.13557978D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 -0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -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 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.841355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801157 2.573663 2 9 0 -3.571809 -1.088435 1.762074 3 9 0 -7.055757 -1.114346 -1.388147 4 8 0 -0.881493 0.248941 -1.298831 5 7 0 -2.097694 2.061156 0.693432 6 7 0 1.545450 -1.031313 0.247030 7 7 0 -1.780919 2.763222 -0.430090 8 7 0 -3.429266 3.811262 0.714031 9 7 0 8.644190 1.043176 -1.642079 10 6 0 -1.567085 -0.226787 -0.158141 11 6 0 -0.895876 -1.588492 0.252272 12 6 0 -1.417773 0.807712 0.993751 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813847 -2.555117 -0.943458 15 6 0 0.473756 -1.417743 0.869462 16 6 0 -3.985249 -0.883652 0.479317 17 6 0 -3.549058 -0.283557 -1.777165 18 6 0 2.657254 -1.002422 1.071294 19 6 0 -5.327665 -1.107729 0.209040 20 6 0 -4.888880 -0.495665 -2.100924 21 6 0 -3.082335 2.703241 1.354402 22 6 0 2.414601 -1.387448 2.368534 23 6 0 -5.757332 -0.904311 -1.097020 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610166 3.797928 -0.369598 26 6 0 5.138487 -0.616792 1.258709 27 6 0 4.007943 -0.103749 -0.816664 28 6 0 6.344634 -0.202505 0.711603 29 6 0 5.210081 0.312394 -1.373801 30 6 0 6.390327 0.267281 -0.612927 31 6 0 7.633468 0.695272 -1.181393 32 1 0 -1.542248 -2.027671 1.017396 33 1 0 -0.355613 1.018406 1.134292 34 1 0 -1.835896 0.425652 1.924258 35 1 0 -0.157223 -2.147935 -1.712959 36 1 0 -1.803882 -2.721143 -1.375112 37 1 0 -0.415029 -3.519415 -0.617077 38 1 0 -1.049490 1.210158 -1.366279 39 1 0 -2.849503 0.027235 -2.543516 40 1 0 -6.008122 -1.427820 0.988358 41 1 0 -5.258938 -0.349805 -3.109119 42 1 0 -3.501921 2.336899 2.280673 43 1 0 3.102667 -1.446922 3.198616 44 1 0 -2.616095 4.564913 -1.131401 45 1 0 5.127371 -0.983322 2.279622 46 1 0 3.094393 -0.070020 -1.398061 47 1 0 7.254709 -0.241897 1.300141 48 1 0 5.242810 0.673996 -2.395832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782202 4.697070 0.000000 4 O 4.676224 4.289000 6.323612 0.000000 5 N 5.154890 3.637985 6.244932 2.955061 0.000000 6 N 2.575969 5.337130 8.755653 3.149411 4.799494 7 N 6.022560 4.779972 6.616444 2.808075 1.362184 8 N 7.241518 5.012558 6.467782 4.820051 2.199176 9 N 9.388879 12.859341 15.849534 9.564898 11.039881 10 C 3.913957 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112905 6.392177 2.404639 3.867677 12 C 3.742964 2.970785 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155935 7.866538 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761931 3.702430 18 C 2.554503 6.267838 10.020178 4.439159 5.669023 19 C 6.559980 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154147 4.704942 21 C 6.039662 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195341 5.921119 23 C 7.526504 3.603447 1.347137 5.014431 5.039113 24 C 4.000754 7.643281 11.181130 5.223399 6.599255 25 C 7.163518 5.417132 6.703071 4.055501 2.099770 26 C 4.730119 8.737567 12.488115 6.597778 7.736490 27 C 4.997736 8.066730 11.124449 4.925795 6.651767 28 C 6.107512 10.011204 13.594517 7.514158 8.740561 29 C 6.318624 9.429614 12.348546 6.092366 7.793279 30 C 6.798877 10.330670 13.539093 7.304120 8.773316 31 C 8.227313 11.721939 14.801717 8.527460 10.003806 32 H 2.781433 2.357080 6.084372 3.314283 4.139080 33 H 3.353849 3.895742 7.470158 2.605516 2.077626 34 H 3.475208 2.309146 6.371073 3.366068 2.063575 35 H 4.395667 4.985759 6.983092 2.537929 5.222317 36 H 4.792827 3.953889 5.492191 3.110952 5.218773 37 H 3.807223 4.640613 7.104800 3.857834 5.974243 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339114 3.896137 40 H 6.953445 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774690 5.501417 42 H 5.941742 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836724 11.150901 6.243118 6.754726 44 H 8.099241 6.422300 7.213218 4.654512 3.141266 45 H 4.460954 8.715195 12.723927 7.101426 7.999151 46 H 4.925316 7.447273 10.203738 3.989894 5.989493 47 H 6.807331 10.869384 14.586895 8.555312 9.650886 48 H 7.140770 9.904134 12.468696 6.236279 8.083983 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958190 2.263724 0.000000 9 N 7.633109 10.635336 12.608802 0.000000 10 C 3.240262 3.009955 4.531472 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566552 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457982 11.854983 1.542537 14 C 3.050495 5.429872 7.079440 10.143483 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733543 12.950510 2.585603 17 C 5.532677 3.771444 4.794575 12.265960 2.559821 18 C 1.384325 6.010957 7.768199 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257131 3.879800 20 C 6.870255 4.803275 5.348276 13.628006 3.857593 21 C 6.048930 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531672 7.994670 7.797482 4.856443 23 C 7.426521 5.450454 5.562052 14.542820 4.347263 24 C 2.461847 6.697403 8.586075 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656260 4.163059 26 C 3.755694 7.883826 9.659748 4.843554 6.864712 27 C 2.838255 6.471467 8.542974 4.846807 5.615134 28 C 4.892333 8.724885 10.565957 3.518451 7.959419 29 C 4.226365 7.468014 9.551934 3.521239 6.906412 30 C 5.089078 8.545900 10.523546 2.596356 7.985696 31 C 6.487331 9.668069 11.648438 1.163970 9.303087 32 H 3.334677 5.010472 6.143778 10.966606 2.150741 33 H 2.933023 2.742839 4.174207 9.418350 2.165306 34 H 4.045904 3.318163 3.932661 11.087484 2.198709 35 H 2.826216 5.329315 7.218626 9.362323 2.845344 36 H 4.087162 5.565236 7.048312 11.108716 2.785481 37 H 3.283414 6.432118 8.037182 10.194965 3.518417 38 H 3.789547 1.955363 4.093503 9.699040 1.947386 39 H 5.312559 3.618572 5.026588 11.573664 2.720135 40 H 7.600213 6.119319 5.845830 15.090238 4.741281 41 H 7.617604 5.381891 5.939583 14.049540 4.727915 42 H 6.399727 3.239110 2.152531 12.829252 4.032850 43 H 3.362963 7.398799 8.745731 7.767972 5.879042 44 H 7.108887 2.106050 2.152872 11.809210 5.000804 45 H 4.118725 8.312857 9.932530 5.643974 7.164550 46 H 2.455531 5.721267 7.879302 5.665598 4.826112 47 H 5.858999 9.678172 11.441982 3.498389 8.941525 48 H 4.854202 7.586948 9.732348 3.503402 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459646 5.944433 4.303327 2.231790 19 C 4.458000 4.424019 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625564 6.236001 4.770284 2.452552 23 C 5.091409 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563963 7.076570 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714459 8.378521 6.636032 4.748974 27 C 5.233978 5.791956 7.081821 5.410631 4.130384 28 C 7.386267 7.832951 9.479923 7.714782 5.997410 29 C 6.598499 7.055430 8.351332 6.685471 5.518910 30 C 7.568436 7.989988 9.476288 7.744372 6.327922 31 C 8.945428 9.309612 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639253 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774077 3.895029 2.132919 3.656860 4.977994 40 H 5.167466 5.105774 3.433306 5.655370 6.482977 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960046 6.446129 5.647553 43 H 4.968836 5.511732 7.240145 5.807233 3.512404 44 H 6.537438 4.479823 5.093920 7.346989 7.024443 45 H 6.384033 6.906532 8.651695 6.939514 4.881947 46 H 4.577292 5.181778 6.231816 4.653677 3.718300 47 H 8.327268 8.741139 10.466004 8.688286 6.895609 48 H 7.057958 7.474659 8.593901 7.015672 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800899 4.352643 6.837760 4.569119 5.043400 22 C 6.691863 7.346470 1.374757 8.042658 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844907 1.474388 9.298040 9.216259 25 C 4.952646 4.418290 7.270849 5.637826 5.159938 26 C 9.160853 9.208747 2.518006 10.530108 10.575911 27 C 8.135043 7.619918 2.489249 9.445296 8.997576 28 C 10.354922 10.202240 3.790254 11.718130 11.583958 29 C 9.456144 8.788651 3.771493 10.750174 10.157297 30 C 10.496200 10.022488 4.287725 11.826987 11.402488 31 C 11.842531 11.241083 5.720094 13.159601 12.612417 32 H 2.750738 3.857304 4.323177 3.978582 4.823993 33 H 4.149828 4.513290 3.628372 5.486150 5.771442 34 H 2.902042 4.139859 4.791173 4.181588 5.135331 35 H 4.588929 3.870991 4.121353 5.613339 5.026836 36 H 3.402006 3.024750 5.370347 4.186848 3.872567 37 H 4.571192 4.651744 4.315642 5.534681 5.600019 38 H 4.050796 2.940724 4.957542 5.114393 4.265026 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109789 4.414801 5.398654 43 H 7.612517 8.387924 2.218439 8.951152 9.636122 44 H 5.844302 4.979467 7.978427 6.428706 5.631605 45 H 9.289288 9.603521 2.749891 10.658826 10.943138 46 H 7.369388 6.657684 2.675478 8.636589 8.025449 47 H 11.288147 11.233563 4.665551 12.659239 12.613421 48 H 9.790293 8.865473 4.638583 11.031539 10.203246 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116591 8.889542 0.000000 24 C 7.804305 2.546450 9.844817 0.000000 25 C 2.096058 7.722291 5.704809 7.931754 0.000000 26 C 8.866436 3.040589 11.151278 1.406466 9.065471 27 C 7.928730 3.785777 9.802045 1.406135 7.695604 28 C 9.885560 4.426587 12.256477 2.431518 9.867163 29 C 9.051155 4.970839 11.038166 2.431243 8.620536 30 C 9.976753 5.237713 12.213623 2.813532 9.671275 31 C 11.193330 6.646524 13.486264 4.245917 10.733943 32 H 4.986679 4.229907 4.847641 5.704626 6.082911 33 H 3.212807 3.871121 6.152573 4.633057 3.882066 34 H 2.658149 4.642353 5.125873 6.040112 4.151326 35 H 6.441963 4.883770 5.769505 4.927686 6.570756 36 H 6.205532 5.795620 4.359814 6.424047 6.645257 37 H 7.051432 4.633137 5.967354 5.385287 7.643519 38 H 3.709967 5.718069 5.167906 5.629195 3.182080 39 H 4.733812 7.337598 3.378697 7.476988 4.359051 40 H 5.075419 8.535149 2.164662 10.006483 6.379544 41 H 5.829383 9.484966 2.145790 9.896384 5.632464 42 H 1.080850 6.991688 5.196261 8.194216 3.154959 43 H 7.673280 1.079819 9.861364 2.953571 8.536807 44 H 3.140449 8.543304 6.307215 8.497090 1.081039 45 H 9.046881 2.744148 11.396697 2.166607 9.473553 46 H 7.308830 4.047836 8.896049 2.148702 6.968554 47 H 10.748547 5.087279 13.247580 3.414328 10.789994 48 H 9.353616 5.911642 11.188435 3.414062 8.691019 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733628 4.909795 6.823680 6.145400 7.008900 34 H 7.083196 6.476370 8.293744 7.780477 8.610060 35 H 6.262569 4.725532 7.206758 5.914068 7.064967 36 H 7.717629 6.398431 8.780446 7.641860 8.755379 37 H 6.541050 5.591894 7.645935 6.848157 7.787936 38 H 6.965585 5.254146 7.809372 6.323628 7.537071 39 H 8.870157 7.072746 9.756062 8.149015 9.442418 40 H 11.179345 10.263178 12.416464 11.595526 12.615824 41 H 11.280765 9.549396 12.217304 10.632507 11.929675 42 H 9.188327 8.482235 10.289082 9.661924 10.512507 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627889 8.110076 10.315988 8.910202 9.992702 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969284 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102765 2.483430 4.864426 4.903142 1.774367 38 H 8.700176 4.050710 2.602132 3.472969 3.491864 39 H 10.592183 4.314122 4.552821 4.598601 3.559432 40 H 13.975276 4.506073 6.160858 4.660336 6.484497 41 H 13.077556 5.801478 6.627302 6.136239 5.586593 42 H 11.776151 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722180 5.433225 5.936487 44 H 10.955828 7.016598 4.777118 5.203772 7.172627 45 H 4.590950 6.867875 5.948261 7.113268 6.724877 46 H 4.608234 5.582587 4.415884 5.965840 3.871679 47 H 2.679506 8.980835 7.715755 9.136425 8.224871 48 H 2.681522 8.061399 6.627424 8.296562 6.131066 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454636 0.000000 40 H 4.993427 6.183437 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815644 2.503486 4.302640 42 H 6.467757 7.226498 4.536983 5.388227 4.703640 43 H 6.827653 5.588285 6.718538 8.400806 9.375078 44 H 7.335237 8.394378 3.709959 4.758053 7.205003 45 H 8.026167 6.748394 7.500504 9.376268 11.218919 46 H 5.569746 4.982399 4.337238 6.054042 9.507597 47 H 9.765332 8.558197 8.841831 10.813937 13.319396 48 H 7.888264 7.263595 6.398476 8.119461 11.935404 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666844 0.000000 44 H 5.920341 4.170250 9.359244 0.000000 45 H 11.718161 9.246002 2.271322 10.118263 0.000000 46 H 8.531362 7.927023 4.798476 7.359577 4.300288 47 H 13.268180 11.104806 4.721838 11.245025 2.456555 48 H 10.575617 10.055112 6.354240 8.860046 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565012211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3501. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2798 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3501. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2459 944. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000266 -0.000000828 -0.000000563 2 9 0.000000169 -0.000000850 -0.000000220 3 9 0.000000102 -0.000000085 -0.000000106 4 8 -0.000000032 0.000000400 0.000000140 5 7 -0.000000092 -0.000000382 0.000000620 6 7 0.000000216 0.000000060 -0.000000411 7 7 -0.000000263 0.000000019 0.000001063 8 7 -0.000000338 -0.000000408 0.000001397 9 7 -0.000000005 0.000001242 0.000000053 10 6 0.000000013 -0.000000010 -0.000000048 11 6 0.000000122 -0.000000174 -0.000000503 12 6 -0.000000073 -0.000000404 0.000000366 13 6 0.000000056 -0.000000089 0.000000101 14 6 0.000000143 0.000000250 -0.000000754 15 6 0.000000032 -0.000000222 -0.000000367 16 6 0.000000012 -0.000000477 -0.000000145 17 6 -0.000000076 0.000000303 -0.000000033 18 6 0.000000170 -0.000000210 -0.000000306 19 6 0.000000089 -0.000000475 -0.000000210 20 6 -0.000000057 0.000000300 0.000000024 21 6 -0.000000176 -0.000000718 0.000001069 22 6 0.000000164 -0.000000501 -0.000000553 23 6 -0.000000011 -0.000000098 -0.000000062 24 6 0.000000055 0.000000131 -0.000000281 25 6 -0.000000227 -0.000000179 0.000001269 26 6 0.000000009 -0.000000034 -0.000000327 27 6 -0.000000001 0.000000565 -0.000000052 28 6 0.000000060 0.000000274 -0.000000291 29 6 -0.000000043 0.000000865 -0.000000009 30 6 0.000000020 0.000000709 -0.000000104 31 6 -0.000000368 0.000000886 0.000000153 32 1 0.000000135 -0.000000458 -0.000000579 33 1 -0.000000058 -0.000000416 0.000000367 34 1 0.000000021 -0.000000784 0.000000246 35 1 0.000000119 0.000000550 -0.000000674 36 1 0.000000149 0.000000308 -0.000000805 37 1 0.000000252 0.000000167 -0.000001100 38 1 -0.000000149 0.000000340 0.000000472 39 1 -0.000000092 0.000000608 0.000000108 40 1 0.000000144 -0.000000778 -0.000000270 41 1 -0.000000065 0.000000609 0.000000078 42 1 -0.000000135 -0.000001040 0.000000932 43 1 0.000000150 -0.000000794 -0.000000577 44 1 -0.000000401 0.000000172 0.000001603 45 1 0.000000140 -0.000000358 -0.000000482 46 1 -0.000000046 0.000000708 -0.000000079 47 1 0.000000039 0.000000115 -0.000000270 48 1 -0.000000140 0.000001191 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001603 RMS 0.000000467 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 0.000000036 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 4.09D-12 DEPred=-3.84D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.66069506D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 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-3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00401 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 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=-9.809454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801140 2.573672 2 9 0 -3.571808 -1.088428 1.762077 3 9 0 -7.055754 -1.114362 -1.388147 4 8 0 -0.881492 0.248941 -1.298831 5 7 0 -2.097698 2.061161 0.693424 6 7 0 1.545451 -1.031311 0.247034 7 7 0 -1.780923 2.763222 -0.430101 8 7 0 -3.429273 3.811264 0.714015 9 7 0 8.644191 1.043174 -1.642078 10 6 0 -1.567085 -0.226784 -0.158140 11 6 0 -0.895875 -1.588488 0.252278 12 6 0 -1.417776 0.807718 0.993748 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813845 -2.555118 -0.943447 15 6 0 0.473757 -1.417735 0.869468 16 6 0 -3.985248 -0.883652 0.479319 17 6 0 -3.549057 -0.283566 -1.777166 18 6 0 2.657255 -1.002418 1.071298 19 6 0 -5.327664 -1.107732 0.209041 20 6 0 -4.888877 -0.495678 -2.100926 21 6 0 -3.082340 2.703246 1.354391 22 6 0 2.414601 -1.387433 2.368540 23 6 0 -5.757329 -0.904322 -1.097020 24 6 0 3.950185 -0.573005 0.507603 25 6 0 -2.610172 3.797927 -0.369613 26 6 0 5.138498 -0.616846 1.258692 27 6 0 4.007934 -0.103700 -0.816645 28 6 0 6.344646 -0.202559 0.711586 29 6 0 5.210072 0.312443 -1.373782 30 6 0 6.390328 0.267279 -0.612926 31 6 0 7.633469 0.695270 -1.181393 32 1 0 -1.542248 -2.027664 1.017404 33 1 0 -0.355616 1.018414 1.134289 34 1 0 -1.835899 0.425661 1.924256 35 1 0 -0.157222 -2.147938 -1.712950 36 1 0 -1.803880 -2.721147 -1.375101 37 1 0 -0.415026 -3.519414 -0.617062 38 1 0 -1.049492 1.210156 -1.366283 39 1 0 -2.849502 0.027224 -2.543518 40 1 0 -6.008120 -1.427821 0.988360 41 1 0 -5.258935 -0.349825 -3.109121 42 1 0 -3.501926 2.336906 2.280663 43 1 0 3.102666 -1.446897 3.198624 44 1 0 -2.616101 4.564909 -1.131420 45 1 0 5.127390 -0.983422 2.279588 46 1 0 3.094377 -0.069932 -1.398029 47 1 0 7.254728 -0.241993 1.300108 48 1 0 5.242794 0.674085 -2.395800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154888 3.637984 6.244934 2.955060 0.000000 6 N 2.575969 5.337130 8.755652 3.149412 4.799498 7 N 6.022559 4.779970 6.616445 2.808074 1.362183 8 N 7.241516 5.012557 6.467785 4.820050 2.199176 9 N 9.388878 12.859340 15.849534 9.564897 11.039884 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854687 3.112904 6.392175 2.404640 3.867677 12 C 3.742962 2.970783 6.415186 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132482 6.421446 2.827299 5.063364 15 C 1.768805 4.155934 7.866536 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624704 2.761932 3.702432 18 C 2.554503 6.267839 10.020177 4.439160 5.669028 19 C 6.559979 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154149 4.704944 21 C 6.039660 3.844812 6.154970 4.231659 1.348581 22 C 1.725638 6.024475 10.191903 5.195340 5.921120 23 C 7.526503 3.603447 1.347137 5.014432 5.039115 24 C 4.000753 7.643282 11.181129 5.223400 6.599261 25 C 7.163516 5.417131 6.703073 4.055500 2.099770 26 C 4.730118 8.737575 12.488117 6.597787 7.736523 27 C 4.997735 8.066721 11.124444 4.925784 6.651743 28 C 6.107511 10.011211 13.594520 7.514166 8.740591 29 C 6.318622 9.429607 12.348542 6.092356 7.793258 30 C 6.798875 10.330670 13.539093 7.304120 8.773321 31 C 8.227311 11.721938 14.801716 8.527459 10.003810 32 H 2.781434 2.357078 6.084368 3.314283 4.139079 33 H 3.353847 3.895740 7.470159 2.605516 2.077627 34 H 3.475206 2.309145 6.371073 3.366068 2.063576 35 H 4.395668 4.985758 6.983089 2.537930 5.222318 36 H 4.792828 3.953888 5.492187 3.110954 5.218773 37 H 3.807224 4.640611 7.104795 3.857835 5.974242 38 H 5.275997 4.629493 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339117 3.896139 40 H 6.953444 2.578651 2.616023 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774692 5.501420 42 H 5.941740 3.465073 6.164504 4.902964 2.137105 43 H 2.458085 6.836723 11.150899 6.243115 6.754723 44 H 8.099239 6.422298 7.213220 4.654511 3.141266 45 H 4.460954 8.715210 12.723931 7.101441 7.999206 46 H 4.925314 7.447256 10.203729 3.989869 5.989439 47 H 6.807331 10.869396 14.586900 8.555325 9.650931 48 H 7.140769 9.904121 12.468689 6.236263 8.083942 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958195 2.263725 0.000000 9 N 7.633108 10.635340 12.608807 0.000000 10 C 3.240264 3.009954 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566556 2.446062 3.625694 10.404143 1.555421 13 C 4.692807 3.474082 4.457982 11.854983 1.542537 14 C 3.050493 5.429872 7.079440 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357267 4.733542 12.950510 2.585603 17 C 5.532677 3.771445 4.794577 12.265960 2.559821 18 C 1.384324 6.010962 7.768205 6.884059 4.467457 19 C 6.873644 5.288871 5.296736 14.257130 3.879799 20 C 6.870254 4.803277 5.348279 13.628006 3.857593 21 C 6.048935 2.209455 1.325951 12.216636 3.628888 22 C 2.320137 6.531673 7.994671 7.797481 4.856443 23 C 7.426520 5.450455 5.562054 14.542820 4.347264 24 C 2.461847 6.697410 8.586083 5.409884 5.568066 25 C 6.400859 1.327376 1.358438 11.656265 4.163058 26 C 3.755692 7.883862 9.659789 4.843554 6.864722 27 C 2.838257 6.471439 8.542945 4.846807 5.615124 28 C 4.892332 8.724917 10.565995 3.518451 7.959428 29 C 4.226366 7.467990 9.551907 3.521238 6.906404 30 C 5.089077 8.545906 10.523553 2.596356 7.985697 31 C 6.487330 9.668074 11.648444 1.163970 9.303087 32 H 3.334678 5.010471 6.143776 10.966605 2.150741 33 H 2.933028 2.742840 4.174207 9.418352 2.165306 34 H 4.045908 3.318163 3.932662 11.087486 2.198709 35 H 2.826214 5.329315 7.218626 9.362323 2.845344 36 H 4.087160 5.565236 7.048312 11.108716 2.785482 37 H 3.283410 6.432118 8.037181 10.194963 3.518417 38 H 3.789551 1.955362 4.093502 9.699043 1.947386 39 H 5.312559 3.618574 5.026591 11.573665 2.720136 40 H 7.600212 6.119319 5.845830 15.090237 4.741281 41 H 7.617603 5.381893 5.939587 14.049540 4.727916 42 H 6.399731 3.239110 2.152532 12.829256 4.032850 43 H 3.362963 7.398797 8.745729 7.767969 5.879041 44 H 7.108891 2.106050 2.152872 11.809215 5.000803 45 H 4.118720 8.312914 9.932598 5.643975 7.164566 46 H 2.455535 5.721206 7.879240 5.665598 4.826091 47 H 5.858996 9.678220 11.442040 3.498388 8.941538 48 H 4.854204 7.586901 9.732296 3.503401 7.224482 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856924 4.507792 17 C 3.586201 3.662135 1.400478 3.651907 4.947125 18 C 3.693102 4.459650 5.944433 4.303325 2.231790 19 C 4.457998 4.424019 2.457947 4.878290 5.847114 20 C 4.761919 4.829534 2.447150 4.710301 6.199296 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091407 5.112154 2.804804 5.214092 6.554167 24 C 4.957893 5.563968 7.076571 5.360066 3.595841 25 C 5.686741 3.495985 4.290462 6.627009 6.184583 26 C 6.194402 6.714485 8.378528 6.636016 4.748972 27 C 5.233979 5.791937 7.081814 5.410645 4.130385 28 C 7.386264 7.832972 9.479929 7.714768 5.997409 29 C 6.598501 7.055414 8.351325 6.685482 5.518911 30 C 7.568435 7.989991 9.476288 7.744371 6.327921 31 C 8.945428 9.309614 10.775919 9.054212 7.741596 32 H 1.093659 2.838211 2.639251 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796263 3.771562 39 H 3.774077 3.895031 2.132920 3.656859 4.977994 40 H 5.167464 5.105774 3.433306 5.655367 6.482975 41 H 5.645315 5.738288 3.432396 5.414083 7.059275 42 H 5.129773 2.887603 3.960046 6.446128 5.647553 43 H 4.968837 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384028 6.906573 8.651707 6.939485 4.881943 46 H 4.577296 5.181736 6.231800 4.653707 3.718302 47 H 8.327265 8.741171 10.466015 8.688266 6.895607 48 H 7.057961 7.474630 8.593890 7.015694 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800898 4.352645 6.837766 4.569120 5.043402 22 C 6.691862 7.346470 1.374756 8.042657 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298040 9.216259 25 C 4.952645 4.418291 7.270855 5.637827 5.159940 26 C 9.160860 9.208753 2.518005 10.530113 10.575915 27 C 8.135036 7.619913 2.489249 9.445290 8.997571 28 C 10.354928 10.202245 3.790253 11.718135 11.583962 29 C 9.456138 8.788646 3.771492 10.750168 10.157292 30 C 10.496200 10.022488 4.287724 11.826987 11.402488 31 C 11.842531 11.241083 5.720093 13.159600 12.612417 32 H 2.750736 3.857302 4.323177 3.978579 4.823990 33 H 4.149828 4.513291 3.628378 5.486150 5.771443 34 H 2.902042 4.139860 4.791177 4.181588 5.135332 35 H 4.588927 3.870989 4.121351 5.613337 5.026833 36 H 3.402004 3.024748 5.370346 4.186844 3.872563 37 H 4.571190 4.651742 4.315638 5.534678 5.600016 38 H 4.050795 2.940724 4.957546 5.114392 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415447 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721617 4.830639 7.109794 4.414801 5.398656 43 H 7.612516 8.387923 2.218439 8.951151 9.636120 44 H 5.844301 4.979468 7.978432 6.428706 5.631606 45 H 9.289300 9.603530 2.749889 10.658835 10.943144 46 H 7.369373 6.657672 2.675478 8.636578 8.025439 47 H 11.288157 11.233571 4.665551 12.659246 12.613427 48 H 9.790282 8.865464 4.638582 11.031530 10.203238 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116594 8.889542 0.000000 24 C 7.804312 2.546449 9.844817 0.000000 25 C 2.096058 7.722292 5.704810 7.931761 0.000000 26 C 8.866474 3.040589 11.151282 1.406465 9.065511 27 C 7.928703 3.785774 9.802039 1.406135 7.695574 28 C 9.885594 4.426587 12.256481 2.431518 9.867200 29 C 9.051131 4.970837 11.038162 2.431243 8.620509 30 C 9.976759 5.237711 12.213623 2.813531 9.671281 31 C 11.193334 6.646522 13.486263 4.245916 10.733949 32 H 4.986678 4.229908 4.847638 5.704626 6.082909 33 H 3.212807 3.871121 6.152574 4.633063 3.882066 34 H 2.658149 4.642354 5.125874 6.040117 4.151326 35 H 6.441963 4.883770 5.769502 4.927684 6.570756 36 H 6.205532 5.795620 4.359810 6.424045 6.645256 37 H 7.051432 4.633136 5.967350 5.385283 7.643518 38 H 3.709967 5.718069 5.167906 5.629199 3.182079 39 H 4.733815 7.337598 3.378697 7.476989 4.359052 40 H 5.075420 8.535149 2.164661 10.006483 6.379544 41 H 5.829386 9.484965 2.145790 9.896383 5.632467 42 H 1.080850 6.991690 5.196263 8.194223 3.154959 43 H 7.673278 1.079819 9.861363 2.953569 8.536804 44 H 3.140449 8.543305 6.307216 8.497098 1.081039 45 H 9.046943 2.744150 11.396703 2.166607 9.473617 46 H 7.308773 4.047832 8.896039 2.148702 6.968490 47 H 10.748598 5.087280 13.247586 3.414328 10.790050 48 H 9.353571 5.911639 11.188428 3.414062 8.690967 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832350 6.153852 8.101088 7.535762 8.417275 33 H 5.733659 4.909772 6.823706 6.145381 7.008904 34 H 7.083220 6.476353 8.293765 7.780462 8.610063 35 H 6.262552 4.725547 7.206744 5.914081 7.064966 36 H 7.717613 6.398443 8.780433 7.641871 8.755378 37 H 6.541023 5.591915 7.645913 6.848174 7.787933 38 H 6.965605 5.254130 7.809390 6.323614 7.537074 39 H 8.870162 7.072741 9.756067 8.149010 9.442419 40 H 11.179350 10.263172 12.416469 11.595520 12.615824 41 H 11.280768 9.549392 12.217306 10.632503 11.929675 42 H 9.188363 8.482210 10.289114 9.661902 10.512512 43 H 2.932052 4.329674 4.271319 5.333230 5.317428 44 H 9.627930 8.110046 10.316027 8.910174 9.992709 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271139 0.000000 34 H 9.969286 2.631999 1.779506 0.000000 35 H 8.310310 3.063919 4.262854 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776005 37 H 9.102763 2.483430 4.864426 4.903142 1.774367 38 H 8.700178 4.050710 2.602132 3.472969 3.491865 39 H 10.592184 4.314121 4.552822 4.598603 3.559431 40 H 13.975275 4.506070 6.160858 4.660336 6.484494 41 H 13.077555 5.801475 6.627303 6.136240 5.586590 42 H 11.776155 4.948296 3.598869 2.560377 6.873851 43 H 6.655945 5.164324 4.722177 5.433223 5.936488 44 H 10.955834 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867869 5.948311 7.113309 6.724848 46 H 4.608234 5.582591 4.415834 5.965804 3.871715 47 H 2.679506 8.980832 7.715793 9.136456 8.224850 48 H 2.681522 8.061403 6.627390 8.296535 6.131091 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830395 0.000000 39 H 3.164185 4.713443 2.454638 0.000000 40 H 4.993424 6.183433 6.090260 4.956631 0.000000 41 H 4.535130 6.302389 4.815645 2.503486 4.302640 42 H 6.467756 7.226496 4.536983 5.388229 4.703640 43 H 6.827654 5.588287 6.718536 8.400806 9.375077 44 H 7.335236 8.394377 3.709958 4.758054 7.205003 45 H 8.026140 6.748349 7.500535 9.376276 11.218928 46 H 5.569774 4.982443 4.337198 6.054030 9.507585 47 H 9.765312 8.558163 8.841858 10.813945 13.319404 48 H 7.888285 7.263626 6.398449 8.119453 11.935394 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531268 7.666842 0.000000 44 H 5.920344 4.170250 9.359241 0.000000 45 H 11.718164 9.246062 2.271330 10.118330 0.000000 46 H 8.531354 7.926971 4.798471 7.359511 4.300287 47 H 13.268184 11.104856 4.721840 11.245084 2.456556 48 H 10.575611 10.055069 6.354234 8.859989 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565725562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 504. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2562 2104. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 -0.000000725 -0.000000622 2 9 0.000000080 -0.000000850 -0.000000210 3 9 -0.000000056 -0.000000101 -0.000000142 4 8 -0.000000102 0.000000304 0.000000122 5 7 -0.000000217 -0.000000384 0.000000968 6 7 -0.000000093 -0.000000008 -0.000000251 7 7 -0.000000190 -0.000000011 0.000000853 8 7 -0.000000216 -0.000000605 0.000001345 9 7 -0.000000242 0.000001171 0.000000159 10 6 -0.000000013 -0.000000152 0.000000094 11 6 0.000000124 -0.000000116 -0.000000399 12 6 0.000000014 -0.000000488 0.000000291 13 6 -0.000000031 -0.000000065 -0.000000203 14 6 0.000000184 0.000000234 -0.000000813 15 6 0.000000231 -0.000000278 -0.000000540 16 6 0.000000145 -0.000000450 -0.000000126 17 6 0.000000016 0.000000312 0.000000147 18 6 0.000000053 -0.000000053 -0.000000454 19 6 0.000000071 -0.000000486 -0.000000120 20 6 -0.000000021 0.000000315 0.000000003 21 6 -0.000000167 -0.000000639 0.000000918 22 6 0.000000182 -0.000000697 -0.000000429 23 6 0.000000106 -0.000000067 -0.000000114 24 6 0.000000041 0.000000146 -0.000000283 25 6 -0.000000406 0.000000025 0.000001479 26 6 0.000000186 0.000000006 -0.000000319 27 6 -0.000000036 0.000000600 -0.000000236 28 6 -0.000000011 0.000000252 -0.000000215 29 6 -0.000000051 0.000000822 0.000000017 30 6 -0.000000069 0.000000698 -0.000000080 31 6 0.000000054 0.000001011 -0.000000038 32 1 0.000000245 -0.000000444 -0.000000593 33 1 -0.000000055 -0.000000372 0.000000383 34 1 0.000000008 -0.000000748 0.000000200 35 1 0.000000089 0.000000542 -0.000000652 36 1 0.000000176 0.000000309 -0.000000801 37 1 0.000000235 0.000000167 -0.000001112 38 1 -0.000000129 0.000000395 0.000000441 39 1 -0.000000074 0.000000612 0.000000147 40 1 0.000000124 -0.000000795 -0.000000236 41 1 -0.000000085 0.000000609 0.000000071 42 1 -0.000000107 -0.000000978 0.000000871 43 1 0.000000270 -0.000000820 -0.000000483 44 1 -0.000000385 0.000000154 0.000001602 45 1 0.000000127 -0.000000349 -0.000000388 46 1 -0.000000039 0.000000680 -0.000000080 47 1 0.000000048 0.000000143 -0.000000254 48 1 -0.000000138 0.000001176 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001602 RMS 0.000000467 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 0.000000037 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -8.19D-12 DEPred=-9.81D-12 R= 8.34D-01 Trust test= 8.34D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.60749859D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 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2.10526 A59 2.25020 0.00000 0.00000 0.00000 0.00000 2.25020 A60 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 -0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13882 D30 -0.90671 0.00000 0.00000 0.00000 0.00000 -0.90671 D31 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D32 -2.97089 -0.00000 0.00000 0.00000 0.00000 -2.97088 D33 -2.97440 0.00000 0.00000 0.00000 0.00000 -2.97440 D34 -0.80319 0.00000 0.00000 0.00000 0.00000 -0.80319 D35 1.24461 -0.00000 0.00000 0.00000 0.00000 1.24461 D36 1.18753 -0.00000 0.00000 0.00000 0.00000 1.18753 D37 -2.92445 -0.00000 0.00000 0.00000 0.00000 -2.92445 D38 -0.87665 -0.00000 0.00000 0.00000 0.00000 -0.87665 D39 1.15717 0.00000 0.00000 -0.00000 -0.00000 1.15717 D40 -0.92874 -0.00000 0.00000 -0.00000 -0.00000 -0.92874 D41 -3.02844 -0.00000 0.00000 -0.00000 -0.00000 -3.02844 D42 -3.07933 -0.00000 0.00000 -0.00000 -0.00000 -3.07933 D43 1.11795 -0.00000 0.00000 -0.00000 -0.00000 1.11795 D44 -0.98175 -0.00000 0.00000 -0.00000 -0.00000 -0.98176 D45 -0.97061 0.00000 0.00000 0.00000 0.00000 -0.97061 D46 -3.05652 0.00000 0.00000 0.00000 0.00000 -3.05652 D47 1.12697 0.00000 0.00000 0.00000 0.00000 1.12697 D48 -3.09135 -0.00000 0.00000 -0.00000 -0.00000 -3.09135 D49 0.05740 -0.00000 0.00000 -0.00000 -0.00000 0.05740 D50 1.13564 0.00000 0.00000 0.00000 0.00000 1.13564 D51 -1.99880 -0.00000 0.00000 -0.00000 -0.00000 -1.99880 D52 -0.97974 0.00000 0.00000 -0.00000 -0.00000 -0.97974 D53 2.16900 -0.00000 0.00000 -0.00000 -0.00000 2.16900 D54 1.12591 -0.00000 0.00000 0.00000 0.00000 1.12591 D55 -0.97779 -0.00000 0.00000 0.00000 0.00000 -0.97778 D56 -3.06642 -0.00000 0.00000 0.00000 0.00000 -3.06642 D57 -1.07871 0.00000 0.00000 0.00000 0.00000 -1.07871 D58 3.10078 0.00000 0.00000 0.00000 0.00000 3.10079 D59 1.01215 0.00000 0.00000 0.00000 0.00000 1.01215 D60 -3.12149 0.00000 0.00000 0.00000 0.00000 -3.12148 D61 1.05801 0.00000 0.00000 0.00000 0.00000 1.05801 D62 -1.03063 0.00000 0.00000 0.00000 0.00000 -1.03062 D63 1.96625 -0.00000 0.00000 0.00000 0.00000 1.96626 D64 -1.21101 0.00000 0.00000 0.00000 0.00000 -1.21101 D65 -2.13186 -0.00000 0.00000 0.00000 0.00000 -2.13186 D66 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0.00000 0.00000 0.00000 -0.00825 D85 0.00110 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D86 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13631 D87 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D88 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D89 -3.05550 -0.00000 0.00000 -0.00004 -0.00004 -3.05555 D90 0.08707 -0.00000 0.00000 -0.00004 -0.00004 0.08703 D91 0.09071 -0.00000 0.00000 -0.00005 -0.00005 0.09066 D92 -3.04990 -0.00000 0.00000 -0.00005 -0.00005 -3.04995 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 -0.00001 -0.00001 0.01176 D103 0.00401 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13079 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.066421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801157 2.573664 2 9 0 -3.571809 -1.088434 1.762075 3 9 0 -7.055758 -1.114346 -1.388146 4 8 0 -0.881493 0.248940 -1.298832 5 7 0 -2.097694 2.061157 0.693431 6 7 0 1.545449 -1.031313 0.247031 7 7 0 -1.780918 2.763221 -0.430092 8 7 0 -3.429266 3.811262 0.714028 9 7 0 8.644189 1.043179 -1.642078 10 6 0 -1.567085 -0.226787 -0.158141 11 6 0 -0.895876 -1.588493 0.252272 12 6 0 -1.417773 0.807712 0.993750 13 6 0 -3.056457 -0.467854 -0.479199 14 6 0 -0.813847 -2.555118 -0.943457 15 6 0 0.473756 -1.417743 0.869462 16 6 0 -3.985249 -0.883652 0.479318 17 6 0 -3.549058 -0.283558 -1.777165 18 6 0 2.657254 -1.002423 1.071295 19 6 0 -5.327665 -1.107728 0.209040 20 6 0 -4.888880 -0.495666 -2.100924 21 6 0 -3.082335 2.703241 1.354400 22 6 0 2.414601 -1.387449 2.368534 23 6 0 -5.757332 -0.904311 -1.097020 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610166 3.797927 -0.369600 26 6 0 5.138488 -0.616798 1.258707 27 6 0 4.007941 -0.103743 -0.816662 28 6 0 6.344635 -0.202510 0.711601 29 6 0 5.210079 0.312401 -1.373798 30 6 0 6.390327 0.267282 -0.612927 31 6 0 7.633467 0.695274 -1.181393 32 1 0 -1.542248 -2.027671 1.017397 33 1 0 -0.355613 1.018406 1.134291 34 1 0 -1.835896 0.425653 1.924257 35 1 0 -0.157224 -2.147936 -1.712958 36 1 0 -1.803882 -2.721144 -1.375110 37 1 0 -0.415029 -3.519416 -0.617075 38 1 0 -1.049490 1.210157 -1.366280 39 1 0 -2.849503 0.027233 -2.543516 40 1 0 -6.008122 -1.427818 0.988359 41 1 0 -5.258938 -0.349807 -3.109119 42 1 0 -3.501921 2.336900 2.280671 43 1 0 3.102668 -1.446922 3.198617 44 1 0 -2.616094 4.564912 -1.131405 45 1 0 5.127373 -0.983334 2.279618 46 1 0 3.094390 -0.070009 -1.398057 47 1 0 7.254711 -0.241907 1.300137 48 1 0 5.242808 0.674008 -2.395828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782202 4.697070 0.000000 4 O 4.676225 4.289000 6.323612 0.000000 5 N 5.154891 3.637985 6.244932 2.955061 0.000000 6 N 2.575968 5.337130 8.755653 3.149411 4.799493 7 N 6.022561 4.779972 6.616443 2.808075 1.362184 8 N 7.241519 5.012558 6.467781 4.820051 2.199176 9 N 9.388879 12.859340 15.849534 9.564897 11.039879 10 C 3.913958 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112906 6.392177 2.404639 3.867677 12 C 3.742964 2.970785 6.415186 2.419867 1.457261 13 C 5.059764 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132484 6.421450 2.827297 5.063364 15 C 1.768805 4.155935 7.866538 3.052217 4.329675 16 C 5.260098 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761931 3.702430 18 C 2.554503 6.267838 10.020178 4.439159 5.669023 19 C 6.559980 2.344210 2.353157 4.886990 4.550734 20 C 7.441399 4.124174 2.363510 4.154147 4.704942 21 C 6.039663 3.844813 6.154967 4.231659 1.348581 22 C 1.725638 6.024476 10.191905 5.195342 5.921119 23 C 7.526505 3.603447 1.347137 5.014431 5.039113 24 C 4.000754 7.643281 11.181129 5.223399 6.599254 25 C 7.163519 5.417132 6.703070 4.055501 2.099770 26 C 4.730119 8.737568 12.488115 6.597779 7.736492 27 C 4.997736 8.066729 11.124448 4.925793 6.651763 28 C 6.107512 10.011205 13.594518 7.514158 8.740563 29 C 6.318623 9.429613 12.348545 6.092364 7.793275 30 C 6.798876 10.330670 13.539093 7.304120 8.773314 31 C 8.227312 11.721938 14.801716 8.527459 10.003804 32 H 2.781432 2.357081 6.084372 3.314283 4.139080 33 H 3.353850 3.895742 7.470158 2.605516 2.077626 34 H 3.475209 2.309146 6.371073 3.366068 2.063575 35 H 4.395666 4.985759 6.983093 2.537929 5.222317 36 H 4.792827 3.953890 5.492192 3.110951 5.218773 37 H 3.807222 4.640613 7.104800 3.857834 5.974243 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339114 3.896137 40 H 6.953445 2.578651 2.616024 5.858762 5.248941 41 H 8.398247 5.207735 2.602850 4.774690 5.501417 42 H 5.941743 3.465074 6.164501 4.902964 2.137105 43 H 2.458085 6.836725 11.150901 6.243118 6.754727 44 H 8.099242 6.422299 7.213217 4.654512 3.141266 45 H 4.460954 8.715197 12.723927 7.101427 7.999156 46 H 4.925316 7.447271 10.203737 3.989890 5.989485 47 H 6.807331 10.869385 14.586896 8.555313 9.650890 48 H 7.140770 9.904132 12.468694 6.236276 8.083976 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958190 2.263724 0.000000 9 N 7.633109 10.635334 12.608800 0.000000 10 C 3.240262 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492921 5.982360 10.076066 1.572642 12 C 3.566552 2.446062 3.625694 10.404139 1.555421 13 C 4.692807 3.474083 4.457982 11.854983 1.542537 14 C 3.050495 5.429872 7.079440 10.143483 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733542 12.950510 2.585603 17 C 5.532677 3.771444 4.794575 12.265959 2.559820 18 C 1.384325 6.010957 7.768199 6.884059 4.467456 19 C 6.873645 5.288871 5.296734 14.257130 3.879799 20 C 6.870255 4.803274 5.348276 13.628005 3.857593 21 C 6.048930 2.209455 1.325951 12.216630 3.628888 22 C 2.320137 6.531673 7.994670 7.797482 4.856444 23 C 7.426521 5.450454 5.562051 14.542820 4.347263 24 C 2.461847 6.697402 8.586074 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656258 4.163059 26 C 3.755694 7.883829 9.659751 4.843554 6.864713 27 C 2.838255 6.471461 8.542969 4.846807 5.615132 28 C 4.892333 8.724887 10.565960 3.518451 7.959419 29 C 4.226366 7.468009 9.551928 3.521238 6.906410 30 C 5.089078 8.545899 10.523545 2.596356 7.985696 31 C 6.487331 9.668067 11.648436 1.163970 9.303086 32 H 3.334677 5.010473 6.143778 10.966605 2.150742 33 H 2.933022 2.742839 4.174207 9.418348 2.165306 34 H 4.045904 3.318163 3.932661 11.087483 2.198709 35 H 2.826216 5.329315 7.218626 9.362324 2.845344 36 H 4.087162 5.565236 7.048312 11.108716 2.785481 37 H 3.283414 6.432118 8.037182 10.194966 3.518417 38 H 3.789547 1.955363 4.093503 9.699039 1.947386 39 H 5.312558 3.618572 5.026588 11.573664 2.720135 40 H 7.600213 6.119319 5.845829 15.090237 4.741281 41 H 7.617603 5.381891 5.939583 14.049540 4.727915 42 H 6.399726 3.239110 2.152531 12.829250 4.032850 43 H 3.362963 7.398800 8.745732 7.767972 5.879042 44 H 7.108886 2.106050 2.152872 11.809207 5.000804 45 H 4.118724 8.312863 9.932536 5.643974 7.164551 46 H 2.455532 5.721258 7.879293 5.665598 4.826109 47 H 5.858998 9.678176 11.441986 3.498389 8.941526 48 H 4.854202 7.586940 9.732339 3.503401 7.224494 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176882 3.117256 1.397962 3.856926 4.507793 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459646 5.944433 4.303327 2.231790 19 C 4.458000 4.424019 2.457947 4.878293 5.847116 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091409 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563962 7.076570 5.360069 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714461 8.378521 6.636031 4.748973 27 C 5.233978 5.791953 7.081820 5.410634 4.130384 28 C 7.386266 7.832952 9.479923 7.714781 5.997410 29 C 6.598499 7.055427 8.351331 6.685473 5.518911 30 C 7.568436 7.989987 9.476287 7.744373 6.327922 31 C 8.945428 9.309610 10.775918 9.054213 7.741596 32 H 1.093659 2.838213 2.639253 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895029 2.132919 3.656860 4.977994 40 H 5.167466 5.105774 3.433306 5.655371 6.482977 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960046 6.446129 5.647553 43 H 4.968837 5.511732 7.240146 5.807233 3.512405 44 H 6.537438 4.479823 5.093920 7.346989 7.024443 45 H 6.384033 6.906536 8.651697 6.939511 4.881946 46 H 4.577293 5.181772 6.231814 4.653681 3.718300 47 H 8.327267 8.741141 10.466005 8.688284 6.895609 48 H 7.057959 7.474654 8.593899 7.015676 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800898 4.352643 6.837760 4.569119 5.043399 22 C 6.691863 7.346470 1.374757 8.042658 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844907 1.474388 9.298040 9.216259 25 C 4.952646 4.418289 7.270849 5.637826 5.159938 26 C 9.160854 9.208748 2.518006 10.530109 10.575911 27 C 8.135042 7.619917 2.489249 9.445295 8.997575 28 C 10.354922 10.202240 3.790253 11.718131 11.583958 29 C 9.456143 8.788650 3.771493 10.750173 10.157296 30 C 10.496200 10.022487 4.287725 11.826987 11.402487 31 C 11.842531 11.241083 5.720094 13.159600 12.612416 32 H 2.750738 3.857304 4.323177 3.978582 4.823993 33 H 4.149828 4.513290 3.628372 5.486150 5.771442 34 H 2.902042 4.139859 4.791173 4.181588 5.135331 35 H 4.588929 3.870991 4.121353 5.613340 5.026836 36 H 3.402006 3.024750 5.370347 4.186848 3.872567 37 H 4.571192 4.651744 4.315642 5.534682 5.600019 38 H 4.050796 2.940723 4.957542 5.114392 4.265026 39 H 3.355168 1.083172 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109789 4.414800 5.398653 43 H 7.612517 8.387924 2.218439 8.951153 9.636122 44 H 5.844301 4.979467 7.978427 6.428705 5.631604 45 H 9.289289 9.603522 2.749891 10.658827 10.943139 46 H 7.369386 6.657683 2.675478 8.636588 8.025447 47 H 11.288148 11.233564 4.665551 12.659239 12.613422 48 H 9.790291 8.865471 4.638583 11.031538 10.203244 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116591 8.889543 0.000000 24 C 7.804304 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704808 7.931753 0.000000 26 C 8.866439 3.040589 11.151278 1.406466 9.065474 27 C 7.928725 3.785777 9.802044 1.406135 7.695598 28 C 9.885562 4.426587 12.256477 2.431518 9.867166 29 C 9.051150 4.970839 11.038165 2.431243 8.620530 30 C 9.976752 5.237713 12.213623 2.813532 9.671273 31 C 11.193328 6.646524 13.486263 4.245917 10.733941 32 H 4.986679 4.229907 4.847641 5.704626 6.082911 33 H 3.212807 3.871121 6.152573 4.633057 3.882066 34 H 2.658149 4.642353 5.125873 6.040112 4.151326 35 H 6.441963 4.883769 5.769505 4.927686 6.570755 36 H 6.205532 5.795620 4.359814 6.424047 6.645257 37 H 7.051432 4.633137 5.967354 5.385288 7.643519 38 H 3.709967 5.718069 5.167906 5.629194 3.182080 39 H 4.733812 7.337598 3.378697 7.476987 4.359051 40 H 5.075419 8.535150 2.164662 10.006483 6.379544 41 H 5.829383 9.484966 2.145790 9.896384 5.632464 42 H 1.080850 6.991689 5.196260 8.194216 3.154959 43 H 7.673281 1.079819 9.861364 2.953571 8.536807 44 H 3.140449 8.543305 6.307215 8.497089 1.081039 45 H 9.046887 2.744148 11.396698 2.166607 9.473559 46 H 7.308822 4.047835 8.896048 2.148702 6.968545 47 H 10.748551 5.087279 13.247581 3.414328 10.789999 48 H 9.353608 5.911641 11.188434 3.414062 8.691010 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733631 4.909790 6.823682 6.145396 7.008899 34 H 7.083198 6.476367 8.293746 7.780473 8.610059 35 H 6.262567 4.725534 7.206756 5.914071 7.064967 36 H 7.717627 6.398433 8.780445 7.641862 8.755379 37 H 6.541048 5.591898 7.645934 6.848160 7.787937 38 H 6.965586 5.254143 7.809373 6.323625 7.537070 39 H 8.870157 7.072745 9.756062 8.149014 9.442417 40 H 11.179346 10.263177 12.416465 11.595525 12.615824 41 H 11.280765 9.549396 12.217304 10.632506 11.929675 42 H 9.188330 8.482230 10.289084 9.661919 10.512506 43 H 2.932050 4.329678 4.271318 5.333233 5.317430 44 H 9.627892 8.110070 10.315990 8.910196 9.992700 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324194 3.271140 0.000000 34 H 9.969283 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102766 2.483430 4.864427 4.903142 1.774367 38 H 8.700174 4.050710 2.602132 3.472969 3.491864 39 H 10.592182 4.314122 4.552820 4.598601 3.559432 40 H 13.975275 4.506073 6.160858 4.660336 6.484497 41 H 13.077555 5.801478 6.627302 6.136239 5.586593 42 H 11.776149 4.948299 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722180 5.433226 5.936487 44 H 10.955825 7.016598 4.777118 5.203772 7.172627 45 H 4.590950 6.867874 5.948266 7.113272 6.724873 46 H 4.608234 5.582587 4.415876 5.965835 3.871684 47 H 2.679506 8.980835 7.715758 9.136427 8.224869 48 H 2.681522 8.061400 6.627418 8.296557 6.131070 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830393 0.000000 39 H 3.164186 4.713444 2.454636 0.000000 40 H 4.993428 6.183437 6.090260 4.956631 0.000000 41 H 4.535134 6.302393 4.815644 2.503486 4.302640 42 H 6.467757 7.226498 4.536983 5.388227 4.703639 43 H 6.827653 5.588285 6.718538 8.400806 9.375079 44 H 7.335236 8.394378 3.709959 4.758052 7.205003 45 H 8.026164 6.748390 7.500507 9.376268 11.218920 46 H 5.569750 4.982405 4.337232 6.054040 9.507595 47 H 9.765330 8.558194 8.841833 10.813937 13.319397 48 H 7.888267 7.263600 6.398471 8.119459 11.935402 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666845 0.000000 44 H 5.920341 4.170250 9.359245 0.000000 45 H 11.718161 9.246008 2.271322 10.118270 0.000000 46 H 8.531361 7.927016 4.798476 7.359567 4.300288 47 H 13.268180 11.104811 4.721838 11.245030 2.456555 48 H 10.575615 10.055104 6.354239 8.860036 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565452802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3381 2967. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2740 1967. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 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 0.000000339 -0.000000851 -0.000000520 2 9 0.000000180 -0.000000851 -0.000000223 3 9 0.000000123 -0.000000083 -0.000000102 4 8 -0.000000032 0.000000425 0.000000147 5 7 -0.000000064 -0.000000330 0.000000488 6 7 0.000000367 0.000000107 -0.000000482 7 7 -0.000000320 -0.000000005 0.000001183 8 7 -0.000000418 -0.000000315 0.000001428 9 7 -0.000000051 0.000001225 0.000000075 10 6 0.000000018 0.000000033 -0.000000076 11 6 0.000000084 -0.000000176 -0.000000556 12 6 -0.000000109 -0.000000344 0.000000385 13 6 0.000000061 -0.000000103 0.000000139 14 6 0.000000133 0.000000238 -0.000000752 15 6 -0.000000021 -0.000000223 -0.000000301 16 6 0.000000006 -0.000000481 -0.000000145 17 6 -0.000000091 0.000000302 -0.000000057 18 6 0.000000176 -0.000000261 -0.000000206 19 6 0.000000092 -0.000000473 -0.000000222 20 6 -0.000000047 0.000000301 0.000000028 21 6 -0.000000120 -0.000000831 0.000001124 22 6 0.000000158 -0.000000452 -0.000000624 23 6 -0.000000036 -0.000000103 -0.000000062 24 6 0.000000044 0.000000116 -0.000000247 25 6 -0.000000119 -0.000000256 0.000001171 26 6 -0.000000121 -0.000000057 -0.000000333 27 6 -0.000000060 0.000000517 0.000000055 28 6 0.000000035 0.000000185 -0.000000057 29 6 -0.000000257 0.000000878 -0.000000146 30 6 -0.000000056 0.000000674 -0.000000048 31 6 0.000000013 0.000001021 -0.000000023 32 1 0.000000111 -0.000000464 -0.000000563 33 1 -0.000000054 -0.000000432 0.000000367 34 1 0.000000025 -0.000000800 0.000000254 35 1 0.000000130 0.000000559 -0.000000681 36 1 0.000000143 0.000000310 -0.000000805 37 1 0.000000258 0.000000161 -0.000001092 38 1 -0.000000146 0.000000326 0.000000475 39 1 -0.000000099 0.000000605 0.000000107 40 1 0.000000142 -0.000000777 -0.000000270 41 1 -0.000000063 0.000000609 0.000000079 42 1 -0.000000150 -0.000001044 0.000000946 43 1 0.000000094 -0.000000790 -0.000000627 44 1 -0.000000413 0.000000198 0.000001593 45 1 0.000000161 -0.000000346 -0.000000525 46 1 -0.000000038 0.000000719 -0.000000093 47 1 0.000000098 0.000000120 -0.000000272 48 1 -0.000000107 0.000001220 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001593 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000057 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 2.36D-11 DEPred=-8.07D-12 R=-2.93D+00 Trust test=-2.93D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.50441248D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 -0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.635238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801135 2.573675 2 9 0 -3.571808 -1.088424 1.762078 3 9 0 -7.055753 -1.114367 -1.388146 4 8 0 -0.881492 0.248940 -1.298832 5 7 0 -2.097699 2.061162 0.693420 6 7 0 1.545451 -1.031311 0.247035 7 7 0 -1.780924 2.763221 -0.430105 8 7 0 -3.429274 3.811265 0.714008 9 7 0 8.644191 1.043175 -1.642078 10 6 0 -1.567085 -0.226784 -0.158140 11 6 0 -0.895875 -1.588487 0.252280 12 6 0 -1.417776 0.807720 0.993747 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813844 -2.555119 -0.943443 15 6 0 0.473757 -1.417733 0.869470 16 6 0 -3.985248 -0.883651 0.479320 17 6 0 -3.549057 -0.283570 -1.777166 18 6 0 2.657255 -1.002417 1.071299 19 6 0 -5.327663 -1.107733 0.209042 20 6 0 -4.888877 -0.495684 -2.100926 21 6 0 -3.082341 2.703248 1.354386 22 6 0 2.414601 -1.387429 2.368542 23 6 0 -5.757329 -0.904326 -1.097019 24 6 0 3.950186 -0.573005 0.507604 25 6 0 -2.610174 3.797926 -0.369620 26 6 0 5.138502 -0.616867 1.258686 27 6 0 4.007931 -0.103681 -0.816638 28 6 0 6.344650 -0.202579 0.711579 29 6 0 5.210069 0.312463 -1.373775 30 6 0 6.390328 0.267279 -0.612926 31 6 0 7.633470 0.695270 -1.181392 32 1 0 -1.542248 -2.027662 1.017406 33 1 0 -0.355617 1.018417 1.134288 34 1 0 -1.835899 0.425665 1.924255 35 1 0 -0.157221 -2.147940 -1.712947 36 1 0 -1.803879 -2.721148 -1.375097 37 1 0 -0.415025 -3.519414 -0.617057 38 1 0 -1.049493 1.210155 -1.366285 39 1 0 -2.849502 0.027219 -2.543519 40 1 0 -6.008120 -1.427821 0.988362 41 1 0 -5.258935 -0.349832 -3.109121 42 1 0 -3.501927 2.336910 2.280658 43 1 0 3.102666 -1.446890 3.198626 44 1 0 -2.616103 4.564907 -1.131428 45 1 0 5.127397 -0.983460 2.279575 46 1 0 3.094371 -0.069898 -1.398016 47 1 0 7.254736 -0.242029 1.300096 48 1 0 5.242788 0.674121 -2.395787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782200 4.697069 0.000000 4 O 4.676224 4.288999 6.323614 0.000000 5 N 5.154889 3.637983 6.244935 2.955060 0.000000 6 N 2.575969 5.337130 8.755652 3.149412 4.799499 7 N 6.022559 4.779970 6.616446 2.808074 1.362183 8 N 7.241517 5.012556 6.467786 4.820050 2.199176 9 N 9.388878 12.859340 15.849534 9.564898 11.039885 10 C 3.913957 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112904 6.392174 2.404640 3.867677 12 C 3.742963 2.970783 6.415187 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432296 2.947911 14 C 3.923028 4.132482 6.421445 2.827299 5.063364 15 C 1.768805 4.155934 7.866536 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624704 2.761933 3.702433 18 C 2.554503 6.267839 10.020177 4.439161 5.669030 19 C 6.559978 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154149 4.704945 21 C 6.039661 3.844811 6.154971 4.231659 1.348581 22 C 1.725638 6.024475 10.191903 5.195341 5.921121 23 C 7.526503 3.603447 1.347137 5.014433 5.039115 24 C 4.000753 7.643282 11.181129 5.223400 6.599263 25 C 7.163517 5.417130 6.703074 4.055500 2.099770 26 C 4.730118 8.737578 12.488118 6.597791 7.736535 27 C 4.997734 8.066718 11.124442 4.925780 6.651732 28 C 6.107511 10.011214 13.594521 7.514170 8.740601 29 C 6.318622 9.429603 12.348540 6.092353 7.793248 30 C 6.798875 10.330670 13.539093 7.304120 8.773321 31 C 8.227311 11.721938 14.801716 8.527460 10.003811 32 H 2.781434 2.357078 6.084367 3.314283 4.139079 33 H 3.353847 3.895740 7.470159 2.605515 2.077627 34 H 3.475207 2.309144 6.371074 3.366068 2.063576 35 H 4.395668 4.985758 6.983088 2.537931 5.222318 36 H 4.792828 3.953888 5.492186 3.110954 5.218773 37 H 3.807224 4.640611 7.104794 3.857836 5.974242 38 H 5.275998 4.629493 6.440423 0.978115 2.462790 39 H 6.519096 4.506057 4.508953 2.339117 3.896140 40 H 6.953443 2.578651 2.616023 5.858762 5.248941 41 H 8.398245 5.207735 2.602850 4.774692 5.501421 42 H 5.941740 3.465072 6.164505 4.902964 2.137105 43 H 2.458085 6.836723 11.150899 6.243115 6.754724 44 H 8.099240 6.422297 7.213220 4.654511 3.141266 45 H 4.460954 8.715215 12.723933 7.101447 7.999226 46 H 4.925313 7.447250 10.203727 3.989859 5.989417 47 H 6.807331 10.869400 14.586902 8.555330 9.650947 48 H 7.140768 9.904116 12.468687 6.236256 8.083924 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958196 2.263725 0.000000 9 N 7.633109 10.635341 12.608808 0.000000 10 C 3.240264 3.009954 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566557 2.446062 3.625694 10.404143 1.555421 13 C 4.692808 3.474082 4.457982 11.854984 1.542536 14 C 3.050493 5.429871 7.079439 10.143483 2.570062 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537544 4.357267 4.733542 12.950510 2.585603 17 C 5.532678 3.771446 4.794577 12.265961 2.559821 18 C 1.384324 6.010964 7.768207 6.884059 4.467458 19 C 6.873644 5.288871 5.296736 14.257130 3.879799 20 C 6.870254 4.803277 5.348280 13.628007 3.857593 21 C 6.048935 2.209455 1.325951 12.216637 3.628888 22 C 2.320137 6.531674 7.994672 7.797481 4.856444 23 C 7.426520 5.450456 5.562055 14.542820 4.347264 24 C 2.461847 6.697412 8.586085 5.409885 5.568066 25 C 6.400860 1.327376 1.358438 11.656266 4.163057 26 C 3.755691 7.883874 9.659804 4.843555 6.864726 27 C 2.838257 6.471428 8.542932 4.846807 5.615120 28 C 4.892331 8.724928 10.566009 3.518451 7.959431 29 C 4.226367 7.467979 9.551895 3.521239 6.906401 30 C 5.089077 8.545907 10.523554 2.596356 7.985697 31 C 6.487330 9.668075 11.648445 1.163970 9.303087 32 H 3.334678 5.010471 6.143776 10.966606 2.150741 33 H 2.933029 2.742840 4.174207 9.418352 2.165306 34 H 4.045909 3.318163 3.932662 11.087486 2.198709 35 H 2.826214 5.329315 7.218626 9.362323 2.845344 36 H 4.087160 5.565236 7.048311 11.108716 2.785482 37 H 3.283410 6.432118 8.037181 10.194964 3.518417 38 H 3.789552 1.955362 4.093501 9.699044 1.947386 39 H 5.312560 3.618575 5.026591 11.573666 2.720137 40 H 7.600212 6.119319 5.845831 15.090237 4.741281 41 H 7.617603 5.381894 5.939588 14.049541 4.727916 42 H 6.399732 3.239110 2.152532 12.829256 4.032850 43 H 3.362962 7.398797 8.745729 7.767969 5.879041 44 H 7.108892 2.106050 2.152872 11.809216 5.000803 45 H 4.118719 8.312935 9.932623 5.643975 7.164572 46 H 2.455537 5.721182 7.879214 5.665598 4.826083 47 H 5.858996 9.678237 11.442061 3.498389 8.941544 48 H 4.854205 7.586882 9.732274 3.503402 7.224477 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856924 4.507791 17 C 3.586201 3.662135 1.400478 3.651906 4.947125 18 C 3.693102 4.459652 5.944434 4.303324 2.231790 19 C 4.457997 4.424019 2.457947 4.878290 5.847114 20 C 4.761918 4.829534 2.447150 4.710301 6.199296 21 C 4.941079 2.548306 3.663141 6.170618 5.464747 22 C 3.934240 4.625566 6.236001 4.770284 2.452552 23 C 5.091406 5.112154 2.804804 5.214091 6.554166 24 C 4.957893 5.563969 7.076571 5.360065 3.595841 25 C 5.686741 3.495985 4.290462 6.627009 6.184583 26 C 6.194401 6.714494 8.378531 6.636010 4.748971 27 C 5.233980 5.791929 7.081811 5.410651 4.130385 28 C 7.386264 7.832980 9.479932 7.714763 5.997409 29 C 6.598501 7.055407 8.351323 6.685487 5.518911 30 C 7.568435 7.989992 9.476288 7.744371 6.327921 31 C 8.945428 9.309615 10.775919 9.054212 7.741596 32 H 1.093659 2.838211 2.639251 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201324 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796263 3.771563 39 H 3.774077 3.895031 2.132920 3.656858 4.977995 40 H 5.167463 5.105774 3.433306 5.655367 6.482975 41 H 5.645315 5.738289 3.432396 5.414082 7.059275 42 H 5.129773 2.887603 3.960046 6.446128 5.647553 43 H 4.968837 5.511730 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093918 7.346988 7.024443 45 H 6.384026 6.906589 8.651712 6.939474 4.881942 46 H 4.577297 5.181719 6.231794 4.653719 3.718302 47 H 8.327264 8.741183 10.466019 8.688258 6.895607 48 H 7.057963 7.474617 8.593885 7.015703 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800898 4.352646 6.837768 4.569121 5.043403 22 C 6.691862 7.346470 1.374756 8.042657 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298040 9.216259 25 C 4.952645 4.418291 7.270856 5.637827 5.159941 26 C 9.160863 9.208755 2.518005 10.530115 10.575917 27 C 8.135033 7.619911 2.489248 9.445287 8.997569 28 C 10.354930 10.202247 3.790253 11.718137 11.583964 29 C 9.456135 8.788644 3.771492 10.750166 10.157291 30 C 10.496200 10.022488 4.287724 11.826987 11.402488 31 C 11.842531 11.241084 5.720094 13.159601 12.612418 32 H 2.750735 3.857301 4.323177 3.978578 4.823990 33 H 4.149827 4.513291 3.628379 5.486150 5.771443 34 H 2.902042 4.139861 4.791179 4.181589 5.135332 35 H 4.588927 3.870988 4.121350 5.613336 5.026833 36 H 3.402003 3.024747 5.370345 4.186844 3.872562 37 H 4.571190 4.651741 4.315637 5.534678 5.600014 38 H 4.050795 2.940724 4.957547 5.114392 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415447 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830640 7.109795 4.414802 5.398657 43 H 7.612516 8.387923 2.218438 8.951151 9.636120 44 H 5.844300 4.979468 7.978434 6.428706 5.631607 45 H 9.289304 9.603533 2.749889 10.658838 10.943146 46 H 7.369368 6.657668 2.675477 8.636573 8.025436 47 H 11.288161 11.233575 4.665551 12.659250 12.613430 48 H 9.790278 8.865461 4.638582 11.031526 10.203236 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116594 8.889541 0.000000 24 C 7.804314 2.546449 9.844817 0.000000 25 C 2.096058 7.722293 5.704811 7.931764 0.000000 26 C 8.866487 3.040590 11.151283 1.406465 9.065526 27 C 7.928692 3.785773 9.802037 1.406135 7.695561 28 C 9.885605 4.426587 12.256482 2.431518 9.867213 29 C 9.051120 4.970836 11.038160 2.431243 8.620497 30 C 9.976760 5.237711 12.213623 2.813531 9.671282 31 C 11.193335 6.646522 13.486264 4.245917 10.733950 32 H 4.986677 4.229908 4.847637 5.704626 6.082909 33 H 3.212807 3.871122 6.152574 4.633065 3.882066 34 H 2.658149 4.642355 5.125874 6.040118 4.151326 35 H 6.441963 4.883769 5.769502 4.927683 6.570755 36 H 6.205532 5.795620 4.359809 6.424044 6.645256 37 H 7.051432 4.633135 5.967349 5.385281 7.643518 38 H 3.709967 5.718070 5.167906 5.629201 3.182079 39 H 4.733815 7.337599 3.378697 7.476989 4.359053 40 H 5.075420 8.535148 2.164661 10.006482 6.379544 41 H 5.829388 9.484965 2.145790 9.896384 5.632468 42 H 1.080850 6.991691 5.196264 8.194225 3.154959 43 H 7.673278 1.079819 9.861362 2.953569 8.536804 44 H 3.140449 8.543307 6.307217 8.497100 1.081039 45 H 9.046966 2.744151 11.396706 2.166606 9.473641 46 H 7.308750 4.047831 8.896036 2.148702 6.968464 47 H 10.748617 5.087280 13.247589 3.414328 10.790071 48 H 9.353552 5.911638 11.188425 3.414062 8.690945 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832349 6.153853 8.101087 7.535763 8.417275 33 H 5.733670 4.909762 6.823715 6.145372 7.008904 34 H 7.083229 6.476346 8.293772 7.780455 8.610064 35 H 6.262545 4.725554 7.206739 5.914087 7.064965 36 H 7.717608 6.398449 8.780428 7.641876 8.755378 37 H 6.541013 5.591923 7.645905 6.848181 7.787933 38 H 6.965613 5.254123 7.809397 6.323608 7.537075 39 H 8.870165 7.072739 9.756070 8.149009 9.442419 40 H 11.179352 10.263169 12.416470 11.595518 12.615824 41 H 11.280769 9.549391 12.217308 10.632502 11.929675 42 H 9.188376 8.482199 10.289125 9.661891 10.512513 43 H 2.932053 4.329672 4.271319 5.333228 5.317427 44 H 9.627945 8.110032 10.316041 8.910162 9.992710 45 H 1.084772 3.407895 2.133094 3.877270 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411409 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271139 0.000000 34 H 9.969287 2.631999 1.779506 0.000000 35 H 8.310310 3.063919 4.262854 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776005 37 H 9.102763 2.483431 4.864426 4.903142 1.774367 38 H 8.700180 4.050710 2.602132 3.472970 3.491866 39 H 10.592185 4.314120 4.552823 4.598604 3.559430 40 H 13.975275 4.506069 6.160858 4.660336 6.484494 41 H 13.077556 5.801474 6.627304 6.136241 5.586589 42 H 11.776156 4.948296 3.598869 2.560377 6.873851 43 H 6.655944 5.164325 4.722177 5.433223 5.936488 44 H 10.955835 7.016596 4.777118 5.203772 7.172627 45 H 4.590951 6.867867 5.948330 7.113324 6.724837 46 H 4.608235 5.582593 4.415813 5.965789 3.871730 47 H 2.679506 8.980831 7.715807 9.136467 8.224842 48 H 2.681522 8.061404 6.627375 8.296524 6.131101 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830395 0.000000 39 H 3.164184 4.713442 2.454638 0.000000 40 H 4.993423 6.183433 6.090260 4.956631 0.000000 41 H 4.535129 6.302388 4.815646 2.503486 4.302640 42 H 6.467756 7.226496 4.536983 5.388230 4.703640 43 H 6.827654 5.588287 6.718537 8.400806 9.375077 44 H 7.335235 8.394377 3.709957 4.758054 7.205003 45 H 8.026130 6.748332 7.500547 9.376280 11.218931 46 H 5.569785 4.982461 4.337182 6.054026 9.507581 47 H 9.765305 8.558151 8.841868 10.813949 13.319407 48 H 7.888293 7.263640 6.398437 8.119450 11.935391 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531268 7.666842 0.000000 44 H 5.920345 4.170251 9.359242 0.000000 45 H 11.718166 9.246085 2.271333 10.118355 0.000000 46 H 8.531352 7.926949 4.798468 7.359483 4.300287 47 H 13.268186 11.104874 4.721841 11.245106 2.456557 48 H 10.575609 10.055051 6.354232 8.859965 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623816 0.0590897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565451650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3409 3228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2809 2569. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 -0.000000708 -0.000000646 2 9 0.000000065 -0.000000852 -0.000000202 3 9 -0.000000087 -0.000000104 -0.000000148 4 8 -0.000000114 0.000000270 0.000000121 5 7 -0.000000261 -0.000000427 0.000001104 6 7 -0.000000286 -0.000000056 -0.000000164 7 7 -0.000000136 -0.000000007 0.000000753 8 7 -0.000000135 -0.000000715 0.000001329 9 7 -0.000000313 0.000001149 0.000000190 10 6 -0.000000011 -0.000000209 0.000000121 11 6 0.000000151 -0.000000104 -0.000000333 12 6 0.000000051 -0.000000539 0.000000270 13 6 -0.000000056 -0.000000049 -0.000000271 14 6 0.000000203 0.000000238 -0.000000821 15 6 0.000000336 -0.000000268 -0.000000654 16 6 0.000000178 -0.000000437 -0.000000135 17 6 0.000000033 0.000000310 0.000000194 18 6 0.000000008 0.000000002 -0.000000591 19 6 0.000000065 -0.000000490 -0.000000099 20 6 -0.000000012 0.000000317 0.000000003 21 6 -0.000000207 -0.000000534 0.000000857 22 6 0.000000185 -0.000000760 -0.000000338 23 6 0.000000132 -0.000000058 -0.000000134 24 6 0.000000073 0.000000163 -0.000000307 25 6 -0.000000519 0.000000125 0.000001568 26 6 0.000000272 0.000000031 -0.000000337 27 6 -0.000000003 0.000000626 -0.000000305 28 6 -0.000000005 0.000000292 -0.000000316 29 6 0.000000049 0.000000810 0.000000087 30 6 -0.000000118 0.000000688 -0.000000070 31 6 0.000000033 0.000000999 -0.000000026 32 1 0.000000270 -0.000000437 -0.000000605 33 1 -0.000000051 -0.000000358 0.000000386 34 1 0.000000005 -0.000000737 0.000000187 35 1 0.000000074 0.000000534 -0.000000640 36 1 0.000000185 0.000000308 -0.000000800 37 1 0.000000226 0.000000177 -0.000001119 38 1 -0.000000130 0.000000415 0.000000439 39 1 -0.000000069 0.000000614 0.000000155 40 1 0.000000120 -0.000000799 -0.000000230 41 1 -0.000000091 0.000000609 0.000000070 42 1 -0.000000087 -0.000000966 0.000000840 43 1 0.000000336 -0.000000827 -0.000000417 44 1 -0.000000373 0.000000134 0.000001608 45 1 0.000000120 -0.000000355 -0.000000343 46 1 -0.000000040 0.000000672 -0.000000075 47 1 0.000000032 0.000000150 -0.000000258 48 1 -0.000000142 0.000001162 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001608 RMS 0.000000474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000064 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -1.96D-11 DEPred=-1.64D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.23084643D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 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 0.000251 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.864532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801161 2.573663 2 9 0 -3.571810 -1.088433 1.762075 3 9 0 -7.055758 -1.114343 -1.388146 4 8 0 -0.881493 0.248938 -1.298832 5 7 0 -2.097692 2.061156 0.693431 6 7 0 1.545449 -1.031314 0.247031 7 7 0 -1.780917 2.763220 -0.430092 8 7 0 -3.429263 3.811262 0.714028 9 7 0 8.644188 1.043182 -1.642077 10 6 0 -1.567085 -0.226788 -0.158141 11 6 0 -0.895876 -1.588494 0.252273 12 6 0 -1.417772 0.807711 0.993750 13 6 0 -3.056457 -0.467854 -0.479199 14 6 0 -0.813848 -2.555120 -0.943457 15 6 0 0.473756 -1.417745 0.869462 16 6 0 -3.985249 -0.883651 0.479318 17 6 0 -3.549058 -0.283558 -1.777165 18 6 0 2.657253 -1.002424 1.071294 19 6 0 -5.327666 -1.107726 0.209040 20 6 0 -4.888880 -0.495664 -2.100924 21 6 0 -3.082333 2.703241 1.354400 22 6 0 2.414601 -1.387452 2.368533 23 6 0 -5.757332 -0.904309 -1.097019 24 6 0 3.950183 -0.573004 0.507601 25 6 0 -2.610163 3.797927 -0.369601 26 6 0 5.138487 -0.616794 1.258709 27 6 0 4.007941 -0.103745 -0.816663 28 6 0 6.344634 -0.202506 0.711603 29 6 0 5.210079 0.312399 -1.373799 30 6 0 6.390326 0.267284 -0.612926 31 6 0 7.633466 0.695277 -1.181392 32 1 0 -1.542249 -2.027672 1.017397 33 1 0 -0.355612 1.018405 1.134291 34 1 0 -1.835895 0.425653 1.924257 35 1 0 -0.157224 -2.147938 -1.712958 36 1 0 -1.803883 -2.721145 -1.375110 37 1 0 -0.415030 -3.519417 -0.617076 38 1 0 -1.049489 1.210155 -1.366280 39 1 0 -2.849502 0.027233 -2.543515 40 1 0 -6.008123 -1.427816 0.988359 41 1 0 -5.258938 -0.349805 -3.109118 42 1 0 -3.501919 2.336900 2.280671 43 1 0 3.102668 -1.446927 3.198615 44 1 0 -2.616091 4.564912 -1.131405 45 1 0 5.127371 -0.983327 2.279620 46 1 0 3.094391 -0.070014 -1.398059 47 1 0 7.254709 -0.241899 1.300139 48 1 0 5.242807 0.674005 -2.395830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456576 0.000000 3 F 8.782203 4.697070 0.000000 4 O 4.676225 4.289000 6.323612 0.000000 5 N 5.154892 3.637985 6.244932 2.955061 0.000000 6 N 2.575968 5.337130 8.755653 3.149410 4.799492 7 N 6.022563 4.779972 6.616443 2.808075 1.362184 8 N 7.241520 5.012558 6.467780 4.820051 2.199176 9 N 9.388879 12.859340 15.849533 9.564896 11.039876 10 C 3.913958 2.906645 5.694401 1.413340 2.498281 11 C 2.854686 3.112906 6.392178 2.404639 3.867677 12 C 3.742966 2.970785 6.415186 2.419867 1.457261 13 C 5.059764 2.382019 4.151933 2.432295 2.947911 14 C 3.923026 4.132484 6.421451 2.827297 5.063364 15 C 1.768805 4.155936 7.866539 3.052217 4.329675 16 C 5.260099 1.363208 3.601203 3.752050 3.504370 17 C 6.303255 3.629678 3.624705 2.761930 3.702430 18 C 2.554503 6.267839 10.020178 4.439159 5.669022 19 C 6.559981 2.344210 2.353158 4.886990 4.550734 20 C 7.441399 4.124174 2.363510 4.154147 4.704941 21 C 6.039664 3.844812 6.154967 4.231659 1.348581 22 C 1.725638 6.024477 10.191905 5.195342 5.921120 23 C 7.526506 3.603447 1.347138 5.014431 5.039113 24 C 4.000754 7.643281 11.181129 5.223398 6.599252 25 C 7.163520 5.417132 6.703070 4.055502 2.099770 26 C 4.730119 8.737568 12.488115 6.597777 7.736488 27 C 4.997736 8.066729 11.124448 4.925793 6.651762 28 C 6.107512 10.011204 13.594517 7.514157 8.740559 29 C 6.318624 9.429613 12.348545 6.092364 7.793273 30 C 6.798877 10.330670 13.539093 7.304119 8.773311 31 C 8.227313 11.721938 14.801716 8.527458 10.003801 32 H 2.781432 2.357081 6.084373 3.314283 4.139081 33 H 3.353851 3.895742 7.470158 2.605517 2.077626 34 H 3.475210 2.309146 6.371073 3.366068 2.063575 35 H 4.395665 4.985760 6.983093 2.537928 5.222317 36 H 4.792826 3.953890 5.492193 3.110951 5.218773 37 H 3.807221 4.640614 7.104801 3.857834 5.974243 38 H 5.275999 4.629494 6.440422 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339113 3.896136 40 H 6.953446 2.578651 2.616024 5.858762 5.248941 41 H 8.398247 5.207735 2.602850 4.774689 5.501417 42 H 5.941745 3.465074 6.164501 4.902964 2.137105 43 H 2.458085 6.836726 11.150902 6.243119 6.754728 44 H 8.099243 6.422300 7.213216 4.654513 3.141266 45 H 4.460954 8.715197 12.723927 7.101426 7.999151 46 H 4.925316 7.447272 10.203737 3.989891 5.989486 47 H 6.807331 10.869384 14.586895 8.555312 9.650885 48 H 7.140771 9.904132 12.468694 6.236276 8.083975 6 7 8 9 10 6 N 0.000000 7 N 5.091335 0.000000 8 N 6.958188 2.263724 0.000000 9 N 7.633109 10.635330 12.608795 0.000000 10 C 3.240261 3.009956 4.531471 10.396393 0.000000 11 C 2.504106 4.492921 5.982360 10.076066 1.572642 12 C 3.566550 2.446062 3.625694 10.404137 1.555421 13 C 4.692806 3.474083 4.457982 11.854982 1.542537 14 C 3.050496 5.429872 7.079440 10.143485 2.570061 15 C 1.298182 4.924719 6.526885 8.894940 2.576699 16 C 5.537543 4.357268 4.733542 12.950509 2.585603 17 C 5.532676 3.771444 4.794574 12.265958 2.559820 18 C 1.384325 6.010956 7.768198 6.884059 4.467455 19 C 6.873645 5.288870 5.296734 14.257130 3.879800 20 C 6.870254 4.803274 5.348275 13.628004 3.857593 21 C 6.048928 2.209455 1.325951 12.216626 3.628888 22 C 2.320137 6.531673 7.994671 7.797482 4.856444 23 C 7.426521 5.450453 5.562050 14.542819 4.347263 24 C 2.461847 6.697400 8.586072 5.409885 5.568063 25 C 6.400852 1.327376 1.358438 11.656253 4.163059 26 C 3.755695 7.883825 9.659746 4.843555 6.864711 27 C 2.838255 6.471460 8.542968 4.846807 5.615132 28 C 4.892333 8.724882 10.565955 3.518451 7.959418 29 C 4.226366 7.468007 9.551926 3.521239 6.906410 30 C 5.089078 8.545895 10.523541 2.596356 7.985695 31 C 6.487331 9.668063 11.648432 1.163970 9.303085 32 H 3.334677 5.010473 6.143778 10.966606 2.150742 33 H 2.933020 2.742839 4.174207 9.418345 2.165306 34 H 4.045903 3.318163 3.932661 11.087481 2.198708 35 H 2.826217 5.329315 7.218626 9.362325 2.845344 36 H 4.087162 5.565236 7.048312 11.108718 2.785481 37 H 3.283416 6.432118 8.037182 10.194968 3.518417 38 H 3.789545 1.955363 4.093503 9.699036 1.947386 39 H 5.312557 3.618571 5.026588 11.573662 2.720135 40 H 7.600213 6.119319 5.845828 15.090237 4.741282 41 H 7.617603 5.381890 5.939582 14.049539 4.727915 42 H 6.399725 3.239110 2.152531 12.829247 4.032850 43 H 3.362963 7.398801 8.745734 7.767972 5.879043 44 H 7.108884 2.106050 2.152872 11.809202 5.000804 45 H 4.118724 8.312858 9.932530 5.643975 7.164550 46 H 2.455532 5.721259 7.879294 5.665598 4.826109 47 H 5.858999 9.678170 11.441980 3.498389 8.941524 48 H 4.854202 7.586939 9.732338 3.503402 7.224494 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176882 3.117256 1.397962 3.856927 4.507793 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459645 5.944432 4.303328 2.231790 19 C 4.458000 4.424019 2.457947 4.878294 5.847116 20 C 4.761920 4.829532 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091409 5.112153 2.804804 5.214096 6.554168 24 C 4.957893 5.563960 7.076569 5.360069 3.595842 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194405 6.714458 8.378520 6.636032 4.748974 27 C 5.233978 5.791952 7.081820 5.410634 4.130384 28 C 7.386267 7.832949 9.479922 7.714783 5.997410 29 C 6.598499 7.055426 8.351330 6.685473 5.518911 30 C 7.568436 7.989985 9.476286 7.744374 6.327922 31 C 8.945429 9.309608 10.775918 9.054215 7.741597 32 H 1.093659 2.838213 2.639254 2.157248 2.111438 33 H 2.804597 1.091938 3.479493 4.158977 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756848 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762344 3.796261 3.771561 39 H 3.774077 3.895028 2.132919 3.656860 4.977994 40 H 5.167466 5.105774 3.433306 5.655371 6.482977 41 H 5.645317 5.738286 3.432396 5.414087 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647553 43 H 4.968837 5.511733 7.240146 5.807232 3.512405 44 H 6.537439 4.479823 5.093920 7.346989 7.024443 45 H 6.384033 6.906532 8.651695 6.939513 4.881946 46 H 4.577292 5.181773 6.231814 4.653680 3.718300 47 H 8.327268 8.741138 10.466004 8.688287 6.895609 48 H 7.057959 7.474654 8.593899 7.015676 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800898 4.352643 6.837759 4.569118 5.043398 22 C 6.691864 7.346470 1.374757 8.042659 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844906 1.474388 9.298040 9.216258 25 C 4.952645 4.418289 7.270848 5.637826 5.159937 26 C 9.160853 9.208747 2.518006 10.530108 10.575911 27 C 8.135042 7.619917 2.489249 9.445295 8.997574 28 C 10.354922 10.202239 3.790254 11.718130 11.583958 29 C 9.456143 8.788649 3.771493 10.750172 10.157295 30 C 10.496200 10.022486 4.287725 11.826987 11.402487 31 C 11.842530 11.241082 5.720094 13.159600 12.612416 32 H 2.750739 3.857304 4.323177 3.978583 4.823994 33 H 4.149828 4.513289 3.628371 5.486150 5.771441 34 H 2.902042 4.139859 4.791172 4.181589 5.135331 35 H 4.588929 3.870991 4.121353 5.613340 5.026837 36 H 3.402007 3.024751 5.370348 4.186849 3.872567 37 H 4.571193 4.651744 4.315643 5.534683 5.600019 38 H 4.050796 2.940723 4.957541 5.114392 4.265026 39 H 3.355168 1.083172 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109788 4.414800 5.398653 43 H 7.612518 8.387925 2.218439 8.951154 9.636123 44 H 5.844301 4.979467 7.978425 6.428705 5.631604 45 H 9.289289 9.603521 2.749891 10.658827 10.943138 46 H 7.369386 6.657682 2.675478 8.636588 8.025447 47 H 11.288147 11.233562 4.665551 12.659239 12.613421 48 H 9.790291 8.865471 4.638583 11.031538 10.203244 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116590 8.889543 0.000000 24 C 7.804302 2.546450 9.844817 0.000000 25 C 2.096057 7.722292 5.704808 7.931750 0.000000 26 C 8.866435 3.040588 11.151277 1.406466 9.065469 27 C 7.928724 3.785777 9.802043 1.406135 7.695597 28 C 9.885558 4.426587 12.256477 2.431518 9.867160 29 C 9.051148 4.970839 11.038165 2.431243 8.620528 30 C 9.976749 5.237713 12.213622 2.813532 9.671269 31 C 11.193325 6.646524 13.486262 4.245917 10.733937 32 H 4.986680 4.229907 4.847642 5.704626 6.082911 33 H 3.212807 3.871122 6.152573 4.633054 3.882066 34 H 2.658148 4.642354 5.125873 6.040110 4.151326 35 H 6.441963 4.883769 5.769506 4.927687 6.570755 36 H 6.205532 5.795620 4.359815 6.424048 6.645257 37 H 7.051432 4.633136 5.967355 5.385289 7.643519 38 H 3.709968 5.718069 5.167905 5.629192 3.182081 39 H 4.733811 7.337598 3.378697 7.476986 4.359050 40 H 5.075418 8.535151 2.164662 10.006483 6.379543 41 H 5.829382 9.484966 2.145790 9.896383 5.632463 42 H 1.080850 6.991690 5.196260 8.194214 3.154959 43 H 7.673283 1.079819 9.861365 2.953571 8.536809 44 H 3.140449 8.543306 6.307214 8.497086 1.081039 45 H 9.046881 2.744147 11.396697 2.166607 9.473553 46 H 7.308823 4.047836 8.896048 2.148702 6.968546 47 H 10.748546 5.087279 13.247580 3.414329 10.789992 48 H 9.353608 5.911642 11.188434 3.414062 8.691009 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733627 4.909790 6.823678 6.145395 7.008896 34 H 7.083196 6.476367 8.293743 7.780473 8.610058 35 H 6.262568 4.725534 7.206758 5.914071 7.064968 36 H 7.717629 6.398432 8.780446 7.641862 8.755380 37 H 6.541050 5.591898 7.645937 6.848161 7.787939 38 H 6.965583 5.254142 7.809370 6.323623 7.537067 39 H 8.870155 7.072744 9.756060 8.149013 9.442416 40 H 11.179345 10.263177 12.416464 11.595525 12.615824 41 H 11.280764 9.549395 12.217303 10.632505 11.929674 42 H 9.188326 8.482230 10.289080 9.661918 10.512503 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627887 8.110069 10.315985 8.910194 9.992696 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324192 3.271140 0.000000 34 H 9.969281 2.632001 1.779506 0.000000 35 H 8.310313 3.063919 4.262853 4.761370 0.000000 36 H 10.038577 2.504685 4.730625 4.559516 1.776004 37 H 9.102769 2.483430 4.864427 4.903143 1.774367 38 H 8.700172 4.050711 2.602131 3.472969 3.491863 39 H 10.592181 4.314122 4.552820 4.598601 3.559432 40 H 13.975275 4.506074 6.160858 4.660337 6.484498 41 H 13.077554 5.801478 6.627302 6.136239 5.586594 42 H 11.776146 4.948299 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722182 5.433227 5.936486 44 H 10.955821 7.016598 4.777118 5.203772 7.172627 45 H 4.590951 6.867874 5.948262 7.113269 6.724876 46 H 4.608234 5.582587 4.415877 5.965835 3.871683 47 H 2.679506 8.980835 7.715754 9.136424 8.224871 48 H 2.681522 8.061400 6.627417 8.296557 6.131070 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830393 0.000000 39 H 3.164186 4.713444 2.454636 0.000000 40 H 4.993428 6.183438 6.090260 4.956631 0.000000 41 H 4.535135 6.302394 4.815644 2.503487 4.302640 42 H 6.467757 7.226498 4.536984 5.388226 4.703639 43 H 6.827653 5.588284 6.718539 8.400806 9.375080 44 H 7.335237 8.394378 3.709960 4.758052 7.205003 45 H 8.026167 6.748394 7.500504 9.376267 11.218920 46 H 5.569749 4.982404 4.337232 6.054039 9.507596 47 H 9.765332 8.558198 8.841830 10.813936 13.319397 48 H 7.888267 7.263600 6.398470 8.119458 11.935402 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531270 7.666847 0.000000 44 H 5.920340 4.170250 9.359246 0.000000 45 H 11.718160 9.246003 2.271321 10.118264 0.000000 46 H 8.531360 7.927017 4.798476 7.359568 4.300288 47 H 13.268179 11.104805 4.721837 11.245023 2.456555 48 H 10.575615 10.055104 6.354240 8.860035 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565611745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1630 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000355 -0.000000890 -0.000000536 2 9 0.000000200 -0.000000848 -0.000000266 3 9 0.000000179 -0.000000074 -0.000000091 4 8 -0.000000010 0.000000442 0.000000140 5 7 -0.000000006 -0.000000413 0.000000440 6 7 0.000000470 0.000000135 -0.000000508 7 7 -0.000000305 0.000000052 0.000001158 8 7 -0.000000374 -0.000000300 0.000001380 9 7 0.000000071 0.000001264 0.000000021 10 6 0.000000067 0.000000069 -0.000000120 11 6 0.000000108 -0.000000180 -0.000000554 12 6 -0.000000098 -0.000000370 0.000000418 13 6 0.000000092 -0.000000113 0.000000266 14 6 0.000000115 0.000000243 -0.000000724 15 6 -0.000000125 -0.000000217 -0.000000231 16 6 -0.000000064 -0.000000511 -0.000000086 17 6 -0.000000134 0.000000306 -0.000000158 18 6 0.000000264 -0.000000298 -0.000000175 19 6 0.000000119 -0.000000463 -0.000000254 20 6 -0.000000069 0.000000299 0.000000022 21 6 -0.000000203 -0.000000740 0.000001164 22 6 0.000000153 -0.000000385 -0.000000682 23 6 -0.000000090 -0.000000119 -0.000000025 24 6 -0.000000008 0.000000110 -0.000000266 25 6 -0.000000162 -0.000000275 0.000001195 26 6 -0.000000146 -0.000000063 -0.000000332 27 6 -0.000000017 0.000000515 0.000000099 28 6 0.000000084 0.000000216 -0.000000120 29 6 -0.000000227 0.000000885 -0.000000135 30 6 -0.000000012 0.000000686 -0.000000075 31 6 -0.000000240 0.000000938 0.000000093 32 1 0.000000080 -0.000000459 -0.000000571 33 1 -0.000000069 -0.000000436 0.000000358 34 1 0.000000022 -0.000000803 0.000000265 35 1 0.000000144 0.000000563 -0.000000697 36 1 0.000000129 0.000000307 -0.000000811 37 1 0.000000263 0.000000157 -0.000001091 38 1 -0.000000153 0.000000317 0.000000486 39 1 -0.000000093 0.000000608 0.000000087 40 1 0.000000152 -0.000000770 -0.000000286 41 1 -0.000000055 0.000000611 0.000000079 42 1 -0.000000151 -0.000001079 0.000000971 43 1 0.000000070 -0.000000788 -0.000000641 44 1 -0.000000404 0.000000176 0.000001604 45 1 0.000000158 -0.000000336 -0.000000531 46 1 -0.000000039 0.000000707 -0.000000099 47 1 0.000000070 0.000000128 -0.000000272 48 1 -0.000000110 0.000001195 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001604 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000064 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -2.05D-11 DEPred=-1.86D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.69481540D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.301543D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801145 2.573669 2 9 0 -3.571805 -1.088428 1.762077 3 9 0 -7.055756 -1.114361 -1.388141 4 8 0 -0.881493 0.248941 -1.298834 5 7 0 -2.097697 2.061161 0.693423 6 7 0 1.545451 -1.031311 0.247033 7 7 0 -1.780923 2.763222 -0.430102 8 7 0 -3.429272 3.811264 0.714015 9 7 0 8.644192 1.043176 -1.642076 10 6 0 -1.567085 -0.226784 -0.158142 11 6 0 -0.895875 -1.588488 0.252276 12 6 0 -1.417775 0.807718 0.993747 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813845 -2.555117 -0.943450 15 6 0 0.473756 -1.417736 0.869466 16 6 0 -3.985247 -0.883651 0.479320 17 6 0 -3.549059 -0.283565 -1.777166 18 6 0 2.657255 -1.002420 1.071297 19 6 0 -5.327663 -1.107732 0.209044 20 6 0 -4.888880 -0.495678 -2.100923 21 6 0 -3.082339 2.703246 1.354390 22 6 0 2.414601 -1.387437 2.368539 23 6 0 -5.757330 -0.904321 -1.097017 24 6 0 3.950185 -0.573005 0.507603 25 6 0 -2.610172 3.797926 -0.369614 26 6 0 5.138497 -0.616842 1.258695 27 6 0 4.007935 -0.103705 -0.816646 28 6 0 6.344644 -0.202554 0.711589 29 6 0 5.210074 0.312439 -1.373783 30 6 0 6.390329 0.267280 -0.612924 31 6 0 7.633470 0.695271 -1.181390 32 1 0 -1.542249 -2.027664 1.017401 33 1 0 -0.355615 1.018414 1.134287 34 1 0 -1.835897 0.425661 1.924255 35 1 0 -0.157221 -2.147938 -1.712953 36 1 0 -1.803880 -2.721145 -1.375104 37 1 0 -0.415027 -3.519413 -0.617066 38 1 0 -1.049492 1.210157 -1.366285 39 1 0 -2.849505 0.027225 -2.543518 40 1 0 -6.008119 -1.427821 0.988364 41 1 0 -5.258939 -0.349824 -3.109118 42 1 0 -3.501924 2.336907 2.280663 43 1 0 3.102666 -1.446903 3.198623 44 1 0 -2.616102 4.564908 -1.131421 45 1 0 5.127387 -0.983413 2.279592 46 1 0 3.094379 -0.069940 -1.398031 47 1 0 7.254726 -0.241984 1.300113 48 1 0 5.242797 0.674078 -2.395801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782199 4.697069 0.000000 4 O 4.676225 4.288999 6.323614 0.000000 5 N 5.154891 3.637984 6.244933 2.955060 0.000000 6 N 2.575969 5.337128 8.755653 3.149413 4.799497 7 N 6.022562 4.779970 6.616445 2.808074 1.362183 8 N 7.241519 5.012557 6.467784 4.820050 2.199176 9 N 9.388878 12.859338 15.849536 9.564899 11.039883 10 C 3.913958 2.906643 5.694401 1.413340 2.498280 11 C 2.854687 3.112903 6.392174 2.404640 3.867677 12 C 3.742964 2.970783 6.415186 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432296 2.947910 14 C 3.923027 4.132482 6.421447 2.827299 5.063364 15 C 1.768805 4.155932 7.866536 3.052218 4.329675 16 C 5.260095 1.363208 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624705 2.761933 3.702432 18 C 2.554503 6.267836 10.020177 4.439162 5.669028 19 C 6.559976 2.344210 2.353157 4.886991 4.550734 20 C 7.441397 4.124174 2.363510 4.154149 4.704944 21 C 6.039662 3.844812 6.154969 4.231659 1.348581 22 C 1.725638 6.024472 10.191902 5.195343 5.921121 23 C 7.526502 3.603447 1.347137 5.014433 5.039114 24 C 4.000753 7.643279 11.181129 5.223401 6.599261 25 C 7.163519 5.417131 6.703073 4.055500 2.099770 26 C 4.730118 8.737571 12.488117 6.597788 7.736519 27 C 4.997735 8.066720 11.124446 4.925787 6.651744 28 C 6.107511 10.011207 13.594520 7.514167 8.740587 29 C 6.318622 9.429605 12.348544 6.092359 7.793259 30 C 6.798875 10.330667 13.539094 7.304122 8.773319 31 C 8.227312 11.721936 14.801718 8.527461 10.003809 32 H 2.781434 2.357076 6.084367 3.314283 4.139079 33 H 3.353850 3.895739 7.470158 2.605516 2.077627 34 H 3.475208 2.309144 6.371072 3.366068 2.063576 35 H 4.395667 4.985758 6.983091 2.537930 5.222317 36 H 4.792827 3.953889 5.492188 3.110953 5.218772 37 H 3.807222 4.640610 7.104796 3.857835 5.974242 38 H 5.275999 4.629493 6.440424 0.978115 2.462790 39 H 6.519097 4.506057 4.508953 2.339118 3.896139 40 H 6.953440 2.578651 2.616023 5.858762 5.248941 41 H 8.398245 5.207735 2.602850 4.774692 5.501420 42 H 5.941742 3.465073 6.164503 4.902964 2.137105 43 H 2.458085 6.836719 11.150898 6.243118 6.754725 44 H 8.099242 6.422298 7.213219 4.654511 3.141266 45 H 4.460954 8.715205 12.723930 7.101441 7.999200 46 H 4.925314 7.447256 10.203732 3.989873 5.989443 47 H 6.807331 10.869391 14.586900 8.555326 9.650926 48 H 7.140769 9.904120 12.468692 6.236265 8.083944 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635340 12.608806 0.000000 10 C 3.240264 3.009954 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566555 2.446062 3.625694 10.404142 1.555421 13 C 4.692808 3.474082 4.457982 11.854984 1.542537 14 C 3.050494 5.429871 7.079439 10.143483 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733542 12.950510 2.585603 17 C 5.532679 3.771445 4.794576 12.265963 2.559821 18 C 1.384324 6.010963 7.768205 6.884059 4.467458 19 C 6.873644 5.288871 5.296736 14.257131 3.879799 20 C 6.870256 4.803277 5.348278 13.628010 3.857593 21 C 6.048934 2.209455 1.325951 12.216635 3.628888 22 C 2.320136 6.531675 7.994672 7.797481 4.856444 23 C 7.426521 5.450456 5.562053 14.542822 4.347264 24 C 2.461847 6.697410 8.586082 5.409885 5.568066 25 C 6.400859 1.327376 1.358438 11.656265 4.163057 26 C 3.755692 7.883859 9.659785 4.843555 6.864721 27 C 2.838256 6.471442 8.542947 4.846807 5.615125 28 C 4.892332 8.724914 10.565991 3.518451 7.959427 29 C 4.226366 7.467992 9.551909 3.521239 6.906405 30 C 5.089077 8.545905 10.523552 2.596356 7.985697 31 C 6.487330 9.668074 11.648443 1.163970 9.303087 32 H 3.334678 5.010471 6.143776 10.966606 2.150741 33 H 2.933027 2.742840 4.174207 9.418350 2.165306 34 H 4.045906 3.318163 3.932662 11.087484 2.198709 35 H 2.826215 5.329315 7.218626 9.362324 2.845344 36 H 4.087161 5.565235 7.048311 11.108717 2.785481 37 H 3.283412 6.432117 8.037181 10.194965 3.518417 38 H 3.789552 1.955362 4.093501 9.699044 1.947386 39 H 5.312562 3.618574 5.026590 11.573669 2.720137 40 H 7.600211 6.119319 5.845830 15.090237 4.741281 41 H 7.617605 5.381894 5.939586 14.049545 4.727916 42 H 6.399729 3.239110 2.152532 12.829254 4.032850 43 H 3.362962 7.398799 8.745731 7.767970 5.879041 44 H 7.108891 2.106050 2.152872 11.809216 5.000803 45 H 4.118721 8.312909 9.932591 5.643975 7.164565 46 H 2.455534 5.721212 7.879245 5.665598 4.826093 47 H 5.858997 9.678216 11.442034 3.498389 8.941537 48 H 4.854204 7.586906 9.732300 3.503402 7.224484 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176879 3.117255 1.397962 3.856924 4.507790 17 C 3.586201 3.662135 1.400478 3.651907 4.947125 18 C 3.693102 4.459650 5.944434 4.303326 2.231790 19 C 4.457997 4.424018 2.457947 4.878291 5.847113 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934240 4.625566 6.236001 4.770284 2.452552 23 C 5.091407 5.112154 2.804804 5.214092 6.554166 24 C 4.957893 5.563967 7.076571 5.360066 3.595841 25 C 5.686741 3.495985 4.290462 6.627009 6.184583 26 C 6.194403 6.714482 8.378528 6.636018 4.748972 27 C 5.233979 5.791938 7.081815 5.410644 4.130384 28 C 7.386265 7.832969 9.479929 7.714770 5.997409 29 C 6.598500 7.055414 8.351327 6.685482 5.518911 30 C 7.568435 7.989990 9.476289 7.744371 6.327921 31 C 8.945428 9.309613 10.775920 9.054213 7.741596 32 H 1.093659 2.838212 2.639250 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796263 3.771563 39 H 3.774078 3.895031 2.132920 3.656859 4.977996 40 H 5.167463 5.105773 3.433306 5.655368 6.482973 41 H 5.645316 5.738288 3.432396 5.414084 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968837 5.511731 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093918 7.346988 7.024444 45 H 6.384028 6.906569 8.651706 6.939488 4.881943 46 H 4.577295 5.181739 6.231803 4.653705 3.718301 47 H 8.327265 8.741167 10.466014 8.688268 6.895608 48 H 7.057961 7.474631 8.593892 7.015692 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866500 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800898 4.352645 6.837765 4.569120 5.043401 22 C 6.691861 7.346471 1.374756 8.042655 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844910 1.474387 9.298040 9.216261 25 C 4.952645 4.418290 7.270855 5.637827 5.159940 26 C 9.160858 9.208754 2.518005 10.530111 10.575916 27 C 8.135036 7.619916 2.489248 9.445290 8.997574 28 C 10.354926 10.202246 3.790253 11.718134 11.583964 29 C 9.456138 8.788649 3.771492 10.750169 10.157296 30 C 10.496200 10.022490 4.287724 11.826987 11.402491 31 C 11.842531 11.241086 5.720094 13.159601 12.612420 32 H 2.750734 3.857301 4.323177 3.978578 4.823989 33 H 4.149827 4.513291 3.628377 5.486149 5.771443 34 H 2.902041 4.139860 4.791176 4.181587 5.135331 35 H 4.588928 3.870991 4.121351 5.613338 5.026836 36 H 3.402005 3.024748 5.370346 4.186846 3.872564 37 H 4.571190 4.651742 4.315639 5.534678 5.600016 38 H 4.050796 2.940725 4.957547 5.114393 4.265028 39 H 3.355168 1.083173 6.667193 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721617 4.830638 7.109793 4.414801 5.398655 43 H 7.612514 8.387924 2.218438 8.951149 9.636121 44 H 5.844301 4.979467 7.978434 6.428706 5.631606 45 H 9.289297 9.603530 2.749889 10.658832 10.943145 46 H 7.369375 6.657676 2.675477 8.636579 8.025443 47 H 11.288155 11.233573 4.665551 12.659245 12.613429 48 H 9.790283 8.865468 4.638582 11.031532 10.203243 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116593 8.889541 0.000000 24 C 7.804311 2.546449 9.844818 0.000000 25 C 2.096058 7.722293 5.704810 7.931761 0.000000 26 C 8.866469 3.040589 11.151281 1.406465 9.065508 27 C 7.928705 3.785774 9.802041 1.406135 7.695577 28 C 9.885590 4.426587 12.256481 2.431518 9.867197 29 C 9.051132 4.970837 11.038164 2.431243 8.620512 30 C 9.976757 5.237712 12.213624 2.813531 9.671281 31 C 11.193333 6.646523 13.486265 4.245917 10.733948 32 H 4.986678 4.229908 4.847636 5.704626 6.082909 33 H 3.212807 3.871123 6.152573 4.633062 3.882066 34 H 2.658149 4.642354 5.125873 6.040115 4.151326 35 H 6.441963 4.883769 5.769504 4.927684 6.570755 36 H 6.205532 5.795620 4.359811 6.424045 6.645255 37 H 7.051432 4.633136 5.967350 5.385284 7.643518 38 H 3.709967 5.718071 5.167907 5.629200 3.182079 39 H 4.733814 7.337600 3.378697 7.476992 4.359052 40 H 5.075419 8.535146 2.164661 10.006481 6.379544 41 H 5.829385 9.484966 2.145790 9.896386 5.632467 42 H 1.080850 6.991690 5.196262 8.194221 3.154959 43 H 7.673279 1.079819 9.861361 2.953569 8.536807 44 H 3.140449 8.543307 6.307216 8.497098 1.081039 45 H 9.046936 2.744150 11.396702 2.166607 9.473612 46 H 7.308778 4.047832 8.896042 2.148702 6.968496 47 H 10.748592 5.087280 13.247586 3.414328 10.790046 48 H 9.353574 5.911639 11.188431 3.414062 8.690971 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101088 7.535762 8.417274 33 H 5.733655 4.909772 6.823702 6.145381 7.008902 34 H 7.083217 6.476353 8.293761 7.780461 8.610061 35 H 6.262554 4.725546 7.206746 5.914081 7.064966 36 H 7.717615 6.398442 8.780435 7.641870 8.755378 37 H 6.541026 5.591913 7.645916 6.848173 7.787934 38 H 6.965605 5.254133 7.809390 6.323616 7.537075 39 H 8.870165 7.072745 9.756070 8.149015 9.442423 40 H 11.179347 10.263171 12.416467 11.595520 12.615823 41 H 11.280770 9.549396 12.217309 10.632508 11.929679 42 H 9.188358 8.482211 10.289109 9.661902 10.512510 43 H 2.932052 4.329674 4.271319 5.333230 5.317428 44 H 9.627928 8.110049 10.316024 8.910177 9.992709 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411409 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969285 2.631999 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776005 37 H 9.102765 2.483430 4.864426 4.903142 1.774367 38 H 8.700180 4.050710 2.602132 3.472969 3.491866 39 H 10.592188 4.314120 4.552823 4.598603 3.559433 40 H 13.975274 4.506068 6.160857 4.660335 6.484495 41 H 13.077560 5.801474 6.627304 6.136240 5.586593 42 H 11.776153 4.948297 3.598870 2.560377 6.873851 43 H 6.655945 5.164324 4.722179 5.433223 5.936488 44 H 10.955834 7.016595 4.777118 5.203772 7.172627 45 H 4.590951 6.867869 5.948306 7.113303 6.724851 46 H 4.608234 5.582590 4.415837 5.965805 3.871712 47 H 2.679506 8.980832 7.715789 9.136451 8.224853 48 H 2.681522 8.061402 6.627391 8.296536 6.131089 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830395 0.000000 39 H 3.164184 4.713443 2.454639 0.000000 40 H 4.993425 6.183433 6.090261 4.956631 0.000000 41 H 4.535131 6.302390 4.815647 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388228 4.703639 43 H 6.827654 5.588286 6.718539 8.400808 9.375073 44 H 7.335235 8.394376 3.709957 4.758053 7.205003 45 H 8.026143 6.748354 7.500534 9.376278 11.218924 46 H 5.569771 4.982439 4.337203 6.054035 9.507586 47 H 9.765315 8.558168 8.841857 10.813948 13.319402 48 H 7.888283 7.263624 6.398452 8.119458 11.935395 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920344 4.170250 9.359245 0.000000 45 H 11.718166 9.246055 2.271329 10.118325 0.000000 46 H 8.531359 7.926974 4.798471 7.359518 4.300287 47 H 13.268187 11.104850 4.721840 11.245080 2.456556 48 H 10.575616 10.055071 6.354235 8.859995 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565385532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1643 1445. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1643 1445. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000096 -0.000000650 -0.000000577 2 9 0.000000063 -0.000000865 -0.000000134 3 9 -0.000000070 -0.000000101 -0.000000139 4 8 -0.000000136 0.000000269 0.000000165 5 7 -0.000000256 -0.000000379 0.000001040 6 7 -0.000000283 -0.000000009 -0.000000248 7 7 -0.000000199 -0.000000052 0.000000905 8 7 -0.000000192 -0.000000659 0.000001382 9 7 -0.000000326 0.000001140 0.000000197 10 6 -0.000000045 -0.000000184 0.000000098 11 6 0.000000131 -0.000000141 -0.000000385 12 6 0.000000003 -0.000000463 0.000000283 13 6 -0.000000051 -0.000000056 -0.000000297 14 6 0.000000200 0.000000255 -0.000000819 15 6 0.000000379 -0.000000318 -0.000000661 16 6 0.000000200 -0.000000408 -0.000000247 17 6 0.000000041 0.000000300 0.000000242 18 6 -0.000000084 -0.000000020 -0.000000537 19 6 0.000000049 -0.000000494 -0.000000101 20 6 0.000000023 0.000000319 0.000000026 21 6 -0.000000137 -0.000000652 0.000000875 22 6 0.000000181 -0.000000800 -0.000000317 23 6 0.000000116 -0.000000062 -0.000000161 24 6 0.000000119 0.000000169 -0.000000272 25 6 -0.000000436 0.000000111 0.000001432 26 6 0.000000291 0.000000024 -0.000000307 27 6 -0.000000032 0.000000630 -0.000000328 28 6 -0.000000002 0.000000303 -0.000000339 29 6 0.000000087 0.000000823 0.000000061 30 6 -0.000000062 0.000000691 -0.000000057 31 6 0.000000006 0.000000999 -0.000000017 32 1 0.000000267 -0.000000444 -0.000000595 33 1 -0.000000031 -0.000000373 0.000000390 34 1 0.000000028 -0.000000740 0.000000185 35 1 0.000000077 0.000000529 -0.000000641 36 1 0.000000191 0.000000313 -0.000000792 37 1 0.000000233 0.000000180 -0.000001117 38 1 -0.000000138 0.000000396 0.000000427 39 1 -0.000000085 0.000000615 0.000000163 40 1 0.000000107 -0.000000802 -0.000000224 41 1 -0.000000088 0.000000606 0.000000076 42 1 -0.000000085 -0.000000969 0.000000831 43 1 0.000000303 -0.000000826 -0.000000445 44 1 -0.000000383 0.000000171 0.000001588 45 1 0.000000115 -0.000000360 -0.000000374 46 1 -0.000000056 0.000000676 -0.000000073 47 1 0.000000021 0.000000142 -0.000000264 48 1 -0.000000148 0.000001168 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001588 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000063 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 1.46D-11 DEPred=-9.30D-12 R=-1.56D+00 Trust test=-1.56D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.92902481D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 0.00000 0.00000 0.00001 0.00001 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 -0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99644 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 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0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.078359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801161 2.573663 2 9 0 -3.571811 -1.088435 1.762075 3 9 0 -7.055758 -1.114343 -1.388148 4 8 0 -0.881493 0.248939 -1.298831 5 7 0 -2.097692 2.061156 0.693432 6 7 0 1.545449 -1.031314 0.247031 7 7 0 -1.780916 2.763220 -0.430090 8 7 0 -3.429263 3.811262 0.714030 9 7 0 8.644188 1.043181 -1.642079 10 6 0 -1.567085 -0.226788 -0.158140 11 6 0 -0.895876 -1.588494 0.252273 12 6 0 -1.417772 0.807710 0.993751 13 6 0 -3.056457 -0.467854 -0.479199 14 6 0 -0.813848 -2.555120 -0.943457 15 6 0 0.473756 -1.417745 0.869462 16 6 0 -3.985250 -0.883652 0.479317 17 6 0 -3.549058 -0.283557 -1.777165 18 6 0 2.657253 -1.002424 1.071294 19 6 0 -5.327666 -1.107727 0.209039 20 6 0 -4.888879 -0.495663 -2.100925 21 6 0 -3.082333 2.703241 1.354401 22 6 0 2.414601 -1.387452 2.368533 23 6 0 -5.757332 -0.904309 -1.097021 24 6 0 3.950183 -0.573004 0.507601 25 6 0 -2.610163 3.797927 -0.369598 26 6 0 5.138486 -0.616790 1.258710 27 6 0 4.007941 -0.103750 -0.816665 28 6 0 6.344633 -0.202501 0.711603 29 6 0 5.210079 0.312395 -1.373801 30 6 0 6.390325 0.267284 -0.612927 31 6 0 7.633466 0.695276 -1.181393 32 1 0 -1.542249 -2.027673 1.017397 33 1 0 -0.355612 1.018404 1.134292 34 1 0 -1.835896 0.425652 1.924258 35 1 0 -0.157225 -2.147937 -1.712959 36 1 0 -1.803883 -2.721145 -1.375110 37 1 0 -0.415030 -3.519417 -0.617076 38 1 0 -1.049489 1.210155 -1.366279 39 1 0 -2.849502 0.027234 -2.543515 40 1 0 -6.008124 -1.427817 0.988357 41 1 0 -5.258937 -0.349803 -3.109119 42 1 0 -3.501919 2.336899 2.280672 43 1 0 3.102668 -1.446927 3.198615 44 1 0 -2.616090 4.564913 -1.131402 45 1 0 5.127370 -0.983319 2.279622 46 1 0 3.094392 -0.070022 -1.398062 47 1 0 7.254708 -0.241891 1.300141 48 1 0 5.242808 0.673997 -2.395833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456577 0.000000 3 F 8.782204 4.697070 0.000000 4 O 4.676224 4.289000 6.323611 0.000000 5 N 5.154891 3.637986 6.244932 2.955061 0.000000 6 N 2.575968 5.337131 8.755653 3.149409 4.799491 7 N 6.022561 4.779972 6.616443 2.808075 1.362184 8 N 7.241519 5.012559 6.467782 4.820051 2.199176 9 N 9.388879 12.859341 15.849532 9.564896 11.039876 10 C 3.913958 2.906645 5.694401 1.413340 2.498281 11 C 2.854686 3.112907 6.392178 2.404639 3.867677 12 C 3.742965 2.970786 6.415186 2.419867 1.457261 13 C 5.059764 2.382020 4.151933 2.432294 2.947911 14 C 3.923027 4.132484 6.421451 2.827297 5.063365 15 C 1.768805 4.155937 7.866539 3.052217 4.329675 16 C 5.260099 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761930 3.702430 18 C 2.554503 6.267840 10.020178 4.439158 5.669022 19 C 6.559982 2.344210 2.353157 4.886990 4.550735 20 C 7.441399 4.124174 2.363510 4.154146 4.704942 21 C 6.039663 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024478 10.191906 5.195341 5.921119 23 C 7.526506 3.603447 1.347137 5.014430 5.039113 24 C 4.000754 7.643282 11.181129 5.223397 6.599252 25 C 7.163519 5.417133 6.703071 4.055502 2.099770 26 C 4.730119 8.737568 12.488114 6.597776 7.736486 27 C 4.997736 8.066731 11.124447 4.925793 6.651764 28 C 6.107512 10.011205 13.594517 7.514156 8.740557 29 C 6.318624 9.429615 12.348544 6.092364 7.793276 30 C 6.798877 10.330671 13.539092 7.304118 8.773312 31 C 8.227313 11.721939 14.801715 8.527458 10.003802 32 H 2.781432 2.357082 6.084374 3.314283 4.139081 33 H 3.353849 3.895743 7.470158 2.605517 2.077626 34 H 3.475209 2.309147 6.371073 3.366068 2.063575 35 H 4.395666 4.985760 6.983092 2.537928 5.222317 36 H 4.792826 3.953890 5.492192 3.110952 5.218773 37 H 3.807222 4.640614 7.104801 3.857834 5.974243 38 H 5.275998 4.629495 6.440422 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339113 3.896136 40 H 6.953447 2.578651 2.616024 5.858761 5.248941 41 H 8.398247 5.207735 2.602850 4.774689 5.501417 42 H 5.941744 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836727 11.150903 6.243118 6.754727 44 H 8.099242 6.422300 7.213217 4.654513 3.141266 45 H 4.460954 8.715197 12.723927 7.101424 7.999147 46 H 4.925316 7.447274 10.203736 3.989892 5.989491 47 H 6.807331 10.869385 14.586895 8.555310 9.650881 48 H 7.140771 9.904134 12.468693 6.236277 8.083979 6 7 8 9 10 6 N 0.000000 7 N 5.091334 0.000000 8 N 6.958188 2.263724 0.000000 9 N 7.633109 10.635330 12.608795 0.000000 10 C 3.240261 3.009956 4.531472 10.396393 0.000000 11 C 2.504106 4.492921 5.982360 10.076066 1.572642 12 C 3.566550 2.446062 3.625694 10.404138 1.555421 13 C 4.692806 3.474083 4.457983 11.854982 1.542537 14 C 3.050496 5.429872 7.079440 10.143484 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950510 2.585603 17 C 5.532676 3.771444 4.794575 12.265957 2.559820 18 C 1.384325 6.010955 7.768197 6.884059 4.467455 19 C 6.873645 5.288871 5.296735 14.257130 3.879800 20 C 6.870254 4.803274 5.348276 13.628003 3.857593 21 C 6.048928 2.209455 1.325951 12.216627 3.628888 22 C 2.320137 6.531672 7.994670 7.797482 4.856443 23 C 7.426521 5.450454 5.562052 14.542818 4.347263 24 C 2.461847 6.697399 8.586071 5.409885 5.568063 25 C 6.400852 1.327376 1.358438 11.656253 4.163059 26 C 3.755695 7.883822 9.659743 4.843554 6.864710 27 C 2.838255 6.471463 8.542970 4.846807 5.615132 28 C 4.892333 8.724879 10.565952 3.518451 7.959417 29 C 4.226365 7.468009 9.551929 3.521239 6.906411 30 C 5.089078 8.545895 10.523541 2.596356 7.985695 31 C 6.487331 9.668063 11.648432 1.163970 9.303085 32 H 3.334677 5.010473 6.143778 10.966606 2.150742 33 H 2.933020 2.742839 4.174207 9.418346 2.165306 34 H 4.045903 3.318163 3.932661 11.087482 2.198709 35 H 2.826217 5.329315 7.218626 9.362325 2.845344 36 H 4.087162 5.565236 7.048313 11.108717 2.785481 37 H 3.283415 6.432118 8.037182 10.194967 3.518417 38 H 3.789545 1.955363 4.093503 9.699037 1.947386 39 H 5.312557 3.618571 5.026588 11.573661 2.720135 40 H 7.600213 6.119320 5.845830 15.090237 4.741282 41 H 7.617602 5.381890 5.939583 14.049537 4.727915 42 H 6.399725 3.239110 2.152531 12.829248 4.032850 43 H 3.362963 7.398800 8.745732 7.767972 5.879042 44 H 7.108884 2.106050 2.152872 11.809201 5.000805 45 H 4.118725 8.312853 9.932525 5.643974 7.164548 46 H 2.455532 5.721264 7.879300 5.665598 4.826111 47 H 5.858999 9.678166 11.441975 3.498389 8.941523 48 H 4.854202 7.586943 9.732343 3.503402 7.224495 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176882 3.117257 1.397962 3.856927 4.507793 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459645 5.944432 4.303328 2.231790 19 C 4.458001 4.424019 2.457947 4.878294 5.847116 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663141 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091409 5.112154 2.804804 5.214096 6.554169 24 C 4.957893 5.563961 7.076569 5.360069 3.595842 25 C 5.686742 3.495985 4.290464 6.627010 6.184582 26 C 6.194405 6.714457 8.378520 6.636033 4.748974 27 C 5.233978 5.791954 7.081820 5.410632 4.130384 28 C 7.386267 7.832948 9.479921 7.714783 5.997410 29 C 6.598499 7.055428 8.351330 6.685472 5.518910 30 C 7.568436 7.989985 9.476286 7.744373 6.327922 31 C 8.945428 9.309609 10.775918 9.054214 7.741596 32 H 1.093659 2.838213 2.639254 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796261 3.771561 39 H 3.774077 3.895028 2.132919 3.656860 4.977993 40 H 5.167467 5.105775 3.433306 5.655371 6.482978 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960046 6.446130 5.647553 43 H 4.968836 5.511733 7.240146 5.807232 3.512405 44 H 6.537439 4.479823 5.093921 7.346990 7.024443 45 H 6.384034 6.906529 8.651695 6.939515 4.881947 46 H 4.577292 5.181777 6.231815 4.653677 3.718300 47 H 8.327268 8.741136 10.466003 8.688288 6.895609 48 H 7.057959 7.474657 8.593900 7.015673 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866497 0.000000 19 C 1.387567 2.790647 8.032031 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800899 4.352643 6.837759 4.569120 5.043399 22 C 6.691864 7.346470 1.374757 8.042659 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844906 1.474388 9.298041 9.216258 25 C 4.952646 4.418290 7.270846 5.637827 5.159938 26 C 9.160853 9.208746 2.518006 10.530108 10.575910 27 C 8.135043 7.619916 2.489249 9.445296 8.997574 28 C 10.354922 10.202238 3.790254 11.718130 11.583957 29 C 9.456144 8.788649 3.771493 10.750173 10.157294 30 C 10.496200 10.022485 4.287725 11.826987 11.402486 31 C 11.842531 11.241081 5.720094 13.159600 12.612415 32 H 2.750740 3.857305 4.323177 3.978584 4.823994 33 H 4.149829 4.513289 3.628370 5.486151 5.771441 34 H 2.902043 4.139859 4.791173 4.181589 5.135331 35 H 4.588929 3.870990 4.121353 5.613339 5.026836 36 H 3.402006 3.024751 5.370348 4.186848 3.872567 37 H 4.571193 4.651744 4.315643 5.534683 5.600019 38 H 4.050796 2.940723 4.957540 5.114392 4.265025 39 H 3.355168 1.083172 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415448 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721618 4.830637 7.109787 4.414801 5.398654 43 H 7.612519 8.387924 2.218439 8.951154 9.636122 44 H 5.844302 4.979468 7.978424 6.428706 5.631605 45 H 9.289288 9.603520 2.749891 10.658827 10.943137 46 H 7.369387 6.657682 2.675478 8.636589 8.025447 47 H 11.288147 11.233561 4.665551 12.659238 12.613419 48 H 9.790292 8.865471 4.638583 11.031538 10.203243 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116591 8.889543 0.000000 24 C 7.804302 2.546450 9.844817 0.000000 25 C 2.096058 7.722290 5.704809 7.931749 0.000000 26 C 8.866432 3.040588 11.151277 1.406466 9.065466 27 C 7.928727 3.785777 9.802043 1.406135 7.695599 28 C 9.885555 4.426587 12.256476 2.431518 9.867157 29 C 9.051151 4.970839 11.038165 2.431243 8.620530 30 C 9.976749 5.237713 12.213621 2.813532 9.671269 31 C 11.193325 6.646524 13.486262 4.245917 10.733936 32 H 4.986680 4.229907 4.847642 5.704626 6.082912 33 H 3.212807 3.871121 6.152573 4.633054 3.882066 34 H 2.658149 4.642354 5.125874 6.040111 4.151326 35 H 6.441963 4.883769 5.769505 4.927687 6.570755 36 H 6.205532 5.795620 4.359815 6.424048 6.645258 37 H 7.051432 4.633136 5.967355 5.385289 7.643519 38 H 3.709968 5.718068 5.167905 5.629192 3.182081 39 H 4.733812 7.337597 3.378697 7.476985 4.359051 40 H 5.075419 8.535152 2.164662 10.006483 6.379544 41 H 5.829383 9.484966 2.145790 9.896382 5.632464 42 H 1.080850 6.991690 5.196261 8.194214 3.154959 43 H 7.673282 1.079819 9.861365 2.953571 8.536807 44 H 3.140449 8.543304 6.307215 8.497085 1.081039 45 H 9.046877 2.744147 11.396697 2.166607 9.473547 46 H 7.308828 4.047836 8.896048 2.148702 6.968551 47 H 10.748542 5.087279 13.247579 3.414328 10.789988 48 H 9.353612 5.911642 11.188433 3.414062 8.691014 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733625 4.909792 6.823677 6.145397 7.008897 34 H 7.083195 6.476369 8.293742 7.780475 8.610058 35 H 6.262570 4.725532 7.206759 5.914069 7.064968 36 H 7.717630 6.398431 8.780447 7.641860 8.755380 37 H 6.541052 5.591895 7.645938 6.848158 7.787938 38 H 6.965582 5.254143 7.809368 6.323624 7.537067 39 H 8.870154 7.072743 9.756059 8.149012 9.442415 40 H 11.179346 10.263178 12.416465 11.595526 12.615824 41 H 11.280763 9.549394 12.217301 10.632504 11.929672 42 H 9.188324 8.482232 10.289078 9.661921 10.512504 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627883 8.110071 10.315981 8.910196 9.992695 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324193 3.271140 0.000000 34 H 9.969282 2.632000 1.779506 0.000000 35 H 8.310312 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730625 4.559516 1.776004 37 H 9.102768 2.483430 4.864426 4.903143 1.774367 38 H 8.700172 4.050711 2.602132 3.472969 3.491863 39 H 10.592180 4.314122 4.552820 4.598601 3.559431 40 H 13.975275 4.506075 6.160859 4.660337 6.484497 41 H 13.077552 5.801479 6.627302 6.136239 5.586593 42 H 11.776147 4.948299 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722181 5.433227 5.936487 44 H 10.955820 7.016599 4.777118 5.203772 7.172627 45 H 4.590951 6.867875 5.948258 7.113266 6.724878 46 H 4.608234 5.582587 4.415882 5.965839 3.871679 47 H 2.679506 8.980835 7.715752 9.136422 8.224872 48 H 2.681522 8.061399 6.627422 8.296561 6.131067 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830393 0.000000 39 H 3.164187 4.713444 2.454635 0.000000 40 H 4.993428 6.183438 6.090260 4.956631 0.000000 41 H 4.535135 6.302394 4.815643 2.503486 4.302640 42 H 6.467758 7.226498 4.536983 5.388226 4.703640 43 H 6.827653 5.588284 6.718538 8.400806 9.375081 44 H 7.335238 8.394378 3.709960 4.758053 7.205004 45 H 8.026168 6.748396 7.500501 9.376266 11.218920 46 H 5.569746 4.982400 4.337235 6.054039 9.507597 47 H 9.765333 8.558199 8.841828 10.813934 13.319397 48 H 7.888265 7.263596 6.398473 8.119458 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666847 0.000000 44 H 5.920341 4.170250 9.359245 0.000000 45 H 11.718159 9.245998 2.271321 10.118258 0.000000 46 H 8.531359 7.927022 4.798477 7.359574 4.300288 47 H 13.268177 11.104802 4.721837 11.245017 2.456555 48 H 10.575613 10.055109 6.354240 8.860039 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565396322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2266. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1644 1446. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000291 -0.000000945 -0.000000600 2 9 0.000000204 -0.000000831 -0.000000335 3 9 0.000000140 -0.000000081 -0.000000103 4 8 0.000000023 0.000000444 0.000000116 5 7 -0.000000040 -0.000000422 0.000000508 6 7 0.000000396 0.000000049 -0.000000433 7 7 -0.000000235 0.000000067 0.000001038 8 7 -0.000000340 -0.000000366 0.000001375 9 7 0.000000051 0.000001260 0.000000028 10 6 0.000000057 0.000000037 -0.000000106 11 6 0.000000139 -0.000000172 -0.000000515 12 6 -0.000000085 -0.000000426 0.000000389 13 6 0.000000073 -0.000000099 0.000000271 14 6 0.000000126 0.000000241 -0.000000729 15 6 -0.000000113 -0.000000143 -0.000000241 16 6 -0.000000047 -0.000000527 0.000000006 17 6 -0.000000116 0.000000314 -0.000000164 18 6 0.000000292 -0.000000262 -0.000000287 19 6 0.000000138 -0.000000464 -0.000000232 20 6 -0.000000090 0.000000300 -0.000000004 21 6 -0.000000246 -0.000000657 0.000001138 22 6 0.000000161 -0.000000361 -0.000000639 23 6 -0.000000072 -0.000000113 -0.000000018 24 6 -0.000000013 0.000000107 -0.000000288 25 6 -0.000000224 -0.000000263 0.000001290 26 6 -0.000000128 -0.000000053 -0.000000333 27 6 -0.000000006 0.000000520 0.000000073 28 6 0.000000078 0.000000224 -0.000000140 29 6 -0.000000214 0.000000871 -0.000000094 30 6 -0.000000037 0.000000691 -0.000000096 31 6 -0.000000223 0.000000939 0.000000089 32 1 0.000000083 -0.000000458 -0.000000580 33 1 -0.000000067 -0.000000422 0.000000358 34 1 0.000000004 -0.000000801 0.000000268 35 1 0.000000132 0.000000558 -0.000000684 36 1 0.000000131 0.000000305 -0.000000813 37 1 0.000000254 0.000000166 -0.000001096 38 1 -0.000000149 0.000000337 0.000000494 39 1 -0.000000089 0.000000604 0.000000086 40 1 0.000000158 -0.000000769 -0.000000289 41 1 -0.000000059 0.000000613 0.000000071 42 1 -0.000000144 -0.000001064 0.000000958 43 1 0.000000119 -0.000000786 -0.000000593 44 1 -0.000000398 0.000000152 0.000001615 45 1 0.000000156 -0.000000343 -0.000000504 46 1 -0.000000031 0.000000707 -0.000000091 47 1 0.000000077 0.000000126 -0.000000263 48 1 -0.000000116 0.000001194 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001615 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000061 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 2.73D-12 DEPred=-1.08D-11 R=-2.53D-01 Trust test=-2.53D-01 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.85640001D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.452642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801147 2.573668 2 9 0 -3.571804 -1.088430 1.762077 3 9 0 -7.055756 -1.114360 -1.388141 4 8 0 -0.881493 0.248942 -1.298834 5 7 0 -2.097697 2.061160 0.693425 6 7 0 1.545451 -1.031311 0.247032 7 7 0 -1.780923 2.763222 -0.430100 8 7 0 -3.429272 3.811263 0.714018 9 7 0 8.644193 1.043174 -1.642075 10 6 0 -1.567085 -0.226784 -0.158142 11 6 0 -0.895875 -1.588488 0.252274 12 6 0 -1.417774 0.807717 0.993747 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813845 -2.555117 -0.943453 15 6 0 0.473756 -1.417736 0.869465 16 6 0 -3.985247 -0.883652 0.479319 17 6 0 -3.549060 -0.283564 -1.777166 18 6 0 2.657255 -1.002420 1.071296 19 6 0 -5.327663 -1.107732 0.209044 20 6 0 -4.888881 -0.495675 -2.100923 21 6 0 -3.082339 2.703245 1.354393 22 6 0 2.414600 -1.387438 2.368538 23 6 0 -5.757331 -0.904320 -1.097016 24 6 0 3.950185 -0.573005 0.507603 25 6 0 -2.610173 3.797927 -0.369611 26 6 0 5.138495 -0.616832 1.258698 27 6 0 4.007938 -0.103714 -0.816650 28 6 0 6.344643 -0.202545 0.711592 29 6 0 5.210076 0.312430 -1.373786 30 6 0 6.390329 0.267279 -0.612924 31 6 0 7.633471 0.695270 -1.181390 32 1 0 -1.542249 -2.027665 1.017399 33 1 0 -0.355615 1.018413 1.134287 34 1 0 -1.835897 0.425660 1.924255 35 1 0 -0.157221 -2.147936 -1.712955 36 1 0 -1.803880 -2.721144 -1.375107 37 1 0 -0.415027 -3.519413 -0.617069 38 1 0 -1.049492 1.210158 -1.366284 39 1 0 -2.849506 0.027227 -2.543518 40 1 0 -6.008118 -1.427822 0.988364 41 1 0 -5.258940 -0.349820 -3.109117 42 1 0 -3.501924 2.336905 2.280665 43 1 0 3.102666 -1.446906 3.198622 44 1 0 -2.616103 4.564909 -1.131417 45 1 0 5.127384 -0.983396 2.279598 46 1 0 3.094383 -0.069956 -1.398037 47 1 0 7.254723 -0.241968 1.300119 48 1 0 5.242801 0.674061 -2.395807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456569 0.000000 3 F 8.782198 4.697070 0.000000 4 O 4.676226 4.288999 6.323614 0.000000 5 N 5.154891 3.637983 6.244933 2.955060 0.000000 6 N 2.575969 5.337127 8.755653 3.149414 4.799498 7 N 6.022562 4.779970 6.616445 2.808074 1.362184 8 N 7.241519 5.012557 6.467783 4.820050 2.199176 9 N 9.388878 12.859338 15.849537 9.564900 11.039885 10 C 3.913958 2.906643 5.694401 1.413340 2.498280 11 C 2.854686 3.112902 6.392174 2.404640 3.867677 12 C 3.742964 2.970782 6.415186 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432296 2.947910 14 C 3.923027 4.132481 6.421447 2.827299 5.063364 15 C 1.768805 4.155931 7.866536 3.052219 4.329675 16 C 5.260094 1.363207 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624705 2.761934 3.702431 18 C 2.554503 6.267835 10.020177 4.439162 5.669028 19 C 6.559975 2.344210 2.353157 4.886992 4.550734 20 C 7.441397 4.124174 2.363510 4.154150 4.704943 21 C 6.039662 3.844812 6.154969 4.231659 1.348581 22 C 1.725638 6.024470 10.191902 5.195343 5.921120 23 C 7.526501 3.603447 1.347137 5.014433 5.039114 24 C 4.000753 7.643278 11.181130 5.223402 6.599261 25 C 7.163519 5.417131 6.703072 4.055500 2.099770 26 C 4.730118 8.737569 12.488117 6.597787 7.736515 27 C 4.997735 8.066721 11.124447 4.925789 6.651750 28 C 6.107512 10.011205 13.594520 7.514166 8.740584 29 C 6.318622 9.429606 12.348546 6.092361 7.793265 30 C 6.798876 10.330667 13.539095 7.304122 8.773320 31 C 8.227312 11.721935 14.801719 8.527462 10.003810 32 H 2.781433 2.357075 6.084366 3.314283 4.139079 33 H 3.353850 3.895739 7.470158 2.605516 2.077627 34 H 3.475207 2.309143 6.371072 3.366068 2.063576 35 H 4.395667 4.985757 6.983092 2.537931 5.222318 36 H 4.792827 3.953888 5.492188 3.110953 5.218772 37 H 3.807222 4.640610 7.104796 3.857836 5.974242 38 H 5.275999 4.629493 6.440425 0.978115 2.462790 39 H 6.519097 4.506057 4.508953 2.339118 3.896139 40 H 6.953439 2.578651 2.616023 5.858762 5.248940 41 H 8.398245 5.207735 2.602850 4.774693 5.501419 42 H 5.941741 3.465073 6.164502 4.902964 2.137105 43 H 2.458085 6.836718 11.150897 6.243118 6.754725 44 H 8.099242 6.422298 7.213219 4.654511 3.141266 45 H 4.460954 8.715201 12.723929 7.101439 7.999192 46 H 4.925314 7.447258 10.203735 3.989878 5.989455 47 H 6.807331 10.869388 14.586899 8.555324 9.650920 48 H 7.140769 9.904122 12.468695 6.236269 8.083954 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958195 2.263725 0.000000 9 N 7.633109 10.635342 12.608808 0.000000 10 C 3.240264 3.009954 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566555 2.446062 3.625694 10.404143 1.555421 13 C 4.692808 3.474082 4.457981 11.854985 1.542537 14 C 3.050494 5.429871 7.079439 10.143483 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733542 12.950510 2.585602 17 C 5.532680 3.771445 4.794575 12.265965 2.559821 18 C 1.384324 6.010963 7.768205 6.884059 4.467458 19 C 6.873644 5.288871 5.296735 14.257131 3.879799 20 C 6.870256 4.803276 5.348277 13.628011 3.857593 21 C 6.048934 2.209455 1.325951 12.216636 3.628888 22 C 2.320136 6.531675 7.994672 7.797481 4.856444 23 C 7.426521 5.450455 5.562053 14.542823 4.347264 24 C 2.461847 6.697411 8.586082 5.409885 5.568066 25 C 6.400859 1.327376 1.358438 11.656267 4.163057 26 C 3.755693 7.883854 9.659780 4.843555 6.864720 27 C 2.838256 6.471449 8.542955 4.846807 5.615127 28 C 4.892332 8.724911 10.565987 3.518451 7.959426 29 C 4.226366 7.467999 9.551916 3.521239 6.906407 30 C 5.089077 8.545907 10.523553 2.596356 7.985697 31 C 6.487330 9.668075 11.648445 1.163970 9.303088 32 H 3.334678 5.010471 6.143776 10.966606 2.150741 33 H 2.933027 2.742840 4.174207 9.418351 2.165306 34 H 4.045906 3.318163 3.932662 11.087485 2.198709 35 H 2.826215 5.329315 7.218627 9.362323 2.845344 36 H 4.087161 5.565235 7.048311 11.108716 2.785481 37 H 3.283412 6.432117 8.037181 10.194964 3.518417 38 H 3.789552 1.955362 4.093502 9.699045 1.947386 39 H 5.312563 3.618574 5.026589 11.573671 2.720137 40 H 7.600211 6.119319 5.845830 15.090237 4.741281 41 H 7.617606 5.381893 5.939585 14.049547 4.727916 42 H 6.399729 3.239110 2.152532 12.829255 4.032850 43 H 3.362962 7.398800 8.745730 7.767971 5.879041 44 H 7.108892 2.106050 2.152872 11.809218 5.000803 45 H 4.118721 8.312901 9.932581 5.643975 7.164562 46 H 2.455534 5.721225 7.879259 5.665598 4.826097 47 H 5.858997 9.678209 11.442026 3.498389 8.941536 48 H 4.854203 7.586916 9.732312 3.503402 7.224487 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896610 2.497643 0.000000 16 C 3.176879 3.117255 1.397962 3.856924 4.507790 17 C 3.586202 3.662134 1.400478 3.651908 4.947126 18 C 3.693102 4.459650 5.944434 4.303326 2.231790 19 C 4.457997 4.424018 2.457947 4.878291 5.847112 20 C 4.761919 4.829534 2.447150 4.710303 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236000 4.770284 2.452552 23 C 5.091407 5.112153 2.804804 5.214093 6.554166 24 C 4.957893 5.563967 7.076571 5.360067 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194403 6.714478 8.378527 6.636020 4.748972 27 C 5.233979 5.791942 7.081817 5.410641 4.130384 28 C 7.386265 7.832967 9.479928 7.714772 5.997410 29 C 6.598500 7.055418 8.351328 6.685479 5.518910 30 C 7.568435 7.989990 9.476289 7.744371 6.327921 31 C 8.945428 9.309614 10.775921 9.054213 7.741596 32 H 1.093659 2.838212 2.639250 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796263 3.771563 39 H 3.774078 3.895031 2.132920 3.656860 4.977996 40 H 5.167463 5.105773 3.433306 5.655368 6.482973 41 H 5.645316 5.738288 3.432396 5.414084 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968837 5.511730 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093918 7.346988 7.024444 45 H 6.384029 6.906562 8.651704 6.939493 4.881944 46 H 4.577295 5.181748 6.231806 4.653699 3.718301 47 H 8.327266 8.741162 10.466013 8.688272 6.895608 48 H 7.057960 7.474637 8.593894 7.015688 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866501 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800898 4.352644 6.837765 4.569119 5.043401 22 C 6.691860 7.346471 1.374756 8.042654 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844911 1.474387 9.298039 9.216262 25 C 4.952645 4.418290 7.270855 5.637826 5.159939 26 C 9.160856 9.208754 2.518005 10.530110 10.575916 27 C 8.135037 7.619918 2.489248 9.445292 8.997576 28 C 10.354925 10.202246 3.790253 11.718133 11.583964 29 C 9.456139 8.788651 3.771492 10.750170 10.157298 30 C 10.496200 10.022491 4.287724 11.826987 11.402492 31 C 11.842531 11.241087 5.720094 13.159601 12.612421 32 H 2.750734 3.857301 4.323177 3.978577 4.823989 33 H 4.149827 4.513291 3.628377 5.486149 5.771443 34 H 2.902041 4.139860 4.791176 4.181587 5.135331 35 H 4.588928 3.870992 4.121351 5.613338 5.026837 36 H 3.402005 3.024748 5.370346 4.186846 3.872564 37 H 4.571190 4.651742 4.315640 5.534678 5.600016 38 H 4.050796 2.940726 4.957547 5.114393 4.265029 39 H 3.355168 1.083173 6.667194 3.873757 2.151364 40 H 2.155750 3.873558 8.676205 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721617 4.830638 7.109792 4.414800 5.398654 43 H 7.612513 8.387924 2.218439 8.951148 9.636121 44 H 5.844300 4.979467 7.978434 6.428706 5.631605 45 H 9.289294 9.603529 2.749890 10.658830 10.943144 46 H 7.369377 6.657679 2.675477 8.636582 8.025446 47 H 11.288153 11.233572 4.665551 12.659243 12.613428 48 H 9.790285 8.865471 4.638582 11.031534 10.203245 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116592 8.889540 0.000000 24 C 7.804311 2.546449 9.844818 0.000000 25 C 2.096058 7.722293 5.704809 7.931762 0.000000 26 C 8.866464 3.040589 11.151281 1.406465 9.065503 27 C 7.928711 3.785775 9.802043 1.406135 7.695585 28 C 9.885585 4.426587 12.256481 2.431518 9.867193 29 C 9.051138 4.970837 11.038165 2.431243 8.620519 30 C 9.976758 5.237712 12.213625 2.813532 9.671283 31 C 11.193334 6.646523 13.486266 4.245917 10.733950 32 H 4.986677 4.229908 4.847636 5.704626 6.082909 33 H 3.212807 3.871122 6.152573 4.633062 3.882066 34 H 2.658149 4.642353 5.125872 6.040115 4.151326 35 H 6.441963 4.883769 5.769505 4.927685 6.570756 36 H 6.205531 5.795620 4.359812 6.424045 6.645255 37 H 7.051431 4.633136 5.967350 5.385284 7.643517 38 H 3.709967 5.718071 5.167908 5.629201 3.182079 39 H 4.733814 7.337601 3.378697 7.476993 4.359052 40 H 5.075419 8.535145 2.164661 10.006481 6.379544 41 H 5.829385 9.484966 2.145790 9.896387 5.632466 42 H 1.080850 6.991689 5.196261 8.194221 3.154959 43 H 7.673279 1.079819 9.861361 2.953570 8.536807 44 H 3.140449 8.543307 6.307216 8.497099 1.081039 45 H 9.046926 2.744149 11.396701 2.166607 9.473602 46 H 7.308790 4.047833 8.896045 2.148702 6.968510 47 H 10.748585 5.087279 13.247585 3.414328 10.790038 48 H 9.353584 5.911639 11.188433 3.414062 8.690984 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101089 7.535761 8.417275 33 H 5.733651 4.909778 6.823699 6.145385 7.008902 34 H 7.083213 6.476357 8.293758 7.780465 8.610062 35 H 6.262556 4.725543 7.206748 5.914078 7.064966 36 H 7.717618 6.398440 8.780437 7.641868 8.755378 37 H 6.541031 5.591909 7.645920 6.848169 7.787934 38 H 6.965602 5.254137 7.809388 6.323620 7.537076 39 H 8.870165 7.072747 9.756071 8.149017 9.442424 40 H 11.179346 10.263172 12.416465 11.595521 12.615823 41 H 11.280770 9.549398 12.217310 10.632510 11.929680 42 H 9.188353 8.482217 10.289105 9.661908 10.512511 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627922 8.110057 10.316020 8.910185 9.992711 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271140 0.000000 34 H 9.969285 2.631999 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102764 2.483430 4.864427 4.903141 1.774367 38 H 8.700180 4.050710 2.602131 3.472969 3.491866 39 H 10.592189 4.314120 4.552823 4.598603 3.559434 40 H 13.975274 4.506067 6.160857 4.660334 6.484495 41 H 13.077561 5.801474 6.627304 6.136239 5.586594 42 H 11.776154 4.948296 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722179 5.433223 5.936488 44 H 10.955837 7.016595 4.777118 5.203772 7.172627 45 H 4.590951 6.867870 5.948298 7.113297 6.724856 46 H 4.608234 5.582590 4.415847 5.965813 3.871705 47 H 2.679506 8.980833 7.715783 9.136446 8.224856 48 H 2.681522 8.061402 6.627398 8.296542 6.131084 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830395 0.000000 39 H 3.164184 4.713444 2.454640 0.000000 40 H 4.993425 6.183432 6.090261 4.956631 0.000000 41 H 4.535131 6.302390 4.815647 2.503486 4.302640 42 H 6.467756 7.226496 4.536983 5.388228 4.703639 43 H 6.827654 5.588286 6.718539 8.400808 9.375072 44 H 7.335234 8.394376 3.709958 4.758053 7.205003 45 H 8.026148 6.748361 7.500529 9.376278 11.218922 46 H 5.569766 4.982431 4.337211 6.054039 9.507588 47 H 9.765318 8.558173 8.841853 10.813948 13.319400 48 H 7.888279 7.263618 6.398458 8.119461 11.935397 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666842 0.000000 44 H 5.920343 4.170250 9.359245 0.000000 45 H 11.718166 9.246045 2.271328 10.118315 0.000000 46 H 8.531362 7.926985 4.798472 7.359532 4.300287 47 H 13.268187 11.104842 4.721840 11.245072 2.456556 48 H 10.575619 10.055081 6.354236 8.860008 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565398920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1627 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000147 -0.000000589 -0.000000537 2 9 0.000000053 -0.000000878 -0.000000067 3 9 -0.000000041 -0.000000097 -0.000000131 4 8 -0.000000164 0.000000264 0.000000173 5 7 -0.000000220 -0.000000373 0.000001008 6 7 -0.000000195 0.000000060 -0.000000297 7 7 -0.000000257 -0.000000060 0.000000975 8 7 -0.000000220 -0.000000604 0.000001372 9 7 -0.000000303 0.000001147 0.000000187 10 6 -0.000000045 -0.000000159 0.000000108 11 6 0.000000104 -0.000000146 -0.000000430 12 6 -0.000000007 -0.000000426 0.000000295 13 6 -0.000000023 -0.000000063 -0.000000321 14 6 0.000000189 0.000000256 -0.000000822 15 6 0.000000348 -0.000000394 -0.000000632 16 6 0.000000172 -0.000000400 -0.000000314 17 6 0.000000029 0.000000295 0.000000247 18 6 -0.000000092 -0.000000043 -0.000000421 19 6 0.000000027 -0.000000494 -0.000000121 20 6 0.000000025 0.000000315 0.000000048 21 6 -0.000000103 -0.000000718 0.000000882 22 6 0.000000189 -0.000000822 -0.000000374 23 6 0.000000119 -0.000000062 -0.000000163 24 6 0.000000114 0.000000169 -0.000000250 25 6 -0.000000388 0.000000104 0.000001378 26 6 0.000000275 0.000000015 -0.000000313 27 6 -0.000000043 0.000000626 -0.000000304 28 6 -0.000000017 0.000000289 -0.000000310 29 6 0.000000068 0.000000828 0.000000036 30 6 -0.000000041 0.000000692 -0.000000046 31 6 -0.000000003 0.000000998 -0.000000016 32 1 0.000000272 -0.000000449 -0.000000586 33 1 -0.000000034 -0.000000379 0.000000391 34 1 0.000000040 -0.000000738 0.000000188 35 1 0.000000087 0.000000534 -0.000000652 36 1 0.000000189 0.000000312 -0.000000793 37 1 0.000000241 0.000000167 -0.000001113 38 1 -0.000000140 0.000000381 0.000000418 39 1 -0.000000081 0.000000619 0.000000163 40 1 0.000000106 -0.000000802 -0.000000221 41 1 -0.000000084 0.000000605 0.000000083 42 1 -0.000000095 -0.000000976 0.000000850 43 1 0.000000259 -0.000000826 -0.000000496 44 1 -0.000000388 0.000000185 0.000001585 45 1 0.000000117 -0.000000356 -0.000000394 46 1 -0.000000061 0.000000678 -0.000000081 47 1 0.000000018 0.000000141 -0.000000269 48 1 -0.000000145 0.000001174 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001585 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000061 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -1.18D-11 DEPred=-8.45D-12 R= 1.40D+00 Trust test= 1.40D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.25739889D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 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D102 0.01177 -0.00000 0.00000 -0.00001 -0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.056037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801159 2.573664 2 9 0 -3.571812 -1.088435 1.762075 3 9 0 -7.055757 -1.114343 -1.388150 4 8 0 -0.881493 0.248939 -1.298830 5 7 0 -2.097693 2.061156 0.693433 6 7 0 1.545449 -1.031313 0.247031 7 7 0 -1.780916 2.763221 -0.430089 8 7 0 -3.429263 3.811262 0.714031 9 7 0 8.644188 1.043180 -1.642080 10 6 0 -1.567085 -0.226788 -0.158139 11 6 0 -0.895876 -1.588494 0.252273 12 6 0 -1.417773 0.807710 0.993752 13 6 0 -3.056457 -0.467854 -0.479199 14 6 0 -0.813847 -2.555119 -0.943457 15 6 0 0.473756 -1.417744 0.869462 16 6 0 -3.985250 -0.883652 0.479317 17 6 0 -3.549057 -0.283557 -1.777165 18 6 0 2.657253 -1.002423 1.071294 19 6 0 -5.327667 -1.107727 0.209038 20 6 0 -4.888878 -0.495663 -2.100926 21 6 0 -3.082333 2.703241 1.354402 22 6 0 2.414601 -1.387450 2.368534 23 6 0 -5.757331 -0.904309 -1.097022 24 6 0 3.950183 -0.573003 0.507601 25 6 0 -2.610163 3.797928 -0.369597 26 6 0 5.138486 -0.616789 1.258710 27 6 0 4.007941 -0.103750 -0.816665 28 6 0 6.344633 -0.202501 0.711603 29 6 0 5.210079 0.312393 -1.373802 30 6 0 6.390326 0.267283 -0.612928 31 6 0 7.633466 0.695275 -1.181394 32 1 0 -1.542248 -2.027673 1.017397 33 1 0 -0.355613 1.018404 1.134293 34 1 0 -1.835896 0.425651 1.924259 35 1 0 -0.157225 -2.147937 -1.712959 36 1 0 -1.803883 -2.721145 -1.375110 37 1 0 -0.415029 -3.519417 -0.617076 38 1 0 -1.049489 1.210156 -1.366278 39 1 0 -2.849501 0.027235 -2.543515 40 1 0 -6.008125 -1.427818 0.988356 41 1 0 -5.258936 -0.349803 -3.109120 42 1 0 -3.501920 2.336899 2.280673 43 1 0 3.102668 -1.446925 3.198616 44 1 0 -2.616090 4.564913 -1.131400 45 1 0 5.127370 -0.983317 2.279622 46 1 0 3.094392 -0.070023 -1.398062 47 1 0 7.254708 -0.241891 1.300141 48 1 0 5.242809 0.673994 -2.395834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456578 0.000000 3 F 8.782204 4.697070 0.000000 4 O 4.676224 4.289000 6.323611 0.000000 5 N 5.154890 3.637986 6.244933 2.955061 0.000000 6 N 2.575969 5.337132 8.755653 3.149409 4.799492 7 N 6.022559 4.779973 6.616444 2.808075 1.362184 8 N 7.241518 5.012559 6.467783 4.820051 2.199176 9 N 9.388879 12.859343 15.849532 9.564896 11.039877 10 C 3.913957 2.906645 5.694401 1.413340 2.498281 11 C 2.854686 3.112907 6.392178 2.404639 3.867678 12 C 3.742963 2.970786 6.415186 2.419867 1.457261 13 C 5.059764 2.382020 4.151933 2.432294 2.947911 14 C 3.923027 4.132485 6.421451 2.827297 5.063365 15 C 1.768805 4.155938 7.866539 3.052217 4.329675 16 C 5.260100 1.363208 3.601203 3.752050 3.504371 17 C 6.303254 3.629678 3.624705 2.761930 3.702430 18 C 2.554503 6.267841 10.020178 4.439158 5.669022 19 C 6.559982 2.344210 2.353157 4.886990 4.550735 20 C 7.441399 4.124174 2.363510 4.154146 4.704942 21 C 6.039662 3.844814 6.154969 4.231659 1.348581 22 C 1.725638 6.024479 10.191906 5.195341 5.921118 23 C 7.526506 3.603447 1.347137 5.014430 5.039114 24 C 4.000754 7.643283 11.181129 5.223397 6.599252 25 C 7.163517 5.417133 6.703071 4.055502 2.099770 26 C 4.730119 8.737569 12.488114 6.597776 7.736486 27 C 4.997736 8.066732 11.124447 4.925794 6.651765 28 C 6.107512 10.011206 13.594516 7.514156 8.740557 29 C 6.318624 9.429616 12.348544 6.092364 7.793277 30 C 6.798877 10.330672 13.539092 7.304118 8.773313 31 C 8.227313 11.721940 14.801714 8.527458 10.003803 32 H 2.781432 2.357083 6.084374 3.314283 4.139081 33 H 3.353848 3.895743 7.470158 2.605517 2.077626 34 H 3.475208 2.309148 6.371074 3.366068 2.063575 35 H 4.395667 4.985760 6.983092 2.537928 5.222317 36 H 4.792827 3.953890 5.492192 3.110952 5.218773 37 H 3.807223 4.640615 7.104801 3.857834 5.974243 38 H 5.275997 4.629495 6.440421 0.978115 2.462791 39 H 6.519094 4.506057 4.508953 2.339112 3.896136 40 H 6.953448 2.578651 2.616024 5.858761 5.248942 41 H 8.398247 5.207735 2.602850 4.774688 5.501417 42 H 5.941742 3.465075 6.164503 4.902964 2.137105 43 H 2.458085 6.836728 11.150903 6.243117 6.754726 44 H 8.099240 6.422301 7.213218 4.654513 3.141266 45 H 4.460954 8.715198 12.723927 7.101424 7.999147 46 H 4.925316 7.447275 10.203736 3.989893 5.989492 47 H 6.807331 10.869386 14.586895 8.555310 9.650882 48 H 7.140771 9.904135 12.468693 6.236278 8.083981 6 7 8 9 10 6 N 0.000000 7 N 5.091334 0.000000 8 N 6.958188 2.263724 0.000000 9 N 7.633109 10.635331 12.608796 0.000000 10 C 3.240261 3.009956 4.531472 10.396393 0.000000 11 C 2.504106 4.492921 5.982360 10.076066 1.572642 12 C 3.566551 2.446062 3.625694 10.404139 1.555421 13 C 4.692806 3.474084 4.457983 11.854982 1.542537 14 C 3.050496 5.429872 7.079440 10.143483 2.570061 15 C 1.298182 4.924718 6.526885 8.894939 2.576699 16 C 5.537544 4.357269 4.733544 12.950510 2.585603 17 C 5.532676 3.771444 4.794576 12.265957 2.559820 18 C 1.384325 6.010955 7.768197 6.884059 4.467455 19 C 6.873645 5.288871 5.296736 14.257130 3.879800 20 C 6.870254 4.803275 5.348277 13.628002 3.857593 21 C 6.048928 2.209455 1.325951 12.216628 3.628888 22 C 2.320137 6.531671 7.994669 7.797482 4.856443 23 C 7.426521 5.450454 5.562053 14.542818 4.347263 24 C 2.461847 6.697399 8.586071 5.409885 5.568063 25 C 6.400852 1.327376 1.358438 11.656254 4.163059 26 C 3.755695 7.883821 9.659743 4.843554 6.864711 27 C 2.838255 6.471463 8.542971 4.846807 5.615133 28 C 4.892333 8.724879 10.565952 3.518451 7.959417 29 C 4.226365 7.468010 9.551930 3.521239 6.906411 30 C 5.089078 8.545896 10.523541 2.596356 7.985695 31 C 6.487331 9.668064 11.648433 1.163970 9.303085 32 H 3.334677 5.010473 6.143779 10.966606 2.150742 33 H 2.933021 2.742839 4.174207 9.418348 2.165306 34 H 4.045904 3.318163 3.932661 11.087483 2.198709 35 H 2.826217 5.329315 7.218626 9.362324 2.845344 36 H 4.087162 5.565237 7.048313 11.108717 2.785481 37 H 3.283415 6.432118 8.037182 10.194966 3.518417 38 H 3.789545 1.955364 4.093503 9.699037 1.947386 39 H 5.312556 3.618571 5.026589 11.573660 2.720135 40 H 7.600214 6.119320 5.845831 15.090238 4.741282 41 H 7.617602 5.381890 5.939584 14.049536 4.727915 42 H 6.399726 3.239110 2.152531 12.829249 4.032851 43 H 3.362963 7.398799 8.745731 7.767972 5.879042 44 H 7.108884 2.106050 2.152872 11.809202 5.000805 45 H 4.118725 8.312852 9.932524 5.643974 7.164548 46 H 2.455531 5.721265 7.879301 5.665598 4.826111 47 H 5.858999 9.678166 11.441975 3.498389 8.941523 48 H 4.854202 7.586945 9.732345 3.503402 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176883 3.117257 1.397962 3.856927 4.507794 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459645 5.944432 4.303328 2.231790 19 C 4.458001 4.424019 2.457947 4.878294 5.847117 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663141 6.170619 5.464747 22 C 3.934239 4.625564 6.236001 4.770284 2.452552 23 C 5.091410 5.112154 2.804804 5.214095 6.554169 24 C 4.957893 5.563961 7.076569 5.360069 3.595841 25 C 5.686742 3.495986 4.290464 6.627011 6.184582 26 C 6.194405 6.714457 8.378520 6.636033 4.748974 27 C 5.233977 5.791955 7.081820 5.410631 4.130384 28 C 7.386267 7.832948 9.479921 7.714783 5.997410 29 C 6.598499 7.055429 8.351330 6.685471 5.518910 30 C 7.568436 7.989986 9.476286 7.744373 6.327922 31 C 8.945428 9.309610 10.775918 9.054213 7.741596 32 H 1.093659 2.838213 2.639254 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796261 3.771561 39 H 3.774077 3.895028 2.132919 3.656860 4.977993 40 H 5.167467 5.105775 3.433306 5.655371 6.482979 41 H 5.645317 5.738287 3.432395 5.414086 7.059276 42 H 5.129774 2.887603 3.960046 6.446130 5.647554 43 H 4.968836 5.511732 7.240146 5.807233 3.512404 44 H 6.537439 4.479823 5.093921 7.346990 7.024442 45 H 6.384034 6.906529 8.651695 6.939515 4.881947 46 H 4.577292 5.181778 6.231815 4.653676 3.718300 47 H 8.327268 8.741136 10.466003 8.688288 6.895609 48 H 7.057958 7.474658 8.593900 7.015672 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866497 0.000000 19 C 1.387567 2.790647 8.032031 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800899 4.352644 6.837759 4.569120 5.043400 22 C 6.691865 7.346470 1.374757 8.042660 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844905 1.474388 9.298041 9.216257 25 C 4.952647 4.418290 7.270846 5.637827 5.159939 26 C 9.160854 9.208745 2.518006 10.530109 10.575909 27 C 8.135043 7.619916 2.489249 9.445296 8.997573 28 C 10.354922 10.202237 3.790254 11.718131 11.583956 29 C 9.456144 8.788648 3.771493 10.750173 10.157294 30 C 10.496200 10.022485 4.287725 11.826987 11.402485 31 C 11.842531 11.241080 5.720094 13.159601 12.612414 32 H 2.750740 3.857305 4.323177 3.978585 4.823995 33 H 4.149829 4.513289 3.628371 5.486151 5.771441 34 H 2.902043 4.139859 4.791173 4.181590 5.135331 35 H 4.588929 3.870990 4.121353 5.613339 5.026835 36 H 3.402006 3.024751 5.370348 4.186848 3.872567 37 H 4.571193 4.651744 4.315643 5.534683 5.600019 38 H 4.050796 2.940722 4.957540 5.114392 4.265024 39 H 3.355168 1.083172 6.667187 3.873757 2.151364 40 H 2.155750 3.873558 8.676210 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721618 4.830638 7.109788 4.414802 5.398654 43 H 7.612519 8.387924 2.218439 8.951155 9.636122 44 H 5.844303 4.979468 7.978424 6.428707 5.631605 45 H 9.289289 9.603519 2.749891 10.658827 10.943137 46 H 7.369388 6.657682 2.675478 8.636589 8.025446 47 H 11.288147 11.233561 4.665551 12.659239 12.613419 48 H 9.790292 8.865470 4.638583 11.031538 10.203242 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116592 8.889544 0.000000 24 C 7.804302 2.546450 9.844817 0.000000 25 C 2.096058 7.722290 5.704809 7.931750 0.000000 26 C 8.866433 3.040588 11.151277 1.406466 9.065466 27 C 7.928728 3.785777 9.802043 1.406135 7.695600 28 C 9.885556 4.426587 12.256476 2.431518 9.867157 29 C 9.051152 4.970839 11.038164 2.431243 8.620532 30 C 9.976750 5.237713 12.213621 2.813532 9.671269 31 C 11.193326 6.646524 13.486262 4.245917 10.733937 32 H 4.986680 4.229907 4.847643 5.704626 6.082912 33 H 3.212807 3.871120 6.152573 4.633055 3.882065 34 H 2.658149 4.642354 5.125874 6.040111 4.151326 35 H 6.441963 4.883770 5.769504 4.927687 6.570755 36 H 6.205533 5.795620 4.359815 6.424047 6.645258 37 H 7.051433 4.633137 5.967355 5.385288 7.643519 38 H 3.709967 5.718068 5.167905 5.629192 3.182081 39 H 4.733812 7.337597 3.378697 7.476984 4.359051 40 H 5.075420 8.535153 2.164662 10.006484 6.379545 41 H 5.829383 9.484966 2.145790 9.896381 5.632465 42 H 1.080850 6.991689 5.196262 8.194215 3.154959 43 H 7.673281 1.079819 9.861365 2.953571 8.536806 44 H 3.140449 8.543303 6.307216 8.497085 1.081040 45 H 9.046876 2.744147 11.396697 2.166607 9.473547 46 H 7.308829 4.047836 8.896047 2.148702 6.968553 47 H 10.748542 5.087279 13.247579 3.414328 10.789987 48 H 9.353614 5.911642 11.188433 3.414062 8.691016 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733625 4.909794 6.823677 6.145399 7.008898 34 H 7.083195 6.476370 8.293743 7.780476 8.610059 35 H 6.262570 4.725532 7.206759 5.914068 7.064968 36 H 7.717629 6.398431 8.780447 7.641860 8.755379 37 H 6.541051 5.591894 7.645937 6.848157 7.787937 38 H 6.965582 5.254144 7.809368 6.323625 7.537068 39 H 8.870153 7.072742 9.756058 8.149011 9.442414 40 H 11.179347 10.263178 12.416465 11.595526 12.615825 41 H 11.280763 9.549393 12.217301 10.632503 11.929671 42 H 9.188324 8.482234 10.289079 9.661922 10.512505 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627882 8.110072 10.315981 8.910197 9.992695 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324194 3.271140 0.000000 34 H 9.969283 2.632001 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730626 4.559516 1.776004 37 H 9.102766 2.483430 4.864426 4.903143 1.774367 38 H 8.700173 4.050711 2.602132 3.472969 3.491863 39 H 10.592179 4.314122 4.552819 4.598601 3.559430 40 H 13.975276 4.506076 6.160859 4.660338 6.484497 41 H 13.077551 5.801479 6.627302 6.136239 5.586592 42 H 11.776148 4.948299 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722180 5.433226 5.936487 44 H 10.955821 7.016599 4.777117 5.203772 7.172627 45 H 4.590951 6.867875 5.948258 7.113266 6.724878 46 H 4.608234 5.582586 4.415884 5.965841 3.871678 47 H 2.679506 8.980835 7.715752 9.136423 8.224872 48 H 2.681522 8.061399 6.627423 8.296562 6.131066 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830393 0.000000 39 H 3.164187 4.713444 2.454634 0.000000 40 H 4.993427 6.183439 6.090260 4.956631 0.000000 41 H 4.535135 6.302393 4.815642 2.503486 4.302640 42 H 6.467758 7.226498 4.536983 5.388226 4.703641 43 H 6.827653 5.588284 6.718537 8.400805 9.375082 44 H 7.335238 8.394378 3.709960 4.758053 7.205004 45 H 8.026168 6.748396 7.500501 9.376265 11.218921 46 H 5.569745 4.982398 4.337236 6.054038 9.507597 47 H 9.765333 8.558199 8.841828 10.813933 13.319398 48 H 7.888264 7.263594 6.398474 8.119457 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666846 0.000000 44 H 5.920342 4.170250 9.359243 0.000000 45 H 11.718159 9.245998 2.271321 10.118257 0.000000 46 H 8.531358 7.927023 4.798476 7.359575 4.300288 47 H 13.268176 11.104803 4.721837 11.245017 2.456555 48 H 10.575612 10.055110 6.354240 8.860041 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694284 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565099529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1463 489. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1644 1446. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000264 -0.000001003 -0.000000630 2 9 0.000000215 -0.000000818 -0.000000386 3 9 0.000000102 -0.000000088 -0.000000113 4 8 0.000000052 0.000000453 0.000000107 5 7 -0.000000092 -0.000000397 0.000000536 6 7 0.000000326 -0.000000019 -0.000000409 7 7 -0.000000183 0.000000059 0.000000981 8 7 -0.000000332 -0.000000413 0.000001400 9 7 0.000000015 0.000001249 0.000000045 10 6 0.000000039 0.000000014 -0.000000104 11 6 0.000000149 -0.000000166 -0.000000487 12 6 -0.000000077 -0.000000451 0.000000372 13 6 0.000000040 -0.000000095 0.000000273 14 6 0.000000135 0.000000240 -0.000000732 15 6 -0.000000078 -0.000000063 -0.000000255 16 6 -0.000000005 -0.000000528 0.000000053 17 6 -0.000000102 0.000000316 -0.000000152 18 6 0.000000277 -0.000000246 -0.000000368 19 6 0.000000148 -0.000000466 -0.000000210 20 6 -0.000000085 0.000000304 -0.000000021 21 6 -0.000000254 -0.000000628 0.000001129 22 6 0.000000144 -0.000000342 -0.000000581 23 6 -0.000000061 -0.000000109 -0.000000023 24 6 0.000000001 0.000000105 -0.000000302 25 6 -0.000000248 -0.000000267 0.000001330 26 6 -0.000000100 -0.000000044 -0.000000327 27 6 -0.000000004 0.000000527 0.000000040 28 6 0.000000081 0.000000231 -0.000000163 29 6 -0.000000191 0.000000870 -0.000000073 30 6 -0.000000053 0.000000689 -0.000000099 31 6 -0.000000194 0.000000946 0.000000077 32 1 0.000000081 -0.000000456 -0.000000584 33 1 -0.000000066 -0.000000417 0.000000358 34 1 -0.000000006 -0.000000804 0.000000264 35 1 0.000000123 0.000000554 -0.000000673 36 1 0.000000136 0.000000307 -0.000000811 37 1 0.000000247 0.000000175 -0.000001098 38 1 -0.000000143 0.000000351 0.000000499 39 1 -0.000000097 0.000000597 0.000000090 40 1 0.000000157 -0.000000771 -0.000000287 41 1 -0.000000065 0.000000613 0.000000065 42 1 -0.000000136 -0.000001051 0.000000938 43 1 0.000000154 -0.000000785 -0.000000555 44 1 -0.000000395 0.000000147 0.000001613 45 1 0.000000153 -0.000000345 -0.000000488 46 1 -0.000000029 0.000000707 -0.000000085 47 1 0.000000078 0.000000126 -0.000000260 48 1 -0.000000120 0.000001192 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001613 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000062 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -5.00D-12 DEPred=-9.06D-12 R= 5.52D-01 Trust test= 5.52D-01 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.62558527D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87041 0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 -0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 -0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00001 0.00001 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 -0.00001 -0.00001 -0.00389 D4 3.13391 -0.00000 0.00000 -0.00001 -0.00001 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78352 D6 -0.70596 0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.708054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801147 2.573667 2 9 0 -3.571803 -1.088430 1.762076 3 9 0 -7.055756 -1.114359 -1.388140 4 8 0 -0.881493 0.248944 -1.298834 5 7 0 -2.097698 2.061160 0.693425 6 7 0 1.545451 -1.031311 0.247031 7 7 0 -1.780924 2.763223 -0.430099 8 7 0 -3.429273 3.811263 0.714020 9 7 0 8.644194 1.043172 -1.642075 10 6 0 -1.567085 -0.226783 -0.158142 11 6 0 -0.895875 -1.588488 0.252273 12 6 0 -1.417775 0.807717 0.993748 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813845 -2.555116 -0.943454 15 6 0 0.473757 -1.417736 0.869464 16 6 0 -3.985246 -0.883652 0.479319 17 6 0 -3.549060 -0.283563 -1.777166 18 6 0 2.657255 -1.002420 1.071296 19 6 0 -5.327662 -1.107733 0.209044 20 6 0 -4.888881 -0.495675 -2.100923 21 6 0 -3.082340 2.703244 1.354394 22 6 0 2.414600 -1.387438 2.368537 23 6 0 -5.757331 -0.904320 -1.097016 24 6 0 3.950186 -0.573005 0.507603 25 6 0 -2.610174 3.797927 -0.369609 26 6 0 5.138495 -0.616829 1.258699 27 6 0 4.007939 -0.103718 -0.816651 28 6 0 6.344643 -0.202542 0.711594 29 6 0 5.210078 0.312425 -1.373787 30 6 0 6.390330 0.267278 -0.612925 31 6 0 7.633471 0.695268 -1.181390 32 1 0 -1.542249 -2.027665 1.017398 33 1 0 -0.355615 1.018414 1.134288 34 1 0 -1.835897 0.425659 1.924255 35 1 0 -0.157221 -2.147935 -1.712956 36 1 0 -1.803879 -2.721143 -1.375108 37 1 0 -0.415027 -3.519412 -0.617070 38 1 0 -1.049492 1.210160 -1.366283 39 1 0 -2.849506 0.027228 -2.543518 40 1 0 -6.008117 -1.427823 0.988364 41 1 0 -5.258941 -0.349819 -3.109117 42 1 0 -3.501925 2.336903 2.280666 43 1 0 3.102665 -1.446906 3.198621 44 1 0 -2.616104 4.564910 -1.131415 45 1 0 5.127383 -0.983389 2.279601 46 1 0 3.094385 -0.069963 -1.398040 47 1 0 7.254722 -0.241962 1.300122 48 1 0 5.242803 0.674054 -2.395810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456568 0.000000 3 F 8.782197 4.697070 0.000000 4 O 4.676225 4.288999 6.323615 0.000000 5 N 5.154891 3.637983 6.244933 2.955060 0.000000 6 N 2.575969 5.337126 8.755653 3.149414 4.799498 7 N 6.022561 4.779970 6.616445 2.808074 1.362184 8 N 7.241518 5.012557 6.467782 4.820050 2.199176 9 N 9.388878 12.859337 15.849538 9.564900 11.039887 10 C 3.913958 2.906643 5.694401 1.413340 2.498280 11 C 2.854686 3.112901 6.392174 2.404640 3.867677 12 C 3.742964 2.970782 6.415185 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432296 2.947910 14 C 3.923027 4.132480 6.421447 2.827299 5.063364 15 C 1.768805 4.155930 7.866535 3.052219 4.329675 16 C 5.260094 1.363207 3.601203 3.752051 3.504368 17 C 6.303254 3.629678 3.624705 2.761934 3.702431 18 C 2.554503 6.267834 10.020177 4.439162 5.669029 19 C 6.559975 2.344210 2.353157 4.886992 4.550734 20 C 7.441397 4.124174 2.363510 4.154150 4.704943 21 C 6.039662 3.844811 6.154968 4.231659 1.348581 22 C 1.725638 6.024469 10.191901 5.195342 5.921120 23 C 7.526501 3.603447 1.347137 5.014433 5.039113 24 C 4.000753 7.643277 11.181130 5.223402 6.599262 25 C 7.163519 5.417130 6.703071 4.055500 2.099770 26 C 4.730118 8.737568 12.488117 6.597786 7.736514 27 C 4.997735 8.066721 11.124448 4.925790 6.651754 28 C 6.107512 10.011204 13.594520 7.514166 8.740583 29 C 6.318622 9.429606 12.348546 6.092362 7.793268 30 C 6.798876 10.330666 13.539096 7.304123 8.773322 31 C 8.227312 11.721935 14.801720 8.527462 10.003812 32 H 2.781433 2.357075 6.084366 3.314283 4.139079 33 H 3.353850 3.895738 7.470158 2.605516 2.077627 34 H 3.475207 2.309142 6.371071 3.366068 2.063576 35 H 4.395667 4.985757 6.983092 2.537931 5.222318 36 H 4.792827 3.953888 5.492188 3.110953 5.218772 37 H 3.807222 4.640609 7.104795 3.857836 5.974242 38 H 5.275999 4.629493 6.440425 0.978115 2.462790 39 H 6.519097 4.506057 4.508953 2.339119 3.896139 40 H 6.953438 2.578652 2.616023 5.858763 5.248940 41 H 8.398245 5.207735 2.602850 4.774693 5.501419 42 H 5.941741 3.465073 6.164501 4.902964 2.137105 43 H 2.458085 6.836717 11.150897 6.243118 6.754725 44 H 8.099242 6.422298 7.213218 4.654511 3.141266 45 H 4.460954 8.715200 12.723928 7.101438 7.999189 46 H 4.925314 7.447259 10.203736 3.989880 5.989460 47 H 6.807331 10.869387 14.586899 8.555323 9.650918 48 H 7.140769 9.904123 12.468696 6.236271 8.083959 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958196 2.263725 0.000000 9 N 7.633109 10.635344 12.608811 0.000000 10 C 3.240264 3.009954 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566556 2.446062 3.625694 10.404144 1.555421 13 C 4.692808 3.474082 4.457981 11.854986 1.542537 14 C 3.050494 5.429871 7.079439 10.143482 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537542 4.357267 4.733541 12.950510 2.585602 17 C 5.532680 3.771445 4.794575 12.265965 2.559821 18 C 1.384324 6.010964 7.768205 6.884059 4.467458 19 C 6.873644 5.288870 5.296734 14.257131 3.879799 20 C 6.870257 4.803276 5.348277 13.628012 3.857594 21 C 6.048934 2.209455 1.325951 12.216638 3.628888 22 C 2.320137 6.531675 7.994671 7.797481 4.856444 23 C 7.426521 5.450455 5.562052 14.542824 4.347264 24 C 2.461847 6.697412 8.586083 5.409885 5.568066 25 C 6.400860 1.327376 1.358438 11.656270 4.163057 26 C 3.755693 7.883853 9.659778 4.843555 6.864719 27 C 2.838256 6.471453 8.542959 4.846807 5.615128 28 C 4.892332 8.724910 10.565986 3.518451 7.959426 29 C 4.226366 7.468003 9.551921 3.521239 6.906408 30 C 5.089077 8.545909 10.523555 2.596356 7.985698 31 C 6.487330 9.668077 11.648447 1.163970 9.303088 32 H 3.334678 5.010471 6.143775 10.966606 2.150741 33 H 2.933027 2.742840 4.174207 9.418352 2.165306 34 H 4.045907 3.318163 3.932662 11.087486 2.198709 35 H 2.826215 5.329316 7.218627 9.362323 2.845344 36 H 4.087160 5.565234 7.048310 11.108716 2.785481 37 H 3.283411 6.432117 8.037181 10.194964 3.518417 38 H 3.789552 1.955362 4.093502 9.699046 1.947386 39 H 5.312563 3.618574 5.026589 11.573672 2.720137 40 H 7.600210 6.119319 5.845829 15.090237 4.741281 41 H 7.617606 5.381893 5.939584 14.049548 4.727916 42 H 6.399730 3.239110 2.152532 12.829257 4.032850 43 H 3.362963 7.398799 8.745730 7.767971 5.879041 44 H 7.108892 2.106050 2.152872 11.809222 5.000802 45 H 4.118722 8.312898 9.932577 5.643975 7.164561 46 H 2.455534 5.721231 7.879265 5.665598 4.826100 47 H 5.858997 9.678208 11.442024 3.498389 8.941535 48 H 4.854203 7.586922 9.732319 3.503402 7.224488 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896610 2.497643 0.000000 16 C 3.176879 3.117255 1.397962 3.856924 4.507789 17 C 3.586202 3.662134 1.400478 3.651908 4.947126 18 C 3.693102 4.459650 5.944434 4.303326 2.231790 19 C 4.457997 4.424017 2.457947 4.878291 5.847112 20 C 4.761919 4.829533 2.447150 4.710303 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236000 4.770284 2.452552 23 C 5.091406 5.112153 2.804804 5.214093 6.554166 24 C 4.957893 5.563967 7.076572 5.360066 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194403 6.714477 8.378526 6.636021 4.748972 27 C 5.233979 5.791945 7.081818 5.410640 4.130384 28 C 7.386265 7.832966 9.479928 7.714773 5.997410 29 C 6.598500 7.055421 8.351329 6.685478 5.518911 30 C 7.568435 7.989991 9.476289 7.744371 6.327921 31 C 8.945428 9.309615 10.775921 9.054212 7.741596 32 H 1.093659 2.838211 2.639250 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260676 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796263 3.771563 39 H 3.774078 3.895031 2.132920 3.656860 4.977997 40 H 5.167462 5.105773 3.433306 5.655367 6.482972 41 H 5.645316 5.738288 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960045 6.446128 5.647552 43 H 4.968837 5.511730 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093918 7.346988 7.024444 45 H 6.384030 6.906560 8.651703 6.939495 4.881944 46 H 4.577294 5.181752 6.231808 4.653696 3.718301 47 H 8.327266 8.741161 10.466012 8.688273 6.895608 48 H 7.057960 7.474641 8.593896 7.015686 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866501 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800897 4.352644 6.837766 4.569119 5.043400 22 C 6.691859 7.346471 1.374756 8.042654 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844911 1.474387 9.298039 9.216262 25 C 4.952644 4.418289 7.270856 5.637826 5.159939 26 C 9.160856 9.208754 2.518005 10.530110 10.575916 27 C 8.135038 7.619919 2.489249 9.445292 8.997577 28 C 10.354925 10.202247 3.790253 11.718132 11.583964 29 C 9.456140 8.788652 3.771492 10.750171 10.157299 30 C 10.496200 10.022492 4.287724 11.826987 11.402492 31 C 11.842531 11.241088 5.720094 13.159601 12.612422 32 H 2.750733 3.857301 4.323177 3.978576 4.823989 33 H 4.149826 4.513291 3.628377 5.486149 5.771443 34 H 2.902040 4.139860 4.791176 4.181586 5.135331 35 H 4.588928 3.870992 4.121351 5.613338 5.026837 36 H 3.402004 3.024748 5.370346 4.186846 3.872564 37 H 4.571189 4.651742 4.315640 5.534677 5.600016 38 H 4.050796 2.940726 4.957547 5.114393 4.265029 39 H 3.355168 1.083172 6.667194 3.873757 2.151364 40 H 2.155750 3.873558 8.676204 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721616 4.830638 7.109792 4.414799 5.398654 43 H 7.612513 8.387924 2.218439 8.951147 9.636121 44 H 5.844300 4.979466 7.978434 6.428705 5.631605 45 H 9.289293 9.603529 2.749890 10.658829 10.943144 46 H 7.369379 6.657681 2.675478 8.636583 8.025447 47 H 11.288152 11.233572 4.665551 12.659242 12.613428 48 H 9.790286 8.865472 4.638582 11.031535 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116591 8.889540 0.000000 24 C 7.804312 2.546449 9.844818 0.000000 25 C 2.096058 7.722293 5.704809 7.931763 0.000000 26 C 8.866463 3.040589 11.151281 1.406465 9.065502 27 C 7.928715 3.785775 9.802044 1.406135 7.695589 28 C 9.885585 4.426587 12.256481 2.431518 9.867193 29 C 9.051142 4.970837 11.038166 2.431243 8.620524 30 C 9.976760 5.237712 12.213625 2.813532 9.671285 31 C 11.193336 6.646523 13.486266 4.245917 10.733953 32 H 4.986677 4.229908 4.847635 5.704626 6.082908 33 H 3.212807 3.871122 6.152573 4.633063 3.882066 34 H 2.658149 4.642352 5.125872 6.040115 4.151326 35 H 6.441963 4.883770 5.769505 4.927684 6.570756 36 H 6.205531 5.795620 4.359812 6.424045 6.645254 37 H 7.051431 4.633137 5.967350 5.385284 7.643517 38 H 3.709967 5.718071 5.167908 5.629201 3.182079 39 H 4.733814 7.337601 3.378697 7.476994 4.359051 40 H 5.075418 8.535144 2.164661 10.006480 6.379543 41 H 5.829384 9.484966 2.145790 9.896388 5.632466 42 H 1.080850 6.991688 5.196260 8.194222 3.154959 43 H 7.673279 1.079819 9.861360 2.953570 8.536807 44 H 3.140449 8.543307 6.307215 8.497100 1.081039 45 H 9.046923 2.744149 11.396700 2.166607 9.473599 46 H 7.308796 4.047833 8.896046 2.148702 6.968517 47 H 10.748583 5.087279 13.247585 3.414328 10.790036 48 H 9.353590 5.911640 11.188434 3.414062 8.690991 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733650 4.909781 6.823698 6.145388 7.008903 34 H 7.083212 6.476359 8.293758 7.780467 8.610062 35 H 6.262557 4.725541 7.206748 5.914076 7.064966 36 H 7.717618 6.398439 8.780437 7.641867 8.755378 37 H 6.541032 5.591907 7.645921 6.848167 7.787934 38 H 6.965601 5.254139 7.809387 6.323622 7.537076 39 H 8.870165 7.072749 9.756071 8.149019 9.442425 40 H 11.179345 10.263173 12.416465 11.595522 12.615823 41 H 11.280771 9.549399 12.217310 10.632511 11.929681 42 H 9.188351 8.482220 10.289104 9.661911 10.512512 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627921 8.110062 10.316020 8.910190 9.992713 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271140 0.000000 34 H 9.969286 2.631999 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559515 1.776004 37 H 9.102764 2.483430 4.864427 4.903141 1.774367 38 H 8.700181 4.050710 2.602131 3.472969 3.491866 39 H 10.592190 4.314120 4.552823 4.598603 3.559434 40 H 13.975274 4.506067 6.160856 4.660334 6.484495 41 H 13.077562 5.801474 6.627304 6.136239 5.586594 42 H 11.776156 4.948296 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722179 5.433223 5.936488 44 H 10.955840 7.016595 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948296 7.113294 6.724858 46 H 4.608234 5.582589 4.415852 5.965816 3.871702 47 H 2.679506 8.980833 7.715782 9.136445 8.224857 48 H 2.681522 8.061401 6.627402 8.296545 6.131082 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830395 0.000000 39 H 3.164185 4.713444 2.454641 0.000000 40 H 4.993425 6.183432 6.090261 4.956631 0.000000 41 H 4.535131 6.302390 4.815648 2.503486 4.302640 42 H 6.467756 7.226496 4.536983 5.388228 4.703638 43 H 6.827654 5.588286 6.718538 8.400809 9.375071 44 H 7.335234 8.394376 3.709958 4.758053 7.205003 45 H 8.026150 6.748364 7.500527 9.376278 11.218921 46 H 5.569764 4.982427 4.337215 6.054041 9.507589 47 H 9.765319 8.558175 8.841852 10.813948 13.319399 48 H 7.888277 7.263615 6.398462 8.119462 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666842 0.000000 44 H 5.920342 4.170250 9.359245 0.000000 45 H 11.718166 9.246042 2.271327 10.118312 0.000000 46 H 8.531363 7.926991 4.798472 7.359539 4.300287 47 H 13.268187 11.104840 4.721840 11.245070 2.456556 48 H 10.575620 10.055086 6.354236 8.860016 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565413178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1279 584. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 821 242. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 -0.000000530 -0.000000519 2 9 0.000000038 -0.000000889 -0.000000025 3 9 -0.000000010 -0.000000092 -0.000000123 4 8 -0.000000194 0.000000252 0.000000176 5 7 -0.000000170 -0.000000397 0.000000993 6 7 -0.000000142 0.000000117 -0.000000298 7 7 -0.000000304 -0.000000048 0.000001013 8 7 -0.000000225 -0.000000564 0.000001342 9 7 -0.000000270 0.000001158 0.000000172 10 6 -0.000000025 -0.000000144 0.000000117 11 6 0.000000100 -0.000000149 -0.000000447 12 6 -0.000000008 -0.000000410 0.000000307 13 6 0.000000010 -0.000000064 -0.000000330 14 6 0.000000185 0.000000255 -0.000000823 15 6 0.000000314 -0.000000473 -0.000000628 16 6 0.000000131 -0.000000402 -0.000000347 17 6 0.000000020 0.000000295 0.000000236 18 6 -0.000000061 -0.000000047 -0.000000358 19 6 0.000000019 -0.000000492 -0.000000137 20 6 0.000000014 0.000000310 0.000000060 21 6 -0.000000098 -0.000000740 0.000000882 22 6 0.000000207 -0.000000845 -0.000000433 23 6 0.000000113 -0.000000066 -0.000000155 24 6 0.000000099 0.000000173 -0.000000242 25 6 -0.000000371 0.000000111 0.000001356 26 6 0.000000240 0.000000007 -0.000000325 27 6 -0.000000044 0.000000619 -0.000000269 28 6 -0.000000024 0.000000279 -0.000000282 29 6 0.000000038 0.000000825 0.000000022 30 6 -0.000000032 0.000000696 -0.000000050 31 6 -0.000000019 0.000000993 -0.000000009 32 1 0.000000280 -0.000000450 -0.000000585 33 1 -0.000000036 -0.000000381 0.000000391 34 1 0.000000047 -0.000000734 0.000000190 35 1 0.000000093 0.000000538 -0.000000660 36 1 0.000000184 0.000000310 -0.000000795 37 1 0.000000245 0.000000160 -0.000001112 38 1 -0.000000146 0.000000370 0.000000415 39 1 -0.000000070 0.000000627 0.000000157 40 1 0.000000109 -0.000000801 -0.000000224 41 1 -0.000000080 0.000000605 0.000000088 42 1 -0.000000103 -0.000000985 0.000000869 43 1 0.000000237 -0.000000827 -0.000000524 44 1 -0.000000391 0.000000186 0.000001589 45 1 0.000000121 -0.000000355 -0.000000403 46 1 -0.000000058 0.000000680 -0.000000086 47 1 0.000000023 0.000000141 -0.000000269 48 1 -0.000000142 0.000001177 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001589 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000065 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 2.36D-11 DEPred=-8.71D-12 R=-2.72D+00 Trust test=-2.72D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-5.28084345D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 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 0.000134 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.353947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801157 2.573665 2 9 0 -3.571813 -1.088436 1.762075 3 9 0 -7.055757 -1.114343 -1.388151 4 8 0 -0.881493 0.248939 -1.298830 5 7 0 -2.097693 2.061156 0.693434 6 7 0 1.545449 -1.031313 0.247031 7 7 0 -1.780916 2.763221 -0.430088 8 7 0 -3.429263 3.811262 0.714032 9 7 0 8.644188 1.043179 -1.642081 10 6 0 -1.567085 -0.226788 -0.158139 11 6 0 -0.895876 -1.588494 0.252273 12 6 0 -1.417773 0.807710 0.993753 13 6 0 -3.056457 -0.467854 -0.479198 14 6 0 -0.813847 -2.555119 -0.943457 15 6 0 0.473756 -1.417744 0.869463 16 6 0 -3.985251 -0.883653 0.479317 17 6 0 -3.549057 -0.283557 -1.777165 18 6 0 2.657253 -1.002423 1.071295 19 6 0 -5.327667 -1.107728 0.209037 20 6 0 -4.888878 -0.495663 -2.100926 21 6 0 -3.082333 2.703241 1.354403 22 6 0 2.414601 -1.387449 2.368534 23 6 0 -5.757331 -0.904309 -1.097023 24 6 0 3.950183 -0.573003 0.507601 25 6 0 -2.610162 3.797928 -0.369596 26 6 0 5.138486 -0.616789 1.258709 27 6 0 4.007941 -0.103750 -0.816665 28 6 0 6.344633 -0.202502 0.711602 29 6 0 5.210079 0.312393 -1.373802 30 6 0 6.390325 0.267283 -0.612928 31 6 0 7.633466 0.695274 -1.181395 32 1 0 -1.542248 -2.027673 1.017398 33 1 0 -0.355613 1.018404 1.134294 34 1 0 -1.835897 0.425651 1.924259 35 1 0 -0.157225 -2.147936 -1.712958 36 1 0 -1.803882 -2.721145 -1.375110 37 1 0 -0.415029 -3.519416 -0.617076 38 1 0 -1.049490 1.210156 -1.366278 39 1 0 -2.849500 0.027235 -2.543514 40 1 0 -6.008125 -1.427818 0.988355 41 1 0 -5.258935 -0.349803 -3.109121 42 1 0 -3.501920 2.336899 2.280673 43 1 0 3.102668 -1.446924 3.198616 44 1 0 -2.616090 4.564913 -1.131400 45 1 0 5.127371 -0.983318 2.279622 46 1 0 3.094391 -0.070023 -1.398062 47 1 0 7.254708 -0.241891 1.300140 48 1 0 5.242808 0.673994 -2.395834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456579 0.000000 3 F 8.782205 4.697069 0.000000 4 O 4.676223 4.289001 6.323611 0.000000 5 N 5.154889 3.637987 6.244933 2.955061 0.000000 6 N 2.575969 5.337133 8.755653 3.149409 4.799492 7 N 6.022558 4.779973 6.616444 2.808075 1.362184 8 N 7.241516 5.012559 6.467783 4.820051 2.199176 9 N 9.388879 12.859344 15.849531 9.564896 11.039878 10 C 3.913957 2.906646 5.694401 1.413340 2.498281 11 C 2.854686 3.112908 6.392178 2.404639 3.867678 12 C 3.742962 2.970787 6.415187 2.419867 1.457261 13 C 5.059764 2.382020 4.151933 2.432294 2.947912 14 C 3.923028 4.132485 6.421450 2.827297 5.063365 15 C 1.768805 4.155939 7.866539 3.052217 4.329675 16 C 5.260100 1.363208 3.601203 3.752050 3.504371 17 C 6.303254 3.629678 3.624705 2.761929 3.702431 18 C 2.554503 6.267842 10.020178 4.439158 5.669022 19 C 6.559983 2.344210 2.353157 4.886990 4.550735 20 C 7.441399 4.124174 2.363510 4.154145 4.704942 21 C 6.039661 3.844814 6.154969 4.231659 1.348581 22 C 1.725638 6.024480 10.191906 5.195340 5.921118 23 C 7.526507 3.603447 1.347137 5.014430 5.039114 24 C 4.000754 7.643284 11.181129 5.223397 6.599252 25 C 7.163516 5.417134 6.703072 4.055502 2.099770 26 C 4.730119 8.737571 12.488114 6.597776 7.736486 27 C 4.997736 8.066733 11.124447 4.925793 6.651766 28 C 6.107512 10.011207 13.594516 7.514156 8.740557 29 C 6.318624 9.429617 12.348543 6.092364 7.793277 30 C 6.798877 10.330673 13.539091 7.304118 8.773313 31 C 8.227313 11.721941 14.801714 8.527458 10.003803 32 H 2.781433 2.357084 6.084375 3.314283 4.139081 33 H 3.353846 3.895744 7.470159 2.605517 2.077626 34 H 3.475207 2.309149 6.371074 3.366068 2.063575 35 H 4.395667 4.985760 6.983091 2.537928 5.222317 36 H 4.792827 3.953890 5.492192 3.110952 5.218774 37 H 3.807224 4.640616 7.104802 3.857834 5.974243 38 H 5.275996 4.629495 6.440421 0.978115 2.462791 39 H 6.519094 4.506057 4.508953 2.339112 3.896136 40 H 6.953449 2.578651 2.616024 5.858761 5.248942 41 H 8.398247 5.207735 2.602850 4.774688 5.501417 42 H 5.941741 3.465075 6.164503 4.902964 2.137105 43 H 2.458085 6.836729 11.150903 6.243117 6.754725 44 H 8.099239 6.422301 7.213219 4.654513 3.141266 45 H 4.460954 8.715199 12.723927 7.101424 7.999147 46 H 4.925316 7.447275 10.203735 3.989892 5.989492 47 H 6.807331 10.869387 14.586895 8.555310 9.650882 48 H 7.140770 9.904136 12.468692 6.236278 8.083981 6 7 8 9 10 6 N 0.000000 7 N 5.091334 0.000000 8 N 6.958188 2.263724 0.000000 9 N 7.633109 10.635331 12.608797 0.000000 10 C 3.240261 3.009956 4.531472 10.396393 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566551 2.446062 3.625694 10.404139 1.555421 13 C 4.692806 3.474084 4.457984 11.854982 1.542537 14 C 3.050495 5.429872 7.079441 10.143483 2.570062 15 C 1.298182 4.924718 6.526885 8.894939 2.576699 16 C 5.537545 4.357269 4.733544 12.950510 2.585603 17 C 5.532675 3.771444 4.794576 12.265956 2.559820 18 C 1.384325 6.010954 7.768197 6.884059 4.467455 19 C 6.873646 5.288872 5.296737 14.257130 3.879800 20 C 6.870253 4.803275 5.348278 13.628002 3.857593 21 C 6.048929 2.209455 1.325951 12.216629 3.628888 22 C 2.320137 6.531670 7.994669 7.797482 4.856443 23 C 7.426521 5.450455 5.562053 14.542818 4.347263 24 C 2.461847 6.697399 8.586071 5.409885 5.568063 25 C 6.400852 1.327376 1.358438 11.656254 4.163059 26 C 3.755695 7.883822 9.659743 4.843554 6.864711 27 C 2.838255 6.471463 8.542971 4.846807 5.615133 28 C 4.892333 8.724880 10.565952 3.518451 7.959418 29 C 4.226365 7.468010 9.551930 3.521239 6.906411 30 C 5.089077 8.545896 10.523542 2.596356 7.985695 31 C 6.487331 9.668064 11.648433 1.163970 9.303086 32 H 3.334677 5.010473 6.143779 10.966605 2.150742 33 H 2.933021 2.742839 4.174207 9.418348 2.165306 34 H 4.045904 3.318163 3.932662 11.087484 2.198709 35 H 2.826217 5.329315 7.218626 9.362323 2.845344 36 H 4.087162 5.565237 7.048313 11.108716 2.785482 37 H 3.283414 6.432118 8.037183 10.194965 3.518417 38 H 3.789545 1.955364 4.093503 9.699037 1.947386 39 H 5.312555 3.618571 5.026589 11.573659 2.720134 40 H 7.600214 6.119320 5.845832 15.090238 4.741282 41 H 7.617601 5.381891 5.939584 14.049534 4.727915 42 H 6.399726 3.239110 2.152531 12.829250 4.032851 43 H 3.362963 7.398798 8.745730 7.767972 5.879042 44 H 7.108884 2.106050 2.152872 11.809202 5.000805 45 H 4.118725 8.312852 9.932525 5.643974 7.164548 46 H 2.455531 5.721265 7.879301 5.665598 4.826111 47 H 5.858999 9.678166 11.441976 3.498389 8.941524 48 H 4.854202 7.586945 9.732345 3.503402 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176883 3.117257 1.397962 3.856927 4.507794 17 C 3.586202 3.662133 1.400478 3.651908 4.947125 18 C 3.693103 4.459645 5.944432 4.303328 2.231790 19 C 4.458001 4.424020 2.457947 4.878294 5.847117 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663141 6.170619 5.464747 22 C 3.934239 4.625564 6.236001 4.770284 2.452552 23 C 5.091410 5.112154 2.804804 5.214095 6.554169 24 C 4.957893 5.563961 7.076569 5.360069 3.595841 25 C 5.686743 3.495986 4.290465 6.627011 6.184582 26 C 6.194405 6.714457 8.378520 6.636033 4.748974 27 C 5.233977 5.791956 7.081820 5.410631 4.130384 28 C 7.386267 7.832949 9.479921 7.714783 5.997410 29 C 6.598499 7.055429 8.351330 6.685470 5.518910 30 C 7.568436 7.989987 9.476286 7.744372 6.327922 31 C 8.945428 9.309610 10.775918 9.054213 7.741596 32 H 1.093659 2.838213 2.639254 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796261 3.771561 39 H 3.774077 3.895028 2.132919 3.656859 4.977993 40 H 5.167468 5.105776 3.433306 5.655371 6.482979 41 H 5.645317 5.738287 3.432395 5.414086 7.059276 42 H 5.129774 2.887603 3.960046 6.446130 5.647554 43 H 4.968836 5.511732 7.240146 5.807233 3.512404 44 H 6.537439 4.479823 5.093922 7.346990 7.024442 45 H 6.384034 6.906529 8.651695 6.939515 4.881947 46 H 4.577292 5.181778 6.231815 4.653676 3.718300 47 H 8.327268 8.741136 10.466003 8.688287 6.895609 48 H 7.057958 7.474659 8.593900 7.015672 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866497 0.000000 19 C 1.387567 2.790647 8.032032 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800900 4.352644 6.837759 4.569121 5.043400 22 C 6.691865 7.346469 1.374757 8.042660 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844905 1.474388 9.298041 9.216257 25 C 4.952647 4.418291 7.270846 5.637828 5.159939 26 C 9.160854 9.208745 2.518006 10.530109 10.575909 27 C 8.135044 7.619915 2.489249 9.445296 8.997572 28 C 10.354923 10.202237 3.790253 11.718131 11.583956 29 C 9.456145 8.788647 3.771493 10.750173 10.157293 30 C 10.496201 10.022484 4.287725 11.826987 11.402484 31 C 11.842532 11.241080 5.720094 13.159601 12.612413 32 H 2.750741 3.857305 4.323177 3.978585 4.823995 33 H 4.149829 4.513289 3.628371 5.486151 5.771441 34 H 2.902044 4.139859 4.791173 4.181590 5.135332 35 H 4.588928 3.870989 4.121353 5.613339 5.026834 36 H 3.402006 3.024751 5.370348 4.186848 3.872567 37 H 4.571194 4.651744 4.315643 5.534683 5.600019 38 H 4.050795 2.940721 4.957540 5.114392 4.265024 39 H 3.355168 1.083172 6.667186 3.873757 2.151364 40 H 2.155750 3.873558 8.676210 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721619 4.830638 7.109788 4.414802 5.398655 43 H 7.612520 8.387924 2.218439 8.951156 9.636122 44 H 5.844303 4.979469 7.978423 6.428707 5.631606 45 H 9.289289 9.603519 2.749891 10.658828 10.943137 46 H 7.369388 6.657681 2.675478 8.636589 8.025445 47 H 11.288148 11.233560 4.665551 12.659239 12.613419 48 H 9.790293 8.865469 4.638583 11.031538 10.203241 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116593 8.889544 0.000000 24 C 7.804302 2.546450 9.844817 0.000000 25 C 2.096058 7.722289 5.704810 7.931749 0.000000 26 C 8.866433 3.040588 11.151277 1.406466 9.065466 27 C 7.928728 3.785777 9.802043 1.406135 7.695600 28 C 9.885557 4.426587 12.256476 2.431518 9.867157 29 C 9.051153 4.970839 11.038164 2.431243 8.620532 30 C 9.976750 5.237713 12.213621 2.813532 9.671269 31 C 11.193327 6.646524 13.486261 4.245917 10.733937 32 H 4.986680 4.229907 4.847643 5.704626 6.082912 33 H 3.212807 3.871119 6.152574 4.633055 3.882065 34 H 2.658149 4.642354 5.125875 6.040112 4.151326 35 H 6.441963 4.883770 5.769504 4.927687 6.570755 36 H 6.205533 5.795620 4.359814 6.424047 6.645258 37 H 7.051433 4.633137 5.967355 5.385288 7.643519 38 H 3.709967 5.718068 5.167904 5.629192 3.182081 39 H 4.733812 7.337596 3.378697 7.476984 4.359051 40 H 5.075421 8.535153 2.164662 10.006485 6.379546 41 H 5.829384 9.484965 2.145790 9.896381 5.632465 42 H 1.080850 6.991689 5.196262 8.194215 3.154959 43 H 7.673280 1.079819 9.861366 2.953571 8.536805 44 H 3.140449 8.543302 6.307216 8.497085 1.081039 45 H 9.046877 2.744147 11.396697 2.166607 9.473547 46 H 7.308829 4.047836 8.896047 2.148702 6.968552 47 H 10.748543 5.087279 13.247579 3.414328 10.789988 48 H 9.353614 5.911642 11.188432 3.414062 8.691016 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733626 4.909794 6.823678 6.145399 7.008898 34 H 7.083196 6.476371 8.293744 7.780477 8.610060 35 H 6.262569 4.725531 7.206758 5.914068 7.064967 36 H 7.717629 6.398430 8.780446 7.641859 8.755379 37 H 6.541051 5.591894 7.645936 6.848156 7.787936 38 H 6.965582 5.254144 7.809369 6.323625 7.537068 39 H 8.870152 7.072741 9.756057 8.149010 9.442413 40 H 11.179347 10.263179 12.416466 11.595526 12.615825 41 H 11.280762 9.549392 12.217300 10.632502 11.929670 42 H 9.188325 8.482234 10.289079 9.661923 10.512505 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627882 8.110072 10.315980 8.910197 9.992695 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271139 0.000000 34 H 9.969284 2.632001 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102766 2.483431 4.864426 4.903143 1.774367 38 H 8.700173 4.050711 2.602132 3.472969 3.491863 39 H 10.592178 4.314122 4.552819 4.598601 3.559430 40 H 13.975276 4.506077 6.160860 4.660339 6.484497 41 H 13.077550 5.801480 6.627301 6.136240 5.586591 42 H 11.776149 4.948300 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722179 5.433226 5.936487 44 H 10.955821 7.016599 4.777117 5.203772 7.172627 45 H 4.590951 6.867875 5.948258 7.113267 6.724878 46 H 4.608234 5.582586 4.415884 5.965841 3.871678 47 H 2.679506 8.980835 7.715753 9.136424 8.224872 48 H 2.681522 8.061399 6.627424 8.296562 6.131066 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830393 0.000000 39 H 3.164187 4.713444 2.454633 0.000000 40 H 4.993427 6.183439 6.090260 4.956631 0.000000 41 H 4.535135 6.302393 4.815641 2.503486 4.302640 42 H 6.467758 7.226499 4.536983 5.388227 4.703641 43 H 6.827653 5.588285 6.718537 8.400804 9.375083 44 H 7.335239 8.394378 3.709960 4.758053 7.205005 45 H 8.026168 6.748396 7.500501 9.376264 11.218922 46 H 5.569745 4.982397 4.337236 6.054037 9.507597 47 H 9.765333 8.558198 8.841828 10.813932 13.319399 48 H 7.888263 7.263594 6.398474 8.119456 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666846 0.000000 44 H 5.920342 4.170250 9.359242 0.000000 45 H 11.718158 9.245999 2.271321 10.118256 0.000000 46 H 8.531357 7.927023 4.798476 7.359575 4.300288 47 H 13.268176 11.104804 4.721838 11.245017 2.456555 48 H 10.575611 10.055111 6.354240 8.860041 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694284 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564905848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2051 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2264 2131. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000266 -0.000001064 -0.000000643 2 9 0.000000232 -0.000000809 -0.000000420 3 9 0.000000075 -0.000000092 -0.000000119 4 8 0.000000082 0.000000467 0.000000103 5 7 -0.000000140 -0.000000367 0.000000542 6 7 0.000000293 -0.000000069 -0.000000419 7 7 -0.000000141 0.000000046 0.000000947 8 7 -0.000000335 -0.000000446 0.000001429 9 7 -0.000000016 0.000001239 0.000000059 10 6 0.000000020 0.000000002 -0.000000112 11 6 0.000000147 -0.000000158 -0.000000477 12 6 -0.000000075 -0.000000463 0.000000362 13 6 0.000000009 -0.000000095 0.000000279 14 6 0.000000136 0.000000238 -0.000000733 15 6 -0.000000051 0.000000016 -0.000000250 16 6 0.000000033 -0.000000526 0.000000078 17 6 -0.000000097 0.000000316 -0.000000143 18 6 0.000000244 -0.000000250 -0.000000408 19 6 0.000000150 -0.000000468 -0.000000199 20 6 -0.000000076 0.000000307 -0.000000028 21 6 -0.000000254 -0.000000616 0.000001133 22 6 0.000000125 -0.000000316 -0.000000531 23 6 -0.000000051 -0.000000104 -0.000000033 24 6 0.000000013 0.000000099 -0.000000306 25 6 -0.000000255 -0.000000282 0.000001349 26 6 -0.000000067 -0.000000037 -0.000000318 27 6 -0.000000006 0.000000533 0.000000009 28 6 0.000000084 0.000000237 -0.000000182 29 6 -0.000000167 0.000000874 -0.000000064 30 6 -0.000000059 0.000000684 -0.000000091 31 6 -0.000000174 0.000000952 0.000000067 32 1 0.000000072 -0.000000457 -0.000000581 33 1 -0.000000065 -0.000000416 0.000000358 34 1 -0.000000015 -0.000000808 0.000000263 35 1 0.000000119 0.000000552 -0.000000667 36 1 0.000000139 0.000000308 -0.000000808 37 1 0.000000244 0.000000179 -0.000001097 38 1 -0.000000134 0.000000362 0.000000502 39 1 -0.000000108 0.000000589 0.000000097 40 1 0.000000154 -0.000000772 -0.000000282 41 1 -0.000000068 0.000000613 0.000000062 42 1 -0.000000131 -0.000001041 0.000000922 43 1 0.000000167 -0.000000784 -0.000000537 44 1 -0.000000394 0.000000148 0.000001608 45 1 0.000000151 -0.000000346 -0.000000483 46 1 -0.000000032 0.000000706 -0.000000082 47 1 0.000000074 0.000000126 -0.000000262 48 1 -0.000000123 0.000001190 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001608 RMS 0.000000471 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 0.000000068 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -5.14D-11 DEPred=-9.35D-12 R= 5.49D+00 Trust test= 5.49D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.04660735D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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3.13250 D84 -0.00825 -0.00000 0.00000 -0.00000 -0.00000 -0.00825 D85 0.00109 0.00000 0.00000 0.00001 0.00001 0.00110 D86 -3.13631 0.00000 0.00000 0.00001 0.00001 -3.13630 D87 3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D88 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05555 0.00000 0.00000 0.00003 0.00003 -3.05552 D90 0.08702 0.00000 0.00000 0.00003 0.00003 0.08705 D91 0.09065 0.00000 0.00000 0.00004 0.00004 0.09069 D92 -3.04996 0.00000 0.00000 0.00004 0.00004 -3.04992 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01176 0.00000 0.00000 0.00000 0.00000 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.905010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801147 2.573667 2 9 0 -3.571803 -1.088431 1.762076 3 9 0 -7.055756 -1.114360 -1.388140 4 8 0 -0.881493 0.248945 -1.298834 5 7 0 -2.097699 2.061160 0.693426 6 7 0 1.545451 -1.031311 0.247031 7 7 0 -1.780925 2.763223 -0.430098 8 7 0 -3.429275 3.811262 0.714021 9 7 0 8.644194 1.043171 -1.642075 10 6 0 -1.567085 -0.226783 -0.158143 11 6 0 -0.895875 -1.588487 0.252273 12 6 0 -1.417775 0.807717 0.993748 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813844 -2.555115 -0.943454 15 6 0 0.473757 -1.417736 0.869464 16 6 0 -3.985246 -0.883652 0.479319 17 6 0 -3.549060 -0.283562 -1.777166 18 6 0 2.657255 -1.002420 1.071296 19 6 0 -5.327662 -1.107733 0.209044 20 6 0 -4.888881 -0.495674 -2.100923 21 6 0 -3.082341 2.703244 1.354395 22 6 0 2.414600 -1.387437 2.368537 23 6 0 -5.757331 -0.904320 -1.097016 24 6 0 3.950186 -0.573005 0.507603 25 6 0 -2.610175 3.797927 -0.369608 26 6 0 5.138495 -0.616828 1.258700 27 6 0 4.007940 -0.103720 -0.816652 28 6 0 6.344643 -0.202541 0.711594 29 6 0 5.210079 0.312423 -1.373788 30 6 0 6.390330 0.267277 -0.612925 31 6 0 7.633472 0.695267 -1.181390 32 1 0 -1.542248 -2.027665 1.017397 33 1 0 -0.355616 1.018414 1.134288 34 1 0 -1.835898 0.425659 1.924255 35 1 0 -0.157221 -2.147934 -1.712956 36 1 0 -1.803879 -2.721142 -1.375109 37 1 0 -0.415027 -3.519411 -0.617071 38 1 0 -1.049492 1.210161 -1.366283 39 1 0 -2.849507 0.027229 -2.543519 40 1 0 -6.008117 -1.427824 0.988364 41 1 0 -5.258941 -0.349819 -3.109117 42 1 0 -3.501925 2.336903 2.280666 43 1 0 3.102665 -1.446905 3.198621 44 1 0 -2.616106 4.564910 -1.131414 45 1 0 5.127382 -0.983386 2.279602 46 1 0 3.094386 -0.069966 -1.398041 47 1 0 7.254722 -0.241960 1.300123 48 1 0 5.242804 0.674050 -2.395811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456567 0.000000 3 F 8.782197 4.697070 0.000000 4 O 4.676225 4.288998 6.323615 0.000000 5 N 5.154891 3.637983 6.244932 2.955060 0.000000 6 N 2.575969 5.337126 8.755653 3.149414 4.799499 7 N 6.022561 4.779969 6.616445 2.808074 1.362184 8 N 7.241518 5.012557 6.467782 4.820050 2.199176 9 N 9.388878 12.859337 15.849539 9.564901 11.039888 10 C 3.913958 2.906642 5.694401 1.413340 2.498280 11 C 2.854686 3.112901 6.392174 2.404640 3.867677 12 C 3.742964 2.970781 6.415185 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432296 2.947910 14 C 3.923027 4.132480 6.421447 2.827299 5.063364 15 C 1.768805 4.155929 7.866535 3.052219 4.329675 16 C 5.260093 1.363207 3.601203 3.752051 3.504368 17 C 6.303254 3.629678 3.624705 2.761934 3.702431 18 C 2.554503 6.267833 10.020177 4.439162 5.669029 19 C 6.559974 2.344211 2.353157 4.886992 4.550733 20 C 7.441397 4.124174 2.363510 4.154151 4.704943 21 C 6.039661 3.844811 6.154968 4.231659 1.348581 22 C 1.725638 6.024468 10.191901 5.195342 5.921120 23 C 7.526500 3.603448 1.347137 5.014434 5.039113 24 C 4.000753 7.643277 11.181130 5.223402 6.599263 25 C 7.163519 5.417130 6.703071 4.055500 2.099770 26 C 4.730118 8.737567 12.488117 6.597786 7.736514 27 C 4.997735 8.066721 11.124449 4.925791 6.651756 28 C 6.107512 10.011204 13.594520 7.514166 8.740584 29 C 6.318623 9.429606 12.348547 6.092363 7.793270 30 C 6.798876 10.330666 13.539096 7.304123 8.773323 31 C 8.227312 11.721935 14.801720 8.527463 10.003813 32 H 2.781433 2.357074 6.084365 3.314283 4.139078 33 H 3.353850 3.895738 7.470158 2.605516 2.077627 34 H 3.475207 2.309142 6.371071 3.366068 2.063576 35 H 4.395667 4.985756 6.983092 2.537931 5.222318 36 H 4.792827 3.953887 5.492188 3.110953 5.218772 37 H 3.807222 4.640608 7.104795 3.857836 5.974242 38 H 5.275999 4.629492 6.440426 0.978115 2.462790 39 H 6.519097 4.506057 4.508953 2.339119 3.896139 40 H 6.953438 2.578652 2.616024 5.858763 5.248940 41 H 8.398245 5.207735 2.602850 4.774694 5.501419 42 H 5.941740 3.465073 6.164501 4.902964 2.137105 43 H 2.458085 6.836716 11.150896 6.243118 6.754725 44 H 8.099242 6.422297 7.213218 4.654511 3.141266 45 H 4.460954 8.715199 12.723928 7.101438 7.999188 46 H 4.925314 7.447260 10.203737 3.989882 5.989463 47 H 6.807331 10.869386 14.586899 8.555323 9.650918 48 H 7.140769 9.904123 12.468697 6.236272 8.083962 6 7 8 9 10 6 N 0.000000 7 N 5.091343 0.000000 8 N 6.958196 2.263725 0.000000 9 N 7.633109 10.635346 12.608813 0.000000 10 C 3.240265 3.009954 4.531471 10.396397 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566556 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474081 4.457981 11.854986 1.542537 14 C 3.050493 5.429871 7.079439 10.143482 2.570061 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537542 4.357266 4.733541 12.950511 2.585602 17 C 5.532680 3.771445 4.794575 12.265966 2.559821 18 C 1.384324 6.010964 7.768206 6.884059 4.467458 19 C 6.873643 5.288870 5.296734 14.257132 3.879799 20 C 6.870257 4.803276 5.348276 13.628012 3.857594 21 C 6.048935 2.209455 1.325951 12.216640 3.628887 22 C 2.320137 6.531675 7.994671 7.797481 4.856444 23 C 7.426521 5.450455 5.562051 14.542824 4.347264 24 C 2.461847 6.697413 8.586085 5.409885 5.568066 25 C 6.400861 1.327376 1.358438 11.656272 4.163057 26 C 3.755693 7.883854 9.659779 4.843555 6.864719 27 C 2.838256 6.471456 8.542962 4.846807 5.615129 28 C 4.892332 8.724911 10.565987 3.518451 7.959426 29 C 4.226366 7.468005 9.551924 3.521239 6.906409 30 C 5.089077 8.545910 10.523557 2.596356 7.985698 31 C 6.487330 9.668079 11.648449 1.163970 9.303089 32 H 3.334678 5.010470 6.143775 10.966606 2.150741 33 H 2.933028 2.742840 4.174207 9.418354 2.165306 34 H 4.045907 3.318163 3.932661 11.087487 2.198709 35 H 2.826214 5.329316 7.218627 9.362322 2.845344 36 H 4.087160 5.565234 7.048310 11.108715 2.785481 37 H 3.283411 6.432117 8.037180 10.194963 3.518417 38 H 3.789553 1.955362 4.093502 9.699046 1.947386 39 H 5.312564 3.618574 5.026589 11.573673 2.720137 40 H 7.600210 6.119318 5.845829 15.090237 4.741281 41 H 7.617606 5.381893 5.939584 14.049549 4.727916 42 H 6.399731 3.239110 2.152532 12.829258 4.032850 43 H 3.362963 7.398799 8.745730 7.767971 5.879041 44 H 7.108893 2.106050 2.152872 11.809225 5.000802 45 H 4.118722 8.312897 9.932576 5.643975 7.164561 46 H 2.455534 5.721235 7.879269 5.665598 4.826101 47 H 5.858997 9.678208 11.442024 3.498389 8.941535 48 H 4.854203 7.586926 9.732323 3.503402 7.224489 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927610 3.098629 0.000000 15 C 1.511943 2.923351 3.896610 2.497643 0.000000 16 C 3.176878 3.117254 1.397962 3.856924 4.507789 17 C 3.586202 3.662134 1.400478 3.651908 4.947126 18 C 3.693102 4.459650 5.944434 4.303326 2.231790 19 C 4.457996 4.424017 2.457947 4.878290 5.847112 20 C 4.761919 4.829533 2.447150 4.710303 6.199297 21 C 4.941079 2.548306 3.663139 6.170618 5.464747 22 C 3.934239 4.625565 6.236000 4.770284 2.452552 23 C 5.091406 5.112153 2.804804 5.214093 6.554166 24 C 4.957893 5.563968 7.076572 5.360066 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194403 6.714477 8.378526 6.636021 4.748972 27 C 5.233979 5.791946 7.081819 5.410639 4.130384 28 C 7.386265 7.832966 9.479928 7.714773 5.997410 29 C 6.598500 7.055422 8.351330 6.685477 5.518911 30 C 7.568435 7.989992 9.476290 7.744371 6.327921 31 C 8.945428 9.309616 10.775921 9.054212 7.741596 32 H 1.093659 2.838211 2.639250 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587048 34 H 2.781358 1.089330 2.839845 4.260676 3.137704 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038337 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796263 3.771563 39 H 3.774078 3.895031 2.132920 3.656861 4.977997 40 H 5.167462 5.105772 3.433306 5.655367 6.482972 41 H 5.645316 5.738288 3.432396 5.414085 7.059276 42 H 5.129772 2.887603 3.960045 6.446128 5.647552 43 H 4.968837 5.511730 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093917 7.346988 7.024444 45 H 6.384030 6.906559 8.651703 6.939495 4.881944 46 H 4.577294 5.181754 6.231809 4.653695 3.718301 47 H 8.327266 8.741161 10.466012 8.688273 6.895608 48 H 7.057960 7.474643 8.593897 7.015685 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866501 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800897 4.352644 6.837766 4.569118 5.043400 22 C 6.691859 7.346471 1.374756 8.042653 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844911 1.474387 9.298039 9.216262 25 C 4.952644 4.418289 7.270857 5.637825 5.159938 26 C 9.160855 9.208754 2.518006 10.530109 10.575916 27 C 8.135038 7.619920 2.489249 9.445293 8.997578 28 C 10.354925 10.202247 3.790253 11.718132 11.583965 29 C 9.456141 8.788653 3.771492 10.750171 10.157300 30 C 10.496200 10.022493 4.287724 11.826987 11.402493 31 C 11.842531 11.241089 5.720094 13.159602 12.612423 32 H 2.750732 3.857301 4.323177 3.978576 4.823988 33 H 4.149826 4.513291 3.628378 5.486148 5.771443 34 H 2.902040 4.139859 4.791176 4.181586 5.135330 35 H 4.588928 3.870992 4.121351 5.613338 5.026837 36 H 3.402004 3.024748 5.370346 4.186845 3.872564 37 H 4.571188 4.651742 4.315639 5.534677 5.600016 38 H 4.050796 2.940727 4.957547 5.114394 4.265030 39 H 3.355168 1.083172 6.667195 3.873757 2.151364 40 H 2.155750 3.873558 8.676204 1.082967 3.415448 41 H 3.845016 2.168451 8.975963 3.404313 1.083824 42 H 3.721616 4.830638 7.109793 4.414799 5.398654 43 H 7.612512 8.387924 2.218439 8.951147 9.636120 44 H 5.844299 4.979466 7.978435 6.428705 5.631604 45 H 9.289293 9.603529 2.749890 10.658828 10.943144 46 H 7.369379 6.657682 2.675478 8.636583 8.025448 47 H 11.288152 11.233572 4.665551 12.659242 12.613429 48 H 9.790287 8.865474 4.638582 11.031535 10.203248 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116591 8.889539 0.000000 24 C 7.804313 2.546449 9.844818 0.000000 25 C 2.096058 7.722293 5.704808 7.931764 0.000000 26 C 8.866463 3.040589 11.151281 1.406465 9.065502 27 C 7.928717 3.785775 9.802044 1.406135 7.695592 28 C 9.885585 4.426587 12.256481 2.431518 9.867193 29 C 9.051145 4.970837 11.038167 2.431243 8.620527 30 C 9.976762 5.237712 12.213626 2.813532 9.671287 31 C 11.193338 6.646523 13.486267 4.245917 10.733955 32 H 4.986677 4.229908 4.847635 5.704626 6.082908 33 H 3.212807 3.871122 6.152573 4.633063 3.882066 34 H 2.658149 4.642352 5.125872 6.040116 4.151326 35 H 6.441964 4.883770 5.769505 4.927684 6.570756 36 H 6.205531 5.795621 4.359812 6.424045 6.645254 37 H 7.051431 4.633137 5.967350 5.385284 7.643517 38 H 3.709967 5.718070 5.167909 5.629201 3.182079 39 H 4.733814 7.337602 3.378697 7.476994 4.359051 40 H 5.075418 8.535143 2.164661 10.006480 6.379543 41 H 5.829384 9.484966 2.145790 9.896388 5.632465 42 H 1.080850 6.991688 5.196260 8.194223 3.154959 43 H 7.673278 1.079819 9.861360 2.953570 8.536807 44 H 3.140449 8.543307 6.307215 8.497102 1.081039 45 H 9.046922 2.744149 11.396700 2.166607 9.473598 46 H 7.308799 4.047833 8.896047 2.148702 6.968521 47 H 10.748583 5.087279 13.247585 3.414328 10.790036 48 H 9.353593 5.911640 11.188435 3.414062 8.690995 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733650 4.909783 6.823699 6.145390 7.008905 34 H 7.083212 6.476361 8.293758 7.780468 8.610063 35 H 6.262557 4.725540 7.206748 5.914076 7.064965 36 H 7.717619 6.398438 8.780437 7.641866 8.755378 37 H 6.541033 5.591906 7.645921 6.848166 7.787933 38 H 6.965601 5.254140 7.809387 6.323623 7.537077 39 H 8.870166 7.072750 9.756072 8.149020 9.442426 40 H 11.179345 10.263173 12.416464 11.595522 12.615823 41 H 11.280771 9.549400 12.217311 10.632512 11.929682 42 H 9.188351 8.482222 10.289104 9.661913 10.512514 43 H 2.932052 4.329675 4.271319 5.333231 5.317429 44 H 9.627922 8.110065 10.316021 8.910194 9.992716 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271140 0.000000 34 H 9.969287 2.631999 1.779506 0.000000 35 H 8.310310 3.063919 4.262854 4.761370 0.000000 36 H 10.038574 2.504685 4.730625 4.559515 1.776004 37 H 9.102763 2.483430 4.864427 4.903141 1.774367 38 H 8.700182 4.050710 2.602131 3.472969 3.491866 39 H 10.592191 4.314120 4.552824 4.598603 3.559435 40 H 13.975274 4.506066 6.160856 4.660333 6.484495 41 H 13.077563 5.801473 6.627304 6.136239 5.586595 42 H 11.776157 4.948296 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722179 5.433222 5.936488 44 H 10.955842 7.016595 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948295 7.113293 6.724858 46 H 4.608234 5.582589 4.415855 5.965818 3.871701 47 H 2.679506 8.980833 7.715781 9.136445 8.224857 48 H 2.681522 8.061401 6.627404 8.296547 6.131081 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830395 0.000000 39 H 3.164184 4.713444 2.454641 0.000000 40 H 4.993425 6.183431 6.090261 4.956631 0.000000 41 H 4.535131 6.302390 4.815649 2.503486 4.302640 42 H 6.467756 7.226496 4.536983 5.388228 4.703637 43 H 6.827654 5.588286 6.718538 8.400809 9.375071 44 H 7.335233 8.394376 3.709958 4.758052 7.205002 45 H 8.026150 6.748365 7.500526 9.376278 11.218920 46 H 5.569763 4.982425 4.337217 6.054042 9.507590 47 H 9.765319 8.558175 8.841852 10.813949 13.319398 48 H 7.888276 7.263614 6.398463 8.119464 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666841 0.000000 44 H 5.920342 4.170250 9.359245 0.000000 45 H 11.718166 9.246041 2.271327 10.118311 0.000000 46 H 8.531364 7.926993 4.798472 7.359543 4.300287 47 H 13.268188 11.104840 4.721840 11.245071 2.456556 48 H 10.575622 10.055089 6.354236 8.860020 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565403179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3163 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000146 -0.000000469 -0.000000510 2 9 0.000000017 -0.000000897 0.000000001 3 9 0.000000010 -0.000000088 -0.000000119 4 8 -0.000000226 0.000000235 0.000000179 5 7 -0.000000128 -0.000000425 0.000000996 6 7 -0.000000126 0.000000163 -0.000000278 7 7 -0.000000345 -0.000000034 0.000001041 8 7 -0.000000221 -0.000000536 0.000001314 9 7 -0.000000245 0.000001166 0.000000160 10 6 -0.000000004 -0.000000138 0.000000130 11 6 0.000000103 -0.000000154 -0.000000449 12 6 -0.000000006 -0.000000402 0.000000316 13 6 0.000000035 -0.000000064 -0.000000342 14 6 0.000000186 0.000000254 -0.000000823 15 6 0.000000294 -0.000000553 -0.000000643 16 6 0.000000099 -0.000000404 -0.000000362 17 6 0.000000020 0.000000297 0.000000233 18 6 -0.000000025 -0.000000036 -0.000000332 19 6 0.000000019 -0.000000490 -0.000000144 20 6 0.000000006 0.000000308 0.000000063 21 6 -0.000000098 -0.000000749 0.000000875 22 6 0.000000225 -0.000000877 -0.000000478 23 6 0.000000105 -0.000000071 -0.000000144 24 6 0.000000087 0.000000179 -0.000000242 25 6 -0.000000367 0.000000130 0.000001342 26 6 0.000000207 0.000000001 -0.000000336 27 6 -0.000000040 0.000000614 -0.000000241 28 6 -0.000000027 0.000000272 -0.000000261 29 6 0.000000011 0.000000819 0.000000015 30 6 -0.000000030 0.000000701 -0.000000060 31 6 -0.000000029 0.000000990 -0.000000003 32 1 0.000000292 -0.000000447 -0.000000589 33 1 -0.000000039 -0.000000381 0.000000391 34 1 0.000000055 -0.000000730 0.000000188 35 1 0.000000095 0.000000540 -0.000000665 36 1 0.000000182 0.000000309 -0.000000797 37 1 0.000000247 0.000000157 -0.000001114 38 1 -0.000000154 0.000000361 0.000000413 39 1 -0.000000057 0.000000635 0.000000150 40 1 0.000000112 -0.000000799 -0.000000228 41 1 -0.000000078 0.000000605 0.000000089 42 1 -0.000000108 -0.000000992 0.000000882 43 1 0.000000231 -0.000000829 -0.000000535 44 1 -0.000000392 0.000000186 0.000001595 45 1 0.000000123 -0.000000355 -0.000000404 46 1 -0.000000054 0.000000680 -0.000000087 47 1 0.000000029 0.000000141 -0.000000267 48 1 -0.000000139 0.000001179 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001595 RMS 0.000000471 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 0.000000072 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 1.05D-11 DEPred=-9.91D-12 R=-1.06D+00 Trust test=-1.06D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-7.01582935D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00390 0.00000 0.00000 0.00001 0.00001 -0.00389 D4 3.13391 0.00000 0.00000 0.00001 0.00001 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 -0.00000 0.00000 0.00000 0.00000 -0.70597 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99644 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 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3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.094553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801156 2.573665 2 9 0 -3.571814 -1.088436 1.762075 3 9 0 -7.055757 -1.114343 -1.388153 4 8 0 -0.881493 0.248939 -1.298829 5 7 0 -2.097693 2.061156 0.693434 6 7 0 1.545449 -1.031313 0.247031 7 7 0 -1.780916 2.763221 -0.430088 8 7 0 -3.429263 3.811262 0.714032 9 7 0 8.644187 1.043179 -1.642082 10 6 0 -1.567085 -0.226789 -0.158139 11 6 0 -0.895876 -1.588495 0.252273 12 6 0 -1.417773 0.807710 0.993753 13 6 0 -3.056457 -0.467854 -0.479198 14 6 0 -0.813847 -2.555119 -0.943456 15 6 0 0.473756 -1.417744 0.869463 16 6 0 -3.985251 -0.883653 0.479316 17 6 0 -3.549056 -0.283557 -1.777165 18 6 0 2.657253 -1.002422 1.071295 19 6 0 -5.327667 -1.107728 0.209036 20 6 0 -4.888877 -0.495663 -2.100927 21 6 0 -3.082333 2.703241 1.354403 22 6 0 2.414601 -1.387449 2.368534 23 6 0 -5.757331 -0.904309 -1.097024 24 6 0 3.950183 -0.573003 0.507601 25 6 0 -2.610162 3.797928 -0.369596 26 6 0 5.138486 -0.616789 1.258709 27 6 0 4.007941 -0.103750 -0.816665 28 6 0 6.344633 -0.202501 0.711602 29 6 0 5.210079 0.312393 -1.373803 30 6 0 6.390325 0.267283 -0.612929 31 6 0 7.633466 0.695274 -1.181396 32 1 0 -1.542248 -2.027673 1.017398 33 1 0 -0.355613 1.018404 1.134294 34 1 0 -1.835897 0.425651 1.924260 35 1 0 -0.157225 -2.147936 -1.712958 36 1 0 -1.803882 -2.721146 -1.375109 37 1 0 -0.415028 -3.519417 -0.617076 38 1 0 -1.049490 1.210155 -1.366277 39 1 0 -2.849500 0.027235 -2.543514 40 1 0 -6.008126 -1.427818 0.988354 41 1 0 -5.258934 -0.349803 -3.109122 42 1 0 -3.501920 2.336899 2.280673 43 1 0 3.102668 -1.446923 3.198616 44 1 0 -2.616089 4.564914 -1.131399 45 1 0 5.127371 -0.983318 2.279622 46 1 0 3.094391 -0.070023 -1.398062 47 1 0 7.254708 -0.241891 1.300140 48 1 0 5.242808 0.673994 -2.395835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456580 0.000000 3 F 8.782205 4.697069 0.000000 4 O 4.676223 4.289001 6.323610 0.000000 5 N 5.154888 3.637987 6.244933 2.955061 0.000000 6 N 2.575968 5.337134 8.755653 3.149409 4.799492 7 N 6.022557 4.779974 6.616444 2.808075 1.362184 8 N 7.241516 5.012560 6.467784 4.820051 2.199176 9 N 9.388879 12.859345 15.849531 9.564896 11.039878 10 C 3.913956 2.906646 5.694401 1.413339 2.498281 11 C 2.854686 3.112909 6.392178 2.404639 3.867678 12 C 3.742962 2.970787 6.415187 2.419867 1.457261 13 C 5.059764 2.382020 4.151933 2.432294 2.947912 14 C 3.923028 4.132486 6.421450 2.827297 5.063365 15 C 1.768805 4.155940 7.866540 3.052216 4.329675 16 C 5.260100 1.363208 3.601203 3.752050 3.504371 17 C 6.303254 3.629678 3.624705 2.761929 3.702431 18 C 2.554503 6.267843 10.020178 4.439158 5.669021 19 C 6.559983 2.344210 2.353157 4.886990 4.550736 20 C 7.441399 4.124174 2.363510 4.154145 4.704942 21 C 6.039660 3.844814 6.154969 4.231659 1.348581 22 C 1.725638 6.024481 10.191907 5.195340 5.921117 23 C 7.526507 3.603447 1.347137 5.014429 5.039114 24 C 4.000754 7.643285 11.181129 5.223397 6.599252 25 C 7.163515 5.417134 6.703072 4.055502 2.099770 26 C 4.730119 8.737571 12.488114 6.597776 7.736486 27 C 4.997736 8.066733 11.124446 4.925793 6.651765 28 C 6.107512 10.011208 13.594516 7.514156 8.740557 29 C 6.318623 9.429618 12.348543 6.092364 7.793277 30 C 6.798877 10.330674 13.539091 7.304118 8.773313 31 C 8.227313 11.721942 14.801714 8.527458 10.003803 32 H 2.781433 2.357084 6.084375 3.314283 4.139081 33 H 3.353845 3.895745 7.470159 2.605517 2.077626 34 H 3.475207 2.309149 6.371075 3.366068 2.063575 35 H 4.395668 4.985761 6.983091 2.537928 5.222317 36 H 4.792828 3.953890 5.492192 3.110952 5.218774 37 H 3.807225 4.640616 7.104802 3.857833 5.974243 38 H 5.275996 4.629495 6.440420 0.978115 2.462791 39 H 6.519093 4.506057 4.508953 2.339111 3.896136 40 H 6.953450 2.578651 2.616024 5.858761 5.248943 41 H 8.398247 5.207735 2.602850 4.774687 5.501417 42 H 5.941741 3.465075 6.164504 4.902964 2.137105 43 H 2.458085 6.836730 11.150904 6.243117 6.754725 44 H 8.099238 6.422302 7.213219 4.654513 3.141266 45 H 4.460954 8.715200 12.723927 7.101423 7.999147 46 H 4.925316 7.447276 10.203735 3.989892 5.989492 47 H 6.807331 10.869388 14.586894 8.555310 9.650882 48 H 7.140770 9.904137 12.468691 6.236278 8.083981 6 7 8 9 10 6 N 0.000000 7 N 5.091334 0.000000 8 N 6.958188 2.263724 0.000000 9 N 7.633109 10.635331 12.608797 0.000000 10 C 3.240261 3.009956 4.531472 10.396393 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566551 2.446062 3.625694 10.404140 1.555421 13 C 4.692806 3.474084 4.457984 11.854982 1.542537 14 C 3.050495 5.429872 7.079441 10.143483 2.570062 15 C 1.298182 4.924718 6.526885 8.894939 2.576698 16 C 5.537545 4.357269 4.733544 12.950511 2.585603 17 C 5.532675 3.771444 4.794576 12.265956 2.559820 18 C 1.384325 6.010954 7.768196 6.884059 4.467455 19 C 6.873646 5.288872 5.296737 14.257130 3.879800 20 C 6.870253 4.803275 5.348278 13.628001 3.857592 21 C 6.048928 2.209455 1.325951 12.216629 3.628888 22 C 2.320137 6.531670 7.994668 7.797482 4.856443 23 C 7.426521 5.450455 5.562054 14.542817 4.347263 24 C 2.461847 6.697399 8.586071 5.409885 5.568063 25 C 6.400852 1.327376 1.358438 11.656253 4.163060 26 C 3.755694 7.883821 9.659743 4.843554 6.864710 27 C 2.838255 6.471463 8.542971 4.846807 5.615133 28 C 4.892333 8.724879 10.565952 3.518451 7.959418 29 C 4.226365 7.468010 9.551930 3.521239 6.906411 30 C 5.089077 8.545895 10.523541 2.596356 7.985695 31 C 6.487331 9.668064 11.648433 1.163970 9.303086 32 H 3.334677 5.010474 6.143779 10.966605 2.150742 33 H 2.933021 2.742839 4.174207 9.418348 2.165306 34 H 4.045904 3.318163 3.932662 11.087484 2.198709 35 H 2.826217 5.329314 7.218626 9.362323 2.845343 36 H 4.087162 5.565237 7.048314 11.108716 2.785482 37 H 3.283414 6.432118 8.037183 10.194965 3.518417 38 H 3.789545 1.955364 4.093503 9.699037 1.947386 39 H 5.312555 3.618571 5.026589 11.573658 2.720134 40 H 7.600215 6.119321 5.845832 15.090238 4.741282 41 H 7.617601 5.381890 5.939585 14.049533 4.727915 42 H 6.399726 3.239110 2.152531 12.829250 4.032851 43 H 3.362963 7.398797 8.745730 7.767972 5.879041 44 H 7.108883 2.106050 2.152872 11.809201 5.000805 45 H 4.118725 8.312852 9.932524 5.643974 7.164548 46 H 2.455531 5.721264 7.879301 5.665598 4.826111 47 H 5.858999 9.678166 11.441976 3.498389 8.941524 48 H 4.854202 7.586945 9.732345 3.503402 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896612 2.497643 0.000000 16 C 3.176883 3.117258 1.397962 3.856927 4.507795 17 C 3.586202 3.662133 1.400478 3.651908 4.947124 18 C 3.693103 4.459645 5.944432 4.303328 2.231790 19 C 4.458002 4.424020 2.457947 4.878294 5.847118 20 C 4.761921 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663141 6.170619 5.464747 22 C 3.934239 4.625564 6.236001 4.770284 2.452552 23 C 5.091410 5.112154 2.804804 5.214095 6.554169 24 C 4.957893 5.563961 7.076569 5.360069 3.595841 25 C 5.686743 3.495986 4.290465 6.627011 6.184582 26 C 6.194405 6.714457 8.378520 6.636033 4.748974 27 C 5.233977 5.791955 7.081820 5.410631 4.130384 28 C 7.386267 7.832949 9.479921 7.714782 5.997410 29 C 6.598499 7.055429 8.351330 6.685470 5.518910 30 C 7.568436 7.989987 9.476286 7.744372 6.327922 31 C 8.945428 9.309610 10.775917 9.054213 7.741596 32 H 1.093659 2.838213 2.639255 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781359 1.089329 2.839847 4.260678 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038340 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796261 3.771561 39 H 3.774077 3.895028 2.132919 3.656859 4.977992 40 H 5.167468 5.105776 3.433306 5.655372 6.482980 41 H 5.645317 5.738287 3.432395 5.414086 7.059275 42 H 5.129774 2.887603 3.960047 6.446130 5.647554 43 H 4.968836 5.511731 7.240146 5.807233 3.512404 44 H 6.537439 4.479823 5.093922 7.346990 7.024442 45 H 6.384033 6.906529 8.651695 6.939515 4.881947 46 H 4.577292 5.181778 6.231814 4.653676 3.718300 47 H 8.327268 8.741136 10.466003 8.688287 6.895609 48 H 7.057958 7.474659 8.593899 7.015672 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866496 0.000000 19 C 1.387567 2.790647 8.032032 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800900 4.352644 6.837759 4.569121 5.043401 22 C 6.691866 7.346469 1.374757 8.042661 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941563 7.844904 1.474388 9.298042 9.216256 25 C 4.952648 4.418291 7.270845 5.637828 5.159939 26 C 9.160854 9.208744 2.518006 10.530109 10.575909 27 C 8.135044 7.619915 2.489249 9.445296 8.997572 28 C 10.354923 10.202236 3.790253 11.718131 11.583955 29 C 9.456145 8.788647 3.771493 10.750173 10.157292 30 C 10.496201 10.022484 4.287725 11.826987 11.402484 31 C 11.842532 11.241079 5.720094 13.159601 12.612412 32 H 2.750742 3.857305 4.323177 3.978586 4.823995 33 H 4.149830 4.513289 3.628370 5.486152 5.771441 34 H 2.902044 4.139859 4.791173 4.181591 5.135332 35 H 4.588929 3.870988 4.121353 5.613339 5.026834 36 H 3.402006 3.024751 5.370348 4.186848 3.872567 37 H 4.571194 4.651744 4.315643 5.534684 5.600020 38 H 4.050795 2.940721 4.957540 5.114391 4.265023 39 H 3.355168 1.083172 6.667186 3.873757 2.151364 40 H 2.155750 3.873558 8.676211 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721619 4.830638 7.109788 4.414803 5.398655 43 H 7.612520 8.387923 2.218439 8.951156 9.636122 44 H 5.844304 4.979469 7.978423 6.428708 5.631606 45 H 9.289290 9.603519 2.749891 10.658828 10.943136 46 H 7.369388 6.657681 2.675478 8.636589 8.025445 47 H 11.288148 11.233560 4.665551 12.659240 12.613418 48 H 9.790293 8.865469 4.638583 11.031538 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116593 8.889544 0.000000 24 C 7.804302 2.546449 9.844817 0.000000 25 C 2.096058 7.722288 5.704810 7.931749 0.000000 26 C 8.866433 3.040588 11.151277 1.406466 9.065465 27 C 7.928728 3.785777 9.802042 1.406135 7.695600 28 C 9.885556 4.426587 12.256476 2.431518 9.867157 29 C 9.051152 4.970839 11.038164 2.431243 8.620531 30 C 9.976750 5.237713 12.213621 2.813532 9.671269 31 C 11.193327 6.646524 13.486261 4.245917 10.733937 32 H 4.986681 4.229907 4.847644 5.704626 6.082913 33 H 3.212807 3.871119 6.152574 4.633055 3.882065 34 H 2.658149 4.642354 5.125875 6.040112 4.151326 35 H 6.441963 4.883770 5.769504 4.927687 6.570755 36 H 6.205533 5.795621 4.359815 6.424047 6.645259 37 H 7.051433 4.633137 5.967356 5.385287 7.643519 38 H 3.709967 5.718067 5.167904 5.629192 3.182081 39 H 4.733812 7.337595 3.378697 7.476983 4.359051 40 H 5.075421 8.535154 2.164662 10.006485 6.379546 41 H 5.829384 9.484965 2.145790 9.896380 5.632465 42 H 1.080850 6.991689 5.196263 8.194215 3.154959 43 H 7.673280 1.079819 9.861366 2.953571 8.536804 44 H 3.140449 8.543301 6.307217 8.497084 1.081039 45 H 9.046877 2.744147 11.396697 2.166607 9.473546 46 H 7.308829 4.047836 8.896047 2.148702 6.968552 47 H 10.748543 5.087279 13.247579 3.414328 10.789987 48 H 9.353614 5.911642 11.188432 3.414062 8.691015 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733626 4.909794 6.823678 6.145399 7.008898 34 H 7.083196 6.476371 8.293744 7.780477 8.610060 35 H 6.262569 4.725531 7.206758 5.914068 7.064967 36 H 7.717629 6.398430 8.780446 7.641859 8.755379 37 H 6.541050 5.591893 7.645936 6.848156 7.787936 38 H 6.965582 5.254144 7.809369 6.323625 7.537068 39 H 8.870151 7.072740 9.756056 8.149009 9.442412 40 H 11.179348 10.263179 12.416467 11.595527 12.615826 41 H 11.280761 9.549391 12.217299 10.632501 11.929670 42 H 9.188325 8.482234 10.289079 9.661923 10.512505 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627881 8.110071 10.315980 8.910196 9.992694 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271139 0.000000 34 H 9.969284 2.632001 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559517 1.776004 37 H 9.102765 2.483431 4.864426 4.903143 1.774367 38 H 8.700173 4.050711 2.602132 3.472969 3.491863 39 H 10.592177 4.314122 4.552819 4.598601 3.559429 40 H 13.975277 4.506077 6.160860 4.660339 6.484497 41 H 13.077549 5.801480 6.627301 6.136240 5.586590 42 H 11.776149 4.948300 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722178 5.433226 5.936488 44 H 10.955820 7.016600 4.777117 5.203772 7.172627 45 H 4.590951 6.867875 5.948258 7.113267 6.724878 46 H 4.608234 5.582586 4.415884 5.965841 3.871678 47 H 2.679506 8.980835 7.715753 9.136424 8.224872 48 H 2.681522 8.061399 6.627424 8.296563 6.131066 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830393 0.000000 39 H 3.164187 4.713444 2.454633 0.000000 40 H 4.993427 6.183440 6.090260 4.956631 0.000000 41 H 4.535135 6.302393 4.815641 2.503486 4.302640 42 H 6.467758 7.226499 4.536983 5.388226 4.703642 43 H 6.827653 5.588285 6.718537 8.400804 9.375084 44 H 7.335239 8.394378 3.709960 4.758054 7.205005 45 H 8.026168 6.748396 7.500501 9.376263 11.218923 46 H 5.569745 4.982397 4.337236 6.054036 9.507597 47 H 9.765333 8.558198 8.841828 10.813932 13.319399 48 H 7.888263 7.263593 6.398474 8.119455 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666845 0.000000 44 H 5.920342 4.170250 9.359241 0.000000 45 H 11.718158 9.245999 2.271321 10.118256 0.000000 46 H 8.531356 7.927023 4.798476 7.359574 4.300288 47 H 13.268175 11.104804 4.721837 11.245016 2.456555 48 H 10.575610 10.055111 6.354240 8.860040 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694284 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564810955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000001 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2098. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1518. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2842 2544. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000280 -0.000001129 -0.000000652 2 9 0.000000254 -0.000000802 -0.000000444 3 9 0.000000059 -0.000000096 -0.000000123 4 8 0.000000114 0.000000487 0.000000098 5 7 -0.000000177 -0.000000341 0.000000532 6 7 0.000000286 -0.000000112 -0.000000439 7 7 -0.000000103 0.000000034 0.000000921 8 7 -0.000000341 -0.000000468 0.000001454 9 7 -0.000000036 0.000001232 0.000000069 10 6 0.000000003 -0.000000001 -0.000000127 11 6 0.000000143 -0.000000151 -0.000000474 12 6 -0.000000076 -0.000000472 0.000000355 13 6 -0.000000014 -0.000000096 0.000000295 14 6 0.000000134 0.000000237 -0.000000733 15 6 -0.000000037 0.000000097 -0.000000232 16 6 0.000000059 -0.000000525 0.000000093 17 6 -0.000000101 0.000000314 -0.000000145 18 6 0.000000215 -0.000000264 -0.000000427 19 6 0.000000149 -0.000000469 -0.000000196 20 6 -0.000000069 0.000000309 -0.000000030 21 6 -0.000000255 -0.000000607 0.000001145 22 6 0.000000108 -0.000000278 -0.000000493 23 6 -0.000000044 -0.000000099 -0.000000041 24 6 0.000000022 0.000000092 -0.000000305 25 6 -0.000000254 -0.000000306 0.000001362 26 6 -0.000000040 -0.000000031 -0.000000308 27 6 -0.000000009 0.000000536 -0.000000012 28 6 0.000000088 0.000000240 -0.000000196 29 6 -0.000000147 0.000000881 -0.000000060 30 6 -0.000000061 0.000000680 -0.000000082 31 6 -0.000000165 0.000000955 0.000000061 32 1 0.000000059 -0.000000460 -0.000000577 33 1 -0.000000064 -0.000000416 0.000000357 34 1 -0.000000023 -0.000000813 0.000000266 35 1 0.000000118 0.000000551 -0.000000663 36 1 0.000000140 0.000000310 -0.000000807 37 1 0.000000242 0.000000182 -0.000001095 38 1 -0.000000125 0.000000371 0.000000503 39 1 -0.000000120 0.000000581 0.000000104 40 1 0.000000152 -0.000000774 -0.000000279 41 1 -0.000000069 0.000000613 0.000000061 42 1 -0.000000129 -0.000001036 0.000000913 43 1 0.000000169 -0.000000781 -0.000000530 44 1 -0.000000393 0.000000148 0.000001603 45 1 0.000000150 -0.000000345 -0.000000484 46 1 -0.000000036 0.000000706 -0.000000082 47 1 0.000000068 0.000000126 -0.000000265 48 1 -0.000000125 0.000001189 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001603 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000078 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 4.50D-11 DEPred=-1.09D-11 R=-4.11D+00 Trust test=-4.11D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-8.16074913D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.215890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801147 2.573667 2 9 0 -3.571802 -1.088431 1.762075 3 9 0 -7.055756 -1.114361 -1.388139 4 8 0 -0.881492 0.248945 -1.298834 5 7 0 -2.097699 2.061160 0.693426 6 7 0 1.545452 -1.031311 0.247031 7 7 0 -1.780926 2.763223 -0.430098 8 7 0 -3.429276 3.811262 0.714021 9 7 0 8.644195 1.043169 -1.642075 10 6 0 -1.567085 -0.226782 -0.158143 11 6 0 -0.895875 -1.588487 0.252273 12 6 0 -1.417775 0.807718 0.993748 13 6 0 -3.056456 -0.467852 -0.479200 14 6 0 -0.813844 -2.555114 -0.943455 15 6 0 0.473757 -1.417735 0.869464 16 6 0 -3.985246 -0.883652 0.479319 17 6 0 -3.549060 -0.283562 -1.777166 18 6 0 2.657255 -1.002420 1.071296 19 6 0 -5.327662 -1.107734 0.209044 20 6 0 -4.888882 -0.495674 -2.100922 21 6 0 -3.082341 2.703244 1.354395 22 6 0 2.414600 -1.387437 2.368537 23 6 0 -5.757331 -0.904321 -1.097016 24 6 0 3.950186 -0.573005 0.507603 25 6 0 -2.610176 3.797927 -0.369608 26 6 0 5.138495 -0.616828 1.258700 27 6 0 4.007940 -0.103720 -0.816652 28 6 0 6.344643 -0.202542 0.711594 29 6 0 5.210079 0.312422 -1.373788 30 6 0 6.390331 0.267276 -0.612925 31 6 0 7.633473 0.695266 -1.181390 32 1 0 -1.542248 -2.027664 1.017397 33 1 0 -0.355616 1.018415 1.134288 34 1 0 -1.835898 0.425659 1.924255 35 1 0 -0.157220 -2.147933 -1.712956 36 1 0 -1.803879 -2.721141 -1.375109 37 1 0 -0.415026 -3.519411 -0.617071 38 1 0 -1.049492 1.210162 -1.366283 39 1 0 -2.849507 0.027230 -2.543519 40 1 0 -6.008116 -1.427825 0.988364 41 1 0 -5.258942 -0.349819 -3.109117 42 1 0 -3.501926 2.336902 2.280667 43 1 0 3.102665 -1.446904 3.198622 44 1 0 -2.616107 4.564910 -1.131414 45 1 0 5.127382 -0.983385 2.279602 46 1 0 3.094386 -0.069966 -1.398042 47 1 0 7.254722 -0.241960 1.300123 48 1 0 5.242805 0.674049 -2.395811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456566 0.000000 3 F 8.782196 4.697070 0.000000 4 O 4.676225 4.288998 6.323615 0.000000 5 N 5.154891 3.637982 6.244932 2.955060 0.000000 6 N 2.575969 5.337125 8.755653 3.149415 4.799500 7 N 6.022562 4.779969 6.616444 2.808073 1.362184 8 N 7.241518 5.012556 6.467781 4.820050 2.199176 9 N 9.388878 12.859337 15.849539 9.564901 11.039890 10 C 3.913958 2.906642 5.694401 1.413340 2.498280 11 C 2.854686 3.112900 6.392174 2.404640 3.867676 12 C 3.742964 2.970781 6.415185 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432296 2.947909 14 C 3.923027 4.132479 6.421447 2.827299 5.063364 15 C 1.768805 4.155928 7.866535 3.052219 4.329675 16 C 5.260093 1.363207 3.601203 3.752051 3.504368 17 C 6.303254 3.629678 3.624705 2.761935 3.702431 18 C 2.554503 6.267832 10.020177 4.439162 5.669030 19 C 6.559973 2.344211 2.353157 4.886992 4.550733 20 C 7.441396 4.124174 2.363510 4.154151 4.704943 21 C 6.039662 3.844811 6.154967 4.231659 1.348581 22 C 1.725638 6.024467 10.191900 5.195342 5.921120 23 C 7.526500 3.603448 1.347137 5.014434 5.039113 24 C 4.000753 7.643276 11.181130 5.223403 6.599264 25 C 7.163519 5.417129 6.703071 4.055500 2.099770 26 C 4.730118 8.737566 12.488117 6.597787 7.736515 27 C 4.997735 8.066721 11.124449 4.925792 6.651758 28 C 6.107512 10.011203 13.594521 7.514166 8.740585 29 C 6.318623 9.429606 12.348548 6.092363 7.793272 30 C 6.798876 10.330666 13.539096 7.304124 8.773325 31 C 8.227312 11.721934 14.801721 8.527463 10.003815 32 H 2.781433 2.357073 6.084365 3.314283 4.139078 33 H 3.353850 3.895737 7.470157 2.605515 2.077627 34 H 3.475207 2.309141 6.371070 3.366068 2.063576 35 H 4.395666 4.985756 6.983092 2.537931 5.222318 36 H 4.792827 3.953887 5.492188 3.110953 5.218771 37 H 3.807222 4.640607 7.104794 3.857836 5.974242 38 H 5.275999 4.629492 6.440426 0.978115 2.462791 39 H 6.519098 4.506057 4.508953 2.339120 3.896139 40 H 6.953437 2.578652 2.616024 5.858763 5.248939 41 H 8.398245 5.207735 2.602850 4.774695 5.501419 42 H 5.941740 3.465072 6.164500 4.902964 2.137105 43 H 2.458085 6.836715 11.150896 6.243118 6.754725 44 H 8.099242 6.422297 7.213217 4.654511 3.141266 45 H 4.460954 8.715198 12.723928 7.101438 7.999189 46 H 4.925315 7.447259 10.203737 3.989882 5.989465 47 H 6.807331 10.869385 14.586899 8.555323 9.650919 48 H 7.140769 9.904123 12.468698 6.236272 8.083964 6 7 8 9 10 6 N 0.000000 7 N 5.091344 0.000000 8 N 6.958197 2.263725 0.000000 9 N 7.633109 10.635348 12.608816 0.000000 10 C 3.240265 3.009954 4.531470 10.396397 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566557 2.446062 3.625694 10.404146 1.555421 13 C 4.692809 3.474081 4.457980 11.854987 1.542537 14 C 3.050493 5.429871 7.079439 10.143482 2.570061 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537542 4.357266 4.733540 12.950511 2.585602 17 C 5.532681 3.771445 4.794574 12.265967 2.559822 18 C 1.384324 6.010965 7.768207 6.884059 4.467458 19 C 6.873643 5.288870 5.296733 14.257132 3.879799 20 C 6.870257 4.803276 5.348276 13.628013 3.857594 21 C 6.048936 2.209456 1.325951 12.216642 3.628887 22 C 2.320137 6.531675 7.994672 7.797481 4.856444 23 C 7.426521 5.450454 5.562051 14.542825 4.347264 24 C 2.461847 6.697414 8.586086 5.409885 5.568067 25 C 6.400862 1.327376 1.358438 11.656275 4.163057 26 C 3.755693 7.883855 9.659780 4.843555 6.864720 27 C 2.838256 6.471457 8.542964 4.846807 5.615130 28 C 4.892332 8.724912 10.565989 3.518451 7.959426 29 C 4.226366 7.468007 9.551926 3.521239 6.906409 30 C 5.089077 8.545912 10.523559 2.596356 7.985699 31 C 6.487330 9.668081 11.648452 1.163970 9.303089 32 H 3.334678 5.010470 6.143774 10.966606 2.150741 33 H 2.933029 2.742840 4.174207 9.418355 2.165306 34 H 4.045907 3.318163 3.932661 11.087488 2.198709 35 H 2.826214 5.329316 7.218627 9.362322 2.845344 36 H 4.087160 5.565234 7.048310 11.108715 2.785481 37 H 3.283411 6.432117 8.037180 10.194963 3.518417 38 H 3.789553 1.955362 4.093502 9.699047 1.947386 39 H 5.312565 3.618574 5.026589 11.573674 2.720137 40 H 7.600210 6.119318 5.845828 15.090237 4.741281 41 H 7.617607 5.381893 5.939584 14.049550 4.727916 42 H 6.399731 3.239110 2.152532 12.829260 4.032850 43 H 3.362963 7.398800 8.745730 7.767971 5.879041 44 H 7.108894 2.106050 2.152872 11.809227 5.000802 45 H 4.118722 8.312898 9.932577 5.643975 7.164561 46 H 2.455534 5.721237 7.879271 5.665598 4.826101 47 H 5.858997 9.678209 11.442025 3.498389 8.941535 48 H 4.854203 7.586928 9.732325 3.503402 7.224490 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927610 3.098629 0.000000 15 C 1.511943 2.923351 3.896610 2.497643 0.000000 16 C 3.176878 3.117254 1.397962 3.856923 4.507789 17 C 3.586202 3.662134 1.400478 3.651908 4.947126 18 C 3.693102 4.459651 5.944434 4.303325 2.231790 19 C 4.457996 4.424017 2.457947 4.878290 5.847111 20 C 4.761919 4.829533 2.447150 4.710303 6.199297 21 C 4.941079 2.548306 3.663139 6.170617 5.464747 22 C 3.934239 4.625565 6.236000 4.770284 2.452552 23 C 5.091406 5.112153 2.804804 5.214092 6.554165 24 C 4.957893 5.563968 7.076572 5.360066 3.595841 25 C 5.686740 3.495985 4.290460 6.627008 6.184583 26 C 6.194403 6.714477 8.378527 6.636021 4.748972 27 C 5.233979 5.791947 7.081819 5.410639 4.130384 28 C 7.386265 7.832967 9.479928 7.714773 5.997410 29 C 6.598500 7.055423 8.351331 6.685477 5.518911 30 C 7.568435 7.989993 9.476290 7.744370 6.327921 31 C 8.945428 9.309617 10.775922 9.054211 7.741596 32 H 1.093659 2.838211 2.639250 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587048 34 H 2.781358 1.089330 2.839845 4.260676 3.137704 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038337 1.093366 2.723373 38 H 3.236626 2.422259 2.762345 3.796263 3.771563 39 H 3.774079 3.895032 2.132920 3.656861 4.977997 40 H 5.167461 5.105772 3.433306 5.655366 6.482971 41 H 5.645316 5.738288 3.432396 5.414085 7.059276 42 H 5.129772 2.887603 3.960045 6.446128 5.647552 43 H 4.968837 5.511730 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093917 7.346988 7.024444 45 H 6.384030 6.906559 8.651703 6.939495 4.881944 46 H 4.577294 5.181755 6.231809 4.653695 3.718301 47 H 8.327266 8.741162 10.466012 8.688273 6.895608 48 H 7.057960 7.474644 8.593897 7.015685 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669884 6.866501 0.000000 19 C 1.387567 2.790647 8.032027 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800897 4.352644 6.837767 4.569118 5.043400 22 C 6.691858 7.346471 1.374756 8.042652 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844912 1.474387 9.298039 9.216263 25 C 4.952643 4.418289 7.270857 5.637825 5.159938 26 C 9.160855 9.208755 2.518006 10.530109 10.575917 27 C 8.135039 7.619920 2.489249 9.445293 8.997578 28 C 10.354924 10.202248 3.790253 11.718132 11.583965 29 C 9.456141 8.788654 3.771493 10.750171 10.157300 30 C 10.496200 10.022494 4.287724 11.826987 11.402494 31 C 11.842531 11.241090 5.720094 13.159602 12.612424 32 H 2.750732 3.857300 4.323177 3.978575 4.823988 33 H 4.149826 4.513291 3.628379 5.486148 5.771443 34 H 2.902039 4.139859 4.791176 4.181585 5.135330 35 H 4.588928 3.870993 4.121351 5.613338 5.026838 36 H 3.402004 3.024748 5.370346 4.186845 3.872564 37 H 4.571188 4.651742 4.315639 5.534676 5.600016 38 H 4.050796 2.940727 4.957548 5.114394 4.265030 39 H 3.355168 1.083172 6.667196 3.873757 2.151364 40 H 2.155750 3.873558 8.676203 1.082967 3.415448 41 H 3.845016 2.168451 8.975963 3.404313 1.083824 42 H 3.721616 4.830637 7.109793 4.414798 5.398653 43 H 7.612512 8.387924 2.218439 8.951146 9.636120 44 H 5.844299 4.979466 7.978436 6.428704 5.631604 45 H 9.289292 9.603529 2.749890 10.658828 10.943144 46 H 7.369380 6.657683 2.675478 8.636584 8.025449 47 H 11.288152 11.233573 4.665551 12.659242 12.613429 48 H 9.790287 8.865474 4.638582 11.031536 10.203249 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116591 8.889539 0.000000 24 C 7.804314 2.546449 9.844819 0.000000 25 C 2.096058 7.722293 5.704808 7.931766 0.000000 26 C 8.866464 3.040589 11.151281 1.406465 9.065503 27 C 7.928719 3.785775 9.802045 1.406135 7.695594 28 C 9.885586 4.426587 12.256481 2.431518 9.867195 29 C 9.051146 4.970837 11.038168 2.431243 8.620529 30 C 9.976763 5.237712 12.213626 2.813532 9.671289 31 C 11.193340 6.646523 13.486267 4.245917 10.733958 32 H 4.986676 4.229908 4.847634 5.704626 6.082907 33 H 3.212807 3.871122 6.152573 4.633064 3.882066 34 H 2.658149 4.642352 5.125871 6.040116 4.151326 35 H 6.441964 4.883769 5.769505 4.927684 6.570756 36 H 6.205530 5.795621 4.359811 6.424045 6.645254 37 H 7.051431 4.633137 5.967349 5.385283 7.643517 38 H 3.709967 5.718070 5.167909 5.629202 3.182079 39 H 4.733814 7.337602 3.378697 7.476995 4.359051 40 H 5.075417 8.535142 2.164661 10.006480 6.379542 41 H 5.829384 9.484967 2.145790 9.896389 5.632465 42 H 1.080850 6.991688 5.196259 8.194223 3.154959 43 H 7.673278 1.079819 9.861360 2.953570 8.536807 44 H 3.140449 8.543308 6.307214 8.497103 1.081039 45 H 9.046922 2.744149 11.396700 2.166607 9.473599 46 H 7.308801 4.047833 8.896047 2.148702 6.968523 47 H 10.748584 5.087279 13.247585 3.414328 10.790038 48 H 9.353595 5.911640 11.188436 3.414062 8.690997 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733651 4.909784 6.823699 6.145391 7.008906 34 H 7.083212 6.476361 8.293758 7.780469 8.610064 35 H 6.262557 4.725540 7.206748 5.914075 7.064965 36 H 7.717618 6.398438 8.780437 7.641866 8.755377 37 H 6.541032 5.591905 7.645921 6.848166 7.787933 38 H 6.965601 5.254141 7.809387 6.323624 7.537078 39 H 8.870167 7.072751 9.756073 8.149021 9.442427 40 H 11.179344 10.263173 12.416464 11.595522 12.615823 41 H 11.280772 9.549401 12.217312 10.632513 11.929683 42 H 9.188352 8.482223 10.289105 9.661915 10.512515 43 H 2.932052 4.329675 4.271319 5.333231 5.317429 44 H 9.627923 8.110067 10.316023 8.910196 9.992718 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271140 0.000000 34 H 9.969288 2.631998 1.779506 0.000000 35 H 8.310309 3.063918 4.262854 4.761370 0.000000 36 H 10.038574 2.504685 4.730625 4.559515 1.776004 37 H 9.102763 2.483430 4.864427 4.903141 1.774367 38 H 8.700183 4.050710 2.602131 3.472969 3.491867 39 H 10.592192 4.314120 4.552824 4.598603 3.559435 40 H 13.975274 4.506065 6.160855 4.660332 6.484495 41 H 13.077564 5.801473 6.627304 6.136239 5.586595 42 H 11.776159 4.948295 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722179 5.433222 5.936488 44 H 10.955845 7.016594 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948295 7.113294 6.724858 46 H 4.608234 5.582589 4.415856 5.965819 3.871700 47 H 2.679506 8.980833 7.715782 9.136445 8.224857 48 H 2.681522 8.061401 6.627406 8.296548 6.131080 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830395 0.000000 39 H 3.164184 4.713444 2.454642 0.000000 40 H 4.993424 6.183430 6.090262 4.956631 0.000000 41 H 4.535131 6.302390 4.815650 2.503486 4.302640 42 H 6.467756 7.226495 4.536983 5.388228 4.703637 43 H 6.827654 5.588287 6.718538 8.400809 9.375070 44 H 7.335233 8.394376 3.709958 4.758052 7.205002 45 H 8.026150 6.748365 7.500527 9.376279 11.218919 46 H 5.569762 4.982425 4.337218 6.054043 9.507590 47 H 9.765319 8.558175 8.841852 10.813950 13.319398 48 H 7.888276 7.263613 6.398464 8.119465 11.935399 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666841 0.000000 44 H 5.920342 4.170250 9.359245 0.000000 45 H 11.718167 9.246041 2.271327 10.118312 0.000000 46 H 8.531365 7.926995 4.798472 7.359545 4.300287 47 H 13.268189 11.104841 4.721840 11.245072 2.456556 48 H 10.575623 10.055091 6.354236 8.860023 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565382829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 -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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1627 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1350 330. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 -0.000000400 -0.000000501 2 9 -0.000000007 -0.000000904 0.000000022 3 9 0.000000021 -0.000000085 -0.000000116 4 8 -0.000000260 0.000000213 0.000000183 5 7 -0.000000097 -0.000000448 0.000001011 6 7 -0.000000127 0.000000207 -0.000000255 7 7 -0.000000381 -0.000000025 0.000001064 8 7 -0.000000213 -0.000000520 0.000001291 9 7 -0.000000232 0.000001171 0.000000153 10 6 0.000000012 -0.000000138 0.000000147 11 6 0.000000105 -0.000000160 -0.000000449 12 6 -0.000000004 -0.000000394 0.000000322 13 6 0.000000053 -0.000000062 -0.000000365 14 6 0.000000190 0.000000253 -0.000000824 15 6 0.000000288 -0.000000637 -0.000000666 16 6 0.000000081 -0.000000403 -0.000000374 17 6 0.000000027 0.000000298 0.000000239 18 6 -0.000000001 -0.000000018 -0.000000317 19 6 0.000000021 -0.000000490 -0.000000144 20 6 0.000000002 0.000000308 0.000000062 21 6 -0.000000095 -0.000000758 0.000000860 22 6 0.000000241 -0.000000921 -0.000000510 23 6 0.000000100 -0.000000076 -0.000000138 24 6 0.000000080 0.000000188 -0.000000243 25 6 -0.000000369 0.000000157 0.000001332 26 6 0.000000185 -0.000000004 -0.000000344 27 6 -0.000000037 0.000000612 -0.000000224 28 6 -0.000000031 0.000000268 -0.000000247 29 6 -0.000000008 0.000000812 0.000000013 30 6 -0.000000032 0.000000705 -0.000000069 31 6 -0.000000028 0.000000989 -0.000000002 32 1 0.000000307 -0.000000443 -0.000000593 33 1 -0.000000039 -0.000000380 0.000000392 34 1 0.000000063 -0.000000725 0.000000182 35 1 0.000000096 0.000000540 -0.000000668 36 1 0.000000182 0.000000307 -0.000000798 37 1 0.000000249 0.000000155 -0.000001116 38 1 -0.000000164 0.000000354 0.000000412 39 1 -0.000000045 0.000000643 0.000000145 40 1 0.000000113 -0.000000798 -0.000000231 41 1 -0.000000078 0.000000604 0.000000089 42 1 -0.000000109 -0.000000996 0.000000889 43 1 0.000000232 -0.000000832 -0.000000539 44 1 -0.000000393 0.000000186 0.000001599 45 1 0.000000124 -0.000000357 -0.000000401 46 1 -0.000000049 0.000000680 -0.000000087 47 1 0.000000035 0.000000141 -0.000000264 48 1 -0.000000136 0.000001180 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001599 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000083 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 3.18D-12 DEPred=-1.22D-11 R=-2.62D-01 Trust test=-2.62D-01 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-9.49888056D-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= 1.53843714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 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D102 0.01177 -0.00000 0.00000 -0.00000 -0.00000 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.372961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801155 2.573666 2 9 0 -3.571815 -1.088436 1.762075 3 9 0 -7.055757 -1.114342 -1.388154 4 8 0 -0.881493 0.248938 -1.298829 5 7 0 -2.097693 2.061155 0.693434 6 7 0 1.545449 -1.031314 0.247031 7 7 0 -1.780916 2.763221 -0.430088 8 7 0 -3.429262 3.811262 0.714032 9 7 0 8.644187 1.043179 -1.642082 10 6 0 -1.567085 -0.226789 -0.158138 11 6 0 -0.895876 -1.588495 0.252274 12 6 0 -1.417773 0.807710 0.993753 13 6 0 -3.056457 -0.467854 -0.479198 14 6 0 -0.813847 -2.555120 -0.943456 15 6 0 0.473756 -1.417745 0.869463 16 6 0 -3.985252 -0.883653 0.479316 17 6 0 -3.549056 -0.283557 -1.777165 18 6 0 2.657253 -1.002422 1.071295 19 6 0 -5.327668 -1.107727 0.209036 20 6 0 -4.888877 -0.495663 -2.100927 21 6 0 -3.082333 2.703241 1.354403 22 6 0 2.414601 -1.387449 2.368534 23 6 0 -5.757331 -0.904309 -1.097025 24 6 0 3.950183 -0.573003 0.507601 25 6 0 -2.610161 3.797928 -0.369596 26 6 0 5.138486 -0.616788 1.258709 27 6 0 4.007941 -0.103751 -0.816665 28 6 0 6.344633 -0.202501 0.711602 29 6 0 5.210079 0.312393 -1.373803 30 6 0 6.390325 0.267283 -0.612929 31 6 0 7.633466 0.695274 -1.181396 32 1 0 -1.542248 -2.027674 1.017398 33 1 0 -0.355613 1.018403 1.134295 34 1 0 -1.835897 0.425651 1.924260 35 1 0 -0.157225 -2.147937 -1.712958 36 1 0 -1.803882 -2.721146 -1.375109 37 1 0 -0.415028 -3.519417 -0.617076 38 1 0 -1.049490 1.210155 -1.366277 39 1 0 -2.849499 0.027235 -2.543514 40 1 0 -6.008126 -1.427818 0.988353 41 1 0 -5.258933 -0.349802 -3.109122 42 1 0 -3.501920 2.336899 2.280673 43 1 0 3.102668 -1.446923 3.198616 44 1 0 -2.616088 4.564914 -1.131399 45 1 0 5.127370 -0.983316 2.279622 46 1 0 3.094391 -0.070024 -1.398063 47 1 0 7.254708 -0.241890 1.300140 48 1 0 5.242808 0.673993 -2.395835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456580 0.000000 3 F 8.782206 4.697069 0.000000 4 O 4.676222 4.289001 6.323610 0.000000 5 N 5.154887 3.637988 6.244933 2.955061 0.000000 6 N 2.575968 5.337135 8.755653 3.149409 4.799492 7 N 6.022557 4.779974 6.616444 2.808075 1.362184 8 N 7.241515 5.012560 6.467784 4.820051 2.199176 9 N 9.388879 12.859345 15.849530 9.564896 11.039877 10 C 3.913956 2.906646 5.694401 1.413339 2.498281 11 C 2.854686 3.112909 6.392179 2.404639 3.867678 12 C 3.742961 2.970788 6.415187 2.419867 1.457261 13 C 5.059764 2.382020 4.151933 2.432294 2.947912 14 C 3.923029 4.132486 6.421451 2.827297 5.063365 15 C 1.768805 4.155941 7.866540 3.052216 4.329675 16 C 5.260101 1.363208 3.601203 3.752050 3.504371 17 C 6.303254 3.629678 3.624705 2.761928 3.702431 18 C 2.554503 6.267844 10.020178 4.439157 5.669021 19 C 6.559984 2.344210 2.353157 4.886989 4.550736 20 C 7.441399 4.124174 2.363510 4.154144 4.704942 21 C 6.039659 3.844815 6.154970 4.231659 1.348581 22 C 1.725638 6.024482 10.191907 5.195340 5.921117 23 C 7.526508 3.603447 1.347137 5.014429 5.039114 24 C 4.000754 7.643286 11.181129 5.223397 6.599252 25 C 7.163514 5.417135 6.703072 4.055502 2.099770 26 C 4.730119 8.737572 12.488114 6.597775 7.736485 27 C 4.997736 8.066734 11.124446 4.925793 6.651765 28 C 6.107512 10.011209 13.594516 7.514155 8.740556 29 C 6.318623 9.429618 12.348542 6.092364 7.793277 30 C 6.798877 10.330675 13.539091 7.304118 8.773312 31 C 8.227313 11.721943 14.801713 8.527458 10.003802 32 H 2.781433 2.357085 6.084376 3.314283 4.139082 33 H 3.353844 3.895745 7.470159 2.605517 2.077626 34 H 3.475206 2.309150 6.371075 3.366068 2.063575 35 H 4.395668 4.985761 6.983090 2.537927 5.222317 36 H 4.792828 3.953890 5.492192 3.110952 5.218774 37 H 3.807225 4.640617 7.104802 3.857833 5.974243 38 H 5.275995 4.629495 6.440419 0.978115 2.462791 39 H 6.519093 4.506057 4.508953 2.339111 3.896136 40 H 6.953451 2.578651 2.616024 5.858761 5.248943 41 H 8.398247 5.207735 2.602850 4.774687 5.501417 42 H 5.941740 3.465076 6.164504 4.902964 2.137105 43 H 2.458085 6.836731 11.150904 6.243116 6.754725 44 H 8.099237 6.422302 7.213219 4.654513 3.141267 45 H 4.460954 8.715201 12.723928 7.101423 7.999146 46 H 4.925316 7.447277 10.203735 3.989892 5.989492 47 H 6.807331 10.869389 14.586894 8.555309 9.650881 48 H 7.140770 9.904137 12.468691 6.236277 8.083981 6 7 8 9 10 6 N 0.000000 7 N 5.091334 0.000000 8 N 6.958188 2.263724 0.000000 9 N 7.633109 10.635330 12.608796 0.000000 10 C 3.240261 3.009956 4.531472 10.396393 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566551 2.446062 3.625694 10.404139 1.555421 13 C 4.692806 3.474084 4.457984 11.854981 1.542537 14 C 3.050496 5.429872 7.079441 10.143483 2.570062 15 C 1.298182 4.924718 6.526885 8.894939 2.576698 16 C 5.537545 4.357269 4.733545 12.950511 2.585603 17 C 5.532675 3.771444 4.794576 12.265955 2.559820 18 C 1.384325 6.010953 7.768196 6.884059 4.467455 19 C 6.873646 5.288872 5.296737 14.257130 3.879800 20 C 6.870253 4.803275 5.348278 13.628000 3.857592 21 C 6.048928 2.209455 1.325951 12.216628 3.628888 22 C 2.320137 6.531669 7.994668 7.797482 4.856443 23 C 7.426521 5.450455 5.562054 14.542817 4.347263 24 C 2.461847 6.697398 8.586070 5.409885 5.568063 25 C 6.400851 1.327376 1.358438 11.656252 4.163060 26 C 3.755694 7.883820 9.659742 4.843555 6.864710 27 C 2.838255 6.471462 8.542971 4.846807 5.615133 28 C 4.892333 8.724878 10.565951 3.518451 7.959417 29 C 4.226365 7.468009 9.551929 3.521239 6.906411 30 C 5.089077 8.545894 10.523540 2.596356 7.985695 31 C 6.487331 9.668063 11.648432 1.163970 9.303085 32 H 3.334677 5.010474 6.143780 10.966605 2.150742 33 H 2.933021 2.742839 4.174207 9.418348 2.165306 34 H 4.045904 3.318163 3.932662 11.087484 2.198709 35 H 2.826217 5.329314 7.218626 9.362323 2.845343 36 H 4.087162 5.565238 7.048314 11.108716 2.785482 37 H 3.283414 6.432118 8.037183 10.194964 3.518417 38 H 3.789545 1.955364 4.093503 9.699037 1.947386 39 H 5.312554 3.618571 5.026589 11.573657 2.720134 40 H 7.600215 6.119321 5.845832 15.090239 4.741282 41 H 7.617600 5.381890 5.939585 14.049532 4.727915 42 H 6.399726 3.239110 2.152531 12.829249 4.032851 43 H 3.362963 7.398797 8.745729 7.767972 5.879041 44 H 7.108883 2.106050 2.152872 11.809200 5.000806 45 H 4.118725 8.312850 9.932523 5.643974 7.164548 46 H 2.455531 5.721264 7.879300 5.665598 4.826111 47 H 5.858999 9.678164 11.441974 3.498389 8.941523 48 H 4.854202 7.586944 9.732344 3.503402 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896612 2.497643 0.000000 16 C 3.176884 3.117258 1.397962 3.856927 4.507795 17 C 3.586202 3.662133 1.400478 3.651908 4.947124 18 C 3.693103 4.459645 5.944432 4.303328 2.231790 19 C 4.458002 4.424020 2.457947 4.878295 5.847118 20 C 4.761921 4.829533 2.447150 4.710304 6.199297 21 C 4.941081 2.548306 3.663142 6.170619 5.464747 22 C 3.934239 4.625563 6.236001 4.770285 2.452552 23 C 5.091410 5.112154 2.804804 5.214096 6.554169 24 C 4.957893 5.563961 7.076569 5.360069 3.595841 25 C 5.686743 3.495986 4.290465 6.627011 6.184582 26 C 6.194405 6.714457 8.378520 6.636033 4.748974 27 C 5.233977 5.791955 7.081820 5.410631 4.130384 28 C 7.386267 7.832948 9.479921 7.714783 5.997410 29 C 6.598499 7.055429 8.351330 6.685470 5.518910 30 C 7.568436 7.989987 9.476286 7.744372 6.327922 31 C 8.945428 9.309610 10.775917 9.054213 7.741596 32 H 1.093659 2.838213 2.639255 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781360 1.089329 2.839847 4.260678 3.137707 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267718 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038340 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796261 3.771561 39 H 3.774076 3.895027 2.132919 3.656859 4.977992 40 H 5.167469 5.105777 3.433306 5.655372 6.482981 41 H 5.645317 5.738287 3.432395 5.414086 7.059275 42 H 5.129775 2.887603 3.960047 6.446130 5.647554 43 H 4.968836 5.511731 7.240146 5.807233 3.512404 44 H 6.537440 4.479823 5.093922 7.346991 7.024442 45 H 6.384033 6.906528 8.651694 6.939515 4.881947 46 H 4.577292 5.181778 6.231814 4.653676 3.718300 47 H 8.327268 8.741136 10.466003 8.688287 6.895609 48 H 7.057958 7.474659 8.593899 7.015671 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669889 6.866496 0.000000 19 C 1.387567 2.790647 8.032032 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800900 4.352644 6.837758 4.569122 5.043401 22 C 6.691866 7.346469 1.374756 8.042662 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941563 7.844904 1.474387 9.298042 9.216256 25 C 4.952648 4.418291 7.270845 5.637829 5.159940 26 C 9.160855 9.208744 2.518006 10.530110 10.575908 27 C 8.135044 7.619914 2.489249 9.445296 8.997571 28 C 10.354923 10.202236 3.790253 11.718132 11.583954 29 C 9.456145 8.788646 3.771493 10.750173 10.157291 30 C 10.496201 10.022483 4.287725 11.826987 11.402483 31 C 11.842532 11.241078 5.720094 13.159601 12.612412 32 H 2.750742 3.857306 4.323177 3.978587 4.823996 33 H 4.149830 4.513289 3.628370 5.486152 5.771441 34 H 2.902045 4.139860 4.791173 4.181591 5.135332 35 H 4.588929 3.870988 4.121354 5.613339 5.026833 36 H 3.402006 3.024751 5.370348 4.186848 3.872567 37 H 4.571195 4.651744 4.315643 5.534685 5.600020 38 H 4.050795 2.940720 4.957540 5.114391 4.265022 39 H 3.355168 1.083172 6.667185 3.873757 2.151364 40 H 2.155750 3.873558 8.676212 1.082967 3.415448 41 H 3.845016 2.168451 8.975957 3.404313 1.083824 42 H 3.721619 4.830638 7.109788 4.414803 5.398655 43 H 7.612521 8.387923 2.218439 8.951157 9.636122 44 H 5.844304 4.979469 7.978422 6.428708 5.631606 45 H 9.289290 9.603518 2.749891 10.658829 10.943136 46 H 7.369388 6.657680 2.675478 8.636589 8.025444 47 H 11.288148 11.233559 4.665551 12.659240 12.613418 48 H 9.790293 8.865468 4.638583 11.031538 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116593 8.889544 0.000000 24 C 7.804302 2.546449 9.844817 0.000000 25 C 2.096058 7.722288 5.704811 7.931748 0.000000 26 C 8.866432 3.040588 11.151277 1.406466 9.065464 27 C 7.928728 3.785777 9.802042 1.406135 7.695599 28 C 9.885556 4.426587 12.256476 2.431518 9.867155 29 C 9.051152 4.970839 11.038163 2.431243 8.620530 30 C 9.976750 5.237713 12.213620 2.813532 9.671268 31 C 11.193326 6.646524 13.486260 4.245917 10.733935 32 H 4.986681 4.229907 4.847645 5.704626 6.082913 33 H 3.212807 3.871119 6.152574 4.633055 3.882065 34 H 2.658149 4.642353 5.125876 6.040112 4.151326 35 H 6.441962 4.883770 5.769503 4.927687 6.570755 36 H 6.205533 5.795621 4.359815 6.424047 6.645259 37 H 7.051433 4.633137 5.967356 5.385288 7.643520 38 H 3.709967 5.718067 5.167903 5.629192 3.182081 39 H 4.733812 7.337595 3.378697 7.476982 4.359051 40 H 5.075421 8.535155 2.164662 10.006486 6.379546 41 H 5.829384 9.484965 2.145790 9.896379 5.632465 42 H 1.080850 6.991689 5.196263 8.194215 3.154959 43 H 7.673280 1.079819 9.861366 2.953571 8.536804 44 H 3.140449 8.543301 6.307217 8.497083 1.081039 45 H 9.046876 2.744147 11.396697 2.166607 9.473545 46 H 7.308829 4.047836 8.896046 2.148702 6.968552 47 H 10.748542 5.087279 13.247579 3.414328 10.789985 48 H 9.353614 5.911642 11.188431 3.414062 8.691015 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417274 33 H 5.733625 4.909794 6.823677 6.145399 7.008898 34 H 7.083195 6.476371 8.293743 7.780477 8.610060 35 H 6.262570 4.725531 7.206759 5.914068 7.064967 36 H 7.717629 6.398430 8.780446 7.641859 8.755379 37 H 6.541051 5.591893 7.645936 6.848155 7.787936 38 H 6.965581 5.254144 7.809368 6.323625 7.537068 39 H 8.870151 7.072739 9.756055 8.149008 9.442411 40 H 11.179348 10.263179 12.416467 11.595527 12.615826 41 H 11.280761 9.549390 12.217298 10.632500 11.929669 42 H 9.188324 8.482234 10.289079 9.661923 10.512505 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627880 8.110070 10.315978 8.910195 9.992693 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324194 3.271140 0.000000 34 H 9.969284 2.632001 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559517 1.776004 37 H 9.102765 2.483431 4.864426 4.903144 1.774367 38 H 8.700173 4.050711 2.602133 3.472969 3.491862 39 H 10.592176 4.314122 4.552819 4.598601 3.559429 40 H 13.975277 4.506078 6.160861 4.660340 6.484497 41 H 13.077548 5.801480 6.627301 6.136240 5.586590 42 H 11.776149 4.948300 3.598870 2.560378 6.873851 43 H 6.655948 5.164323 4.722178 5.433226 5.936488 44 H 10.955818 7.016600 4.777117 5.203772 7.172627 45 H 4.590951 6.867875 5.948257 7.113267 6.724878 46 H 4.608234 5.582586 4.415884 5.965841 3.871678 47 H 2.679506 8.980835 7.715752 9.136423 8.224872 48 H 2.681522 8.061399 6.627424 8.296563 6.131065 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830393 0.000000 39 H 3.164187 4.713443 2.454632 0.000000 40 H 4.993428 6.183441 6.090259 4.956631 0.000000 41 H 4.535135 6.302394 4.815640 2.503486 4.302640 42 H 6.467758 7.226499 4.536983 5.388226 4.703642 43 H 6.827653 5.588285 6.718537 8.400803 9.375085 44 H 7.335240 8.394379 3.709960 4.758054 7.205005 45 H 8.026168 6.748396 7.500500 9.376263 11.218924 46 H 5.569745 4.982397 4.337236 6.054035 9.507597 47 H 9.765333 8.558198 8.841828 10.813931 13.319400 48 H 7.888263 7.263593 6.398474 8.119454 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666845 0.000000 44 H 5.920342 4.170250 9.359240 0.000000 45 H 11.718157 9.245999 2.271321 10.118254 0.000000 46 H 8.531356 7.927023 4.798476 7.359574 4.300288 47 H 13.268174 11.104803 4.721837 11.245014 2.456555 48 H 10.575609 10.055111 6.354240 8.860039 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694284 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564768005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000001 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2116. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3460 3165. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2116. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3377 1639. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000298 -0.000001203 -0.000000663 2 9 0.000000279 -0.000000795 -0.000000466 3 9 0.000000051 -0.000000098 -0.000000125 4 8 0.000000148 0.000000510 0.000000093 5 7 -0.000000205 -0.000000319 0.000000511 6 7 0.000000293 -0.000000156 -0.000000461 7 7 -0.000000069 0.000000028 0.000000899 8 7 -0.000000350 -0.000000481 0.000001476 9 7 -0.000000044 0.000001229 0.000000074 10 6 -0.000000009 0.000000000 -0.000000146 11 6 0.000000141 -0.000000144 -0.000000473 12 6 -0.000000078 -0.000000479 0.000000351 13 6 -0.000000031 -0.000000098 0.000000322 14 6 0.000000130 0.000000237 -0.000000731 15 6 -0.000000036 0.000000185 -0.000000208 16 6 0.000000074 -0.000000527 0.000000108 17 6 -0.000000110 0.000000313 -0.000000156 18 6 0.000000198 -0.000000285 -0.000000440 19 6 0.000000148 -0.000000469 -0.000000199 20 6 -0.000000067 0.000000309 -0.000000029 21 6 -0.000000259 -0.000000598 0.000001162 22 6 0.000000093 -0.000000228 -0.000000465 23 6 -0.000000041 -0.000000095 -0.000000046 24 6 0.000000026 0.000000083 -0.000000305 25 6 -0.000000249 -0.000000336 0.000001371 26 6 -0.000000025 -0.000000027 -0.000000301 27 6 -0.000000012 0.000000535 -0.000000022 28 6 0.000000092 0.000000242 -0.000000206 29 6 -0.000000134 0.000000888 -0.000000059 30 6 -0.000000060 0.000000676 -0.000000074 31 6 -0.000000165 0.000000955 0.000000060 32 1 0.000000043 -0.000000463 -0.000000573 33 1 -0.000000064 -0.000000417 0.000000356 34 1 -0.000000031 -0.000000819 0.000000272 35 1 0.000000117 0.000000552 -0.000000660 36 1 0.000000140 0.000000311 -0.000000807 37 1 0.000000241 0.000000183 -0.000001093 38 1 -0.000000115 0.000000377 0.000000504 39 1 -0.000000132 0.000000572 0.000000109 40 1 0.000000151 -0.000000774 -0.000000277 41 1 -0.000000070 0.000000613 0.000000062 42 1 -0.000000129 -0.000001033 0.000000908 43 1 0.000000167 -0.000000778 -0.000000527 44 1 -0.000000392 0.000000147 0.000001600 45 1 0.000000150 -0.000000343 -0.000000488 46 1 -0.000000040 0.000000707 -0.000000082 47 1 0.000000064 0.000000125 -0.000000267 48 1 -0.000000126 0.000001189 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001600 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000089 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -3.73D-11 DEPred=-1.37D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.10706333D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87041 0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92374 -0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 -0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25020 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00001 0.00001 0.00625 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 -0.00001 -0.00001 -0.00390 D4 3.13391 -0.00000 0.00000 -0.00001 -0.00001 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78352 D6 -0.70597 0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.561379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801146 2.573666 2 9 0 -3.571801 -1.088431 1.762075 3 9 0 -7.055756 -1.114362 -1.388139 4 8 0 -0.881492 0.248946 -1.298834 5 7 0 -2.097700 2.061161 0.693426 6 7 0 1.545452 -1.031311 0.247031 7 7 0 -1.780927 2.763224 -0.430098 8 7 0 -3.429277 3.811261 0.714021 9 7 0 8.644196 1.043168 -1.642075 10 6 0 -1.567085 -0.226782 -0.158143 11 6 0 -0.895875 -1.588486 0.252272 12 6 0 -1.417776 0.807718 0.993748 13 6 0 -3.056456 -0.467852 -0.479200 14 6 0 -0.813844 -2.555113 -0.943455 15 6 0 0.473757 -1.417734 0.869464 16 6 0 -3.985245 -0.883652 0.479319 17 6 0 -3.549061 -0.283562 -1.777166 18 6 0 2.657255 -1.002419 1.071296 19 6 0 -5.327661 -1.107734 0.209044 20 6 0 -4.888882 -0.495675 -2.100922 21 6 0 -3.082342 2.703243 1.354395 22 6 0 2.414600 -1.387436 2.368538 23 6 0 -5.757330 -0.904321 -1.097015 24 6 0 3.950187 -0.573006 0.507603 25 6 0 -2.610178 3.797927 -0.369608 26 6 0 5.138495 -0.616829 1.258700 27 6 0 4.007941 -0.103720 -0.816652 28 6 0 6.344643 -0.202543 0.711594 29 6 0 5.210080 0.312422 -1.373788 30 6 0 6.390331 0.267275 -0.612925 31 6 0 7.633473 0.695265 -1.181390 32 1 0 -1.542248 -2.027663 1.017397 33 1 0 -0.355616 1.018415 1.134288 34 1 0 -1.835898 0.425659 1.924255 35 1 0 -0.157220 -2.147933 -1.712956 36 1 0 -1.803878 -2.721140 -1.375110 37 1 0 -0.415026 -3.519410 -0.617071 38 1 0 -1.049492 1.210162 -1.366283 39 1 0 -2.849508 0.027230 -2.543519 40 1 0 -6.008115 -1.427825 0.988365 41 1 0 -5.258942 -0.349820 -3.109117 42 1 0 -3.501927 2.336902 2.280667 43 1 0 3.102664 -1.446903 3.198622 44 1 0 -2.616109 4.564910 -1.131414 45 1 0 5.127383 -0.983387 2.279602 46 1 0 3.094387 -0.069966 -1.398041 47 1 0 7.254723 -0.241962 1.300123 48 1 0 5.242806 0.674049 -2.395811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456565 0.000000 3 F 8.782196 4.697070 0.000000 4 O 4.676226 4.288998 6.323616 0.000000 5 N 5.154891 3.637982 6.244932 2.955060 0.000000 6 N 2.575969 5.337125 8.755653 3.149415 4.799501 7 N 6.022562 4.779968 6.616444 2.808073 1.362184 8 N 7.241518 5.012556 6.467781 4.820050 2.199176 9 N 9.388878 12.859336 15.849540 9.564901 11.039891 10 C 3.913958 2.906642 5.694401 1.413340 2.498280 11 C 2.854686 3.112899 6.392173 2.404640 3.867676 12 C 3.742964 2.970780 6.415185 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432297 2.947909 14 C 3.923027 4.132478 6.421447 2.827299 5.063364 15 C 1.768805 4.155927 7.866535 3.052219 4.329675 16 C 5.260092 1.363207 3.601203 3.752051 3.504368 17 C 6.303254 3.629678 3.624705 2.761935 3.702431 18 C 2.554503 6.267832 10.020177 4.439163 5.669031 19 C 6.559973 2.344211 2.353157 4.886992 4.550733 20 C 7.441396 4.124174 2.363510 4.154152 4.704943 21 C 6.039662 3.844811 6.154967 4.231659 1.348581 22 C 1.725638 6.024466 10.191900 5.195342 5.921120 23 C 7.526499 3.603448 1.347137 5.014435 5.039113 24 C 4.000753 7.643276 11.181130 5.223403 6.599265 25 C 7.163519 5.417129 6.703070 4.055500 2.099770 26 C 4.730118 8.737566 12.488117 6.597787 7.736516 27 C 4.997735 8.066720 11.124449 4.925792 6.651758 28 C 6.107512 10.011203 13.594521 7.514167 8.740586 29 C 6.318623 9.429605 12.348548 6.092364 7.793273 30 C 6.798876 10.330665 13.539097 7.304124 8.773326 31 C 8.227312 11.721934 14.801721 8.527464 10.003816 32 H 2.781434 2.357072 6.084364 3.314283 4.139078 33 H 3.353851 3.895736 7.470157 2.605515 2.077627 34 H 3.475207 2.309140 6.371070 3.366068 2.063576 35 H 4.395666 4.985755 6.983092 2.537932 5.222318 36 H 4.792827 3.953887 5.492188 3.110953 5.218771 37 H 3.807222 4.640606 7.104794 3.857836 5.974242 38 H 5.275999 4.629492 6.440427 0.978115 2.462791 39 H 6.519098 4.506057 4.508953 2.339121 3.896139 40 H 6.953436 2.578652 2.616024 5.858763 5.248939 41 H 8.398245 5.207735 2.602850 4.774695 5.501419 42 H 5.941740 3.465072 6.164500 4.902964 2.137105 43 H 2.458085 6.836714 11.150895 6.243118 6.754725 44 H 8.099243 6.422296 7.213217 4.654510 3.141266 45 H 4.460954 8.715197 12.723928 7.101438 7.999190 46 H 4.925315 7.447259 10.203737 3.989882 5.989466 47 H 6.807331 10.869385 14.586900 8.555324 9.650921 48 H 7.140769 9.904122 12.468698 6.236273 8.083965 6 7 8 9 10 6 N 0.000000 7 N 5.091345 0.000000 8 N 6.958198 2.263725 0.000000 9 N 7.633109 10.635350 12.608818 0.000000 10 C 3.240265 3.009953 4.531470 10.396397 0.000000 11 C 2.504106 4.492919 5.982358 10.076066 1.572642 12 C 3.566557 2.446062 3.625694 10.404147 1.555421 13 C 4.692809 3.474081 4.457980 11.854987 1.542537 14 C 3.050493 5.429871 7.079438 10.143481 2.570061 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537542 4.357266 4.733540 12.950511 2.585602 17 C 5.532681 3.771444 4.794574 12.265968 2.559822 18 C 1.384324 6.010966 7.768207 6.884059 4.467458 19 C 6.873643 5.288870 5.296733 14.257132 3.879799 20 C 6.870258 4.803276 5.348275 13.628014 3.857594 21 C 6.048936 2.209456 1.325951 12.216644 3.628887 22 C 2.320137 6.531675 7.994672 7.797481 4.856444 23 C 7.426521 5.450454 5.562051 14.542825 4.347264 24 C 2.461847 6.697415 8.586087 5.409885 5.568067 25 C 6.400863 1.327376 1.358438 11.656277 4.163056 26 C 3.755693 7.883856 9.659782 4.843555 6.864720 27 C 2.838256 6.471459 8.542965 4.846807 5.615130 28 C 4.892332 8.724914 10.565991 3.518451 7.959427 29 C 4.226366 7.468009 9.551927 3.521239 6.906409 30 C 5.089077 8.545914 10.523561 2.596356 7.985699 31 C 6.487330 9.668083 11.648454 1.163970 9.303089 32 H 3.334678 5.010470 6.143774 10.966606 2.150741 33 H 2.933030 2.742840 4.174207 9.418356 2.165306 34 H 4.045908 3.318163 3.932661 11.087488 2.198709 35 H 2.826214 5.329316 7.218627 9.362321 2.845345 36 H 4.087160 5.565233 7.048309 11.108715 2.785481 37 H 3.283410 6.432117 8.037180 10.194962 3.518417 38 H 3.789554 1.955361 4.093502 9.699048 1.947386 39 H 5.312565 3.618574 5.026589 11.573675 2.720138 40 H 7.600209 6.119318 5.845828 15.090237 4.741280 41 H 7.617607 5.381893 5.939583 14.049551 4.727917 42 H 6.399732 3.239110 2.152532 12.829262 4.032850 43 H 3.362963 7.398800 8.745730 7.767971 5.879041 44 H 7.108895 2.106050 2.152872 11.809230 5.000801 45 H 4.118722 8.312900 9.932579 5.643975 7.164562 46 H 2.455534 5.721237 7.879272 5.665598 4.826101 47 H 5.858997 9.678211 11.442028 3.498389 8.941536 48 H 4.854203 7.586929 9.732326 3.503402 7.224490 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927610 3.098629 0.000000 15 C 1.511943 2.923351 3.896610 2.497643 0.000000 16 C 3.176877 3.117254 1.397962 3.856923 4.507788 17 C 3.586202 3.662135 1.400478 3.651908 4.947126 18 C 3.693102 4.459651 5.944434 4.303325 2.231790 19 C 4.457995 4.424016 2.457947 4.878290 5.847111 20 C 4.761918 4.829533 2.447150 4.710303 6.199297 21 C 4.941078 2.548306 3.663139 6.170617 5.464747 22 C 3.934239 4.625565 6.236000 4.770284 2.452552 23 C 5.091406 5.112153 2.804804 5.214092 6.554165 24 C 4.957893 5.563969 7.076572 5.360066 3.595841 25 C 5.686740 3.495985 4.290460 6.627008 6.184583 26 C 6.194403 6.714478 8.378527 6.636021 4.748972 27 C 5.233979 5.791948 7.081819 5.410639 4.130384 28 C 7.386265 7.832968 9.479929 7.714772 5.997410 29 C 6.598500 7.055424 8.351331 6.685477 5.518911 30 C 7.568435 7.989994 9.476291 7.744370 6.327921 31 C 8.945428 9.309618 10.775922 9.054211 7.741596 32 H 1.093659 2.838211 2.639249 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587048 34 H 2.781357 1.089330 2.839844 4.260676 3.137704 35 H 2.172721 4.201324 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038337 1.093366 2.723374 38 H 3.236626 2.422258 2.762346 3.796263 3.771563 39 H 3.774079 3.895032 2.132920 3.656861 4.977998 40 H 5.167461 5.105772 3.433306 5.655366 6.482970 41 H 5.645316 5.738288 3.432396 5.414085 7.059276 42 H 5.129772 2.887603 3.960044 6.446128 5.647552 43 H 4.968837 5.511730 7.240143 5.807234 3.512404 44 H 6.537436 4.479822 5.093916 7.346987 7.024444 45 H 6.384030 6.906560 8.651704 6.939495 4.881944 46 H 4.577294 5.181756 6.231809 4.653695 3.718301 47 H 8.327266 8.741163 10.466013 8.688273 6.895608 48 H 7.057960 7.474645 8.593898 7.015685 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669884 6.866502 0.000000 19 C 1.387567 2.790647 8.032027 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800896 4.352643 6.837767 4.569117 5.043400 22 C 6.691858 7.346471 1.374756 8.042652 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844913 1.474387 9.298039 9.216263 25 C 4.952643 4.418288 7.270858 5.637824 5.159938 26 C 9.160855 9.208755 2.518006 10.530109 10.575917 27 C 8.135039 7.619921 2.489249 9.445293 8.997579 28 C 10.354924 10.202248 3.790253 11.718132 11.583966 29 C 9.456141 8.788655 3.771493 10.750171 10.157301 30 C 10.496200 10.022494 4.287724 11.826987 11.402494 31 C 11.842532 11.241091 5.720094 13.159602 12.612425 32 H 2.750731 3.857300 4.323177 3.978574 4.823988 33 H 4.149826 4.513291 3.628379 5.486148 5.771443 34 H 2.902039 4.139859 4.791177 4.181585 5.135330 35 H 4.588927 3.870993 4.121351 5.613338 5.026838 36 H 3.402003 3.024748 5.370346 4.186845 3.872563 37 H 4.571187 4.651742 4.315639 5.534675 5.600015 38 H 4.050797 2.940728 4.957548 5.114395 4.265031 39 H 3.355168 1.083172 6.667196 3.873757 2.151364 40 H 2.155750 3.873558 8.676203 1.082967 3.415448 41 H 3.845016 2.168451 8.975964 3.404313 1.083824 42 H 3.721615 4.830637 7.109794 4.414798 5.398653 43 H 7.612511 8.387924 2.218439 8.951145 9.636120 44 H 5.844299 4.979465 7.978437 6.428704 5.631604 45 H 9.289292 9.603530 2.749890 10.658828 10.943144 46 H 7.369379 6.657684 2.675478 8.636584 8.025450 47 H 11.288152 11.233574 4.665551 12.659242 12.613430 48 H 9.790287 8.865475 4.638582 11.031536 10.203250 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116590 8.889539 0.000000 24 C 7.804315 2.546449 9.844819 0.000000 25 C 2.096058 7.722294 5.704808 7.931767 0.000000 26 C 8.866465 3.040589 11.151281 1.406465 9.065505 27 C 7.928720 3.785775 9.802045 1.406135 7.695595 28 C 9.885588 4.426587 12.256481 2.431518 9.867197 29 C 9.051148 4.970837 11.038168 2.431243 8.620531 30 C 9.976765 5.237712 12.213626 2.813532 9.671291 31 C 11.193341 6.646523 13.486268 4.245917 10.733960 32 H 4.986676 4.229908 4.847634 5.704626 6.082907 33 H 3.212807 3.871122 6.152572 4.633065 3.882066 34 H 2.658149 4.642352 5.125871 6.040117 4.151326 35 H 6.441964 4.883769 5.769506 4.927683 6.570756 36 H 6.205530 5.795621 4.359811 6.424045 6.645253 37 H 7.051430 4.633137 5.967349 5.385283 7.643517 38 H 3.709967 5.718070 5.167910 5.629202 3.182079 39 H 4.733814 7.337602 3.378697 7.476996 4.359051 40 H 5.075417 8.535141 2.164661 10.006479 6.379542 41 H 5.829384 9.484967 2.145790 9.896390 5.632465 42 H 1.080850 6.991688 5.196259 8.194224 3.154959 43 H 7.673278 1.079819 9.861359 2.953570 8.536807 44 H 3.140449 8.543308 6.307214 8.497105 1.081039 45 H 9.046924 2.744149 11.396700 2.166607 9.473601 46 H 7.308801 4.047833 8.896048 2.148702 6.968524 47 H 10.748586 5.087279 13.247586 3.414328 10.790040 48 H 9.353596 5.911640 11.188437 3.414062 8.690999 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733652 4.909785 6.823701 6.145392 7.008907 34 H 7.083213 6.476362 8.293759 7.780470 8.610065 35 H 6.262557 4.725540 7.206748 5.914075 7.064965 36 H 7.717618 6.398437 8.780437 7.641865 8.755377 37 H 6.541032 5.591905 7.645920 6.848166 7.787933 38 H 6.965602 5.254142 7.809388 6.323625 7.537079 39 H 8.870168 7.072752 9.756074 8.149022 9.442428 40 H 11.179344 10.263173 12.416464 11.595522 12.615822 41 H 11.280772 9.549402 12.217313 10.632514 11.929684 42 H 9.188353 8.482224 10.289107 9.661916 10.512516 43 H 2.932052 4.329675 4.271319 5.333231 5.317429 44 H 9.627925 8.110069 10.316025 8.910198 9.992720 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324203 3.271140 0.000000 34 H 9.969289 2.631998 1.779506 0.000000 35 H 8.310309 3.063918 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730625 4.559515 1.776004 37 H 9.102762 2.483430 4.864427 4.903140 1.774367 38 H 8.700183 4.050710 2.602131 3.472969 3.491867 39 H 10.592194 4.314120 4.552824 4.598603 3.559436 40 H 13.975274 4.506064 6.160855 4.660332 6.484495 41 H 13.077565 5.801473 6.627304 6.136239 5.586596 42 H 11.776160 4.948295 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722179 5.433222 5.936488 44 H 10.955847 7.016594 4.777118 5.203771 7.172628 45 H 4.590951 6.867871 5.948297 7.113295 6.724858 46 H 4.608234 5.582589 4.415856 5.965819 3.871700 47 H 2.679506 8.980833 7.715784 9.136446 8.224856 48 H 2.681522 8.061401 6.627406 8.296548 6.131080 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830395 0.000000 39 H 3.164184 4.713444 2.454643 0.000000 40 H 4.993424 6.183429 6.090262 4.956631 0.000000 41 H 4.535131 6.302390 4.815650 2.503486 4.302640 42 H 6.467755 7.226495 4.536983 5.388228 4.703637 43 H 6.827654 5.588287 6.718538 8.400810 9.375069 44 H 7.335232 8.394376 3.709957 4.758052 7.205001 45 H 8.026150 6.748365 7.500527 9.376280 11.218919 46 H 5.569762 4.982425 4.337219 6.054044 9.507590 47 H 9.765319 8.558175 8.841853 10.813951 13.319397 48 H 7.888276 7.263613 6.398465 8.119466 11.935399 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666841 0.000000 44 H 5.920341 4.170250 9.359245 0.000000 45 H 11.718167 9.246042 2.271327 10.118315 0.000000 46 H 8.531366 7.926995 4.798472 7.359546 4.300287 47 H 13.268189 11.104842 4.721840 11.245075 2.456556 48 H 10.575624 10.055092 6.354236 8.860025 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694289 0.0623815 0.0590897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565351759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 -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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2321 1856. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000109 -0.000000321 -0.000000488 2 9 -0.000000033 -0.000000911 0.000000045 3 9 0.000000026 -0.000000083 -0.000000115 4 8 -0.000000297 0.000000188 0.000000189 5 7 -0.000000073 -0.000000467 0.000001038 6 7 -0.000000139 0.000000253 -0.000000231 7 7 -0.000000414 -0.000000021 0.000001085 8 7 -0.000000205 -0.000000511 0.000001272 9 7 -0.000000229 0.000001172 0.000000151 10 6 0.000000024 -0.000000141 0.000000167 11 6 0.000000105 -0.000000165 -0.000000448 12 6 -0.000000000 -0.000000386 0.000000325 13 6 0.000000068 -0.000000060 -0.000000399 14 6 0.000000194 0.000000252 -0.000000827 15 6 0.000000294 -0.000000729 -0.000000696 16 6 0.000000071 -0.000000400 -0.000000389 17 6 0.000000038 0.000000300 0.000000254 18 6 0.000000011 0.000000005 -0.000000306 19 6 0.000000021 -0.000000490 -0.000000140 20 6 0.000000002 0.000000308 0.000000062 21 6 -0.000000088 -0.000000767 0.000000840 22 6 0.000000256 -0.000000977 -0.000000535 23 6 0.000000098 -0.000000079 -0.000000136 24 6 0.000000077 0.000000197 -0.000000243 25 6 -0.000000375 0.000000190 0.000001323 26 6 0.000000174 -0.000000007 -0.000000351 27 6 -0.000000035 0.000000613 -0.000000218 28 6 -0.000000036 0.000000266 -0.000000236 29 6 -0.000000020 0.000000805 0.000000012 30 6 -0.000000034 0.000000708 -0.000000075 31 6 -0.000000019 0.000000992 -0.000000004 32 1 0.000000324 -0.000000439 -0.000000597 33 1 -0.000000039 -0.000000379 0.000000394 34 1 0.000000071 -0.000000719 0.000000175 35 1 0.000000096 0.000000540 -0.000000671 36 1 0.000000183 0.000000306 -0.000000798 37 1 0.000000250 0.000000152 -0.000001118 38 1 -0.000000173 0.000000348 0.000000411 39 1 -0.000000034 0.000000651 0.000000141 40 1 0.000000113 -0.000000798 -0.000000232 41 1 -0.000000078 0.000000604 0.000000089 42 1 -0.000000108 -0.000000997 0.000000891 43 1 0.000000235 -0.000000836 -0.000000542 44 1 -0.000000394 0.000000188 0.000001601 45 1 0.000000124 -0.000000358 -0.000000396 46 1 -0.000000046 0.000000680 -0.000000086 47 1 0.000000040 0.000000142 -0.000000261 48 1 -0.000000135 0.000001181 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001601 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000607 RMS 0.000000096 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 3.05D-11 DEPred=-1.56D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.28708484D-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= 1.53843714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000001 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=-1.784950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801155 2.573666 2 9 0 -3.571816 -1.088436 1.762075 3 9 0 -7.055757 -1.114341 -1.388154 4 8 0 -0.881494 0.248938 -1.298829 5 7 0 -2.097692 2.061155 0.693434 6 7 0 1.545449 -1.031314 0.247031 7 7 0 -1.780915 2.763220 -0.430087 8 7 0 -3.429261 3.811263 0.714033 9 7 0 8.644186 1.043180 -1.642083 10 6 0 -1.567085 -0.226789 -0.158138 11 6 0 -0.895876 -1.588496 0.252274 12 6 0 -1.417773 0.807709 0.993754 13 6 0 -3.056457 -0.467855 -0.479198 14 6 0 -0.813847 -2.555120 -0.943456 15 6 0 0.473756 -1.417746 0.869463 16 6 0 -3.985252 -0.883653 0.479316 17 6 0 -3.549056 -0.283557 -1.777165 18 6 0 2.657253 -1.002422 1.071295 19 6 0 -5.327668 -1.107727 0.209035 20 6 0 -4.888877 -0.495663 -2.100927 21 6 0 -3.082332 2.703241 1.354403 22 6 0 2.414601 -1.387449 2.368534 23 6 0 -5.757331 -0.904308 -1.097025 24 6 0 3.950183 -0.573003 0.507601 25 6 0 -2.610160 3.797928 -0.369595 26 6 0 5.138486 -0.616787 1.258709 27 6 0 4.007941 -0.103751 -0.816666 28 6 0 6.344632 -0.202499 0.711602 29 6 0 5.210079 0.312392 -1.373803 30 6 0 6.390325 0.267283 -0.612929 31 6 0 7.633465 0.695275 -1.181396 32 1 0 -1.542248 -2.027675 1.017399 33 1 0 -0.355613 1.018402 1.134295 34 1 0 -1.835897 0.425651 1.924260 35 1 0 -0.157226 -2.147937 -1.712958 36 1 0 -1.803883 -2.721147 -1.375109 37 1 0 -0.415028 -3.519417 -0.617076 38 1 0 -1.049490 1.210154 -1.366277 39 1 0 -2.849498 0.027235 -2.543514 40 1 0 -6.008127 -1.427817 0.988352 41 1 0 -5.258933 -0.349802 -3.109122 42 1 0 -3.501920 2.336899 2.280674 43 1 0 3.102669 -1.446923 3.198616 44 1 0 -2.616086 4.564914 -1.131398 45 1 0 5.127370 -0.983314 2.279623 46 1 0 3.094391 -0.070025 -1.398063 47 1 0 7.254707 -0.241887 1.300140 48 1 0 5.242807 0.673992 -2.395836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456581 0.000000 3 F 8.782206 4.697069 0.000000 4 O 4.676222 4.289001 6.323609 0.000000 5 N 5.154886 3.637988 6.244933 2.955061 0.000000 6 N 2.575968 5.337135 8.755653 3.149409 4.799491 7 N 6.022556 4.779974 6.616444 2.808076 1.362184 8 N 7.241514 5.012560 6.467785 4.820051 2.199176 9 N 9.388879 12.859346 15.849530 9.564895 11.039876 10 C 3.913955 2.906647 5.694401 1.413339 2.498281 11 C 2.854686 3.112910 6.392179 2.404639 3.867678 12 C 3.742960 2.970788 6.415187 2.419867 1.457261 13 C 5.059763 2.382020 4.151933 2.432293 2.947912 14 C 3.923029 4.132487 6.421451 2.827297 5.063365 15 C 1.768805 4.155942 7.866540 3.052216 4.329674 16 C 5.260101 1.363208 3.601203 3.752050 3.504372 17 C 6.303253 3.629678 3.624705 2.761928 3.702431 18 C 2.554503 6.267844 10.020179 4.439157 5.669020 19 C 6.559985 2.344210 2.353157 4.886989 4.550736 20 C 7.441400 4.124174 2.363510 4.154144 4.704942 21 C 6.039659 3.844815 6.154970 4.231659 1.348581 22 C 1.725638 6.024483 10.191908 5.195340 5.921117 23 C 7.526508 3.603447 1.347137 5.014428 5.039115 24 C 4.000754 7.643287 11.181129 5.223396 6.599251 25 C 7.163514 5.417135 6.703073 4.055502 2.099770 26 C 4.730119 8.737573 12.488114 6.597775 7.736484 27 C 4.997736 8.066735 11.124446 4.925793 6.651765 28 C 6.107512 10.011210 13.594516 7.514155 8.740555 29 C 6.318623 9.429619 12.348542 6.092364 7.793276 30 C 6.798877 10.330676 13.539090 7.304118 8.773311 31 C 8.227313 11.721944 14.801713 8.527457 10.003801 32 H 2.781433 2.357086 6.084377 3.314283 4.139082 33 H 3.353844 3.895746 7.470159 2.605517 2.077626 34 H 3.475206 2.309151 6.371076 3.366068 2.063575 35 H 4.395669 4.985762 6.983090 2.537927 5.222317 36 H 4.792828 3.953891 5.492192 3.110952 5.218774 37 H 3.807226 4.640618 7.104803 3.857833 5.974243 38 H 5.275995 4.629495 6.440419 0.978115 2.462791 39 H 6.519092 4.506057 4.508953 2.339110 3.896136 40 H 6.953452 2.578651 2.616024 5.858761 5.248943 41 H 8.398247 5.207735 2.602850 4.774686 5.501417 42 H 5.941740 3.465076 6.164504 4.902964 2.137105 43 H 2.458085 6.836732 11.150905 6.243116 6.754724 44 H 8.099236 6.422302 7.213219 4.654514 3.141267 45 H 4.460954 8.715202 12.723928 7.101422 7.999144 46 H 4.925316 7.447278 10.203734 3.989893 5.989492 47 H 6.807331 10.869389 14.586894 8.555309 9.650879 48 H 7.140770 9.904138 12.468690 6.236278 8.083981 6 7 8 9 10 6 N 0.000000 7 N 5.091333 0.000000 8 N 6.958187 2.263724 0.000000 9 N 7.633109 10.635328 12.608794 0.000000 10 C 3.240261 3.009956 4.531473 10.396393 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566550 2.446062 3.625695 10.404139 1.555421 13 C 4.692806 3.474085 4.457985 11.854981 1.542537 14 C 3.050496 5.429872 7.079441 10.143483 2.570062 15 C 1.298182 4.924718 6.526885 8.894939 2.576698 16 C 5.537545 4.357270 4.733545 12.950511 2.585604 17 C 5.532674 3.771444 4.794577 12.265954 2.559820 18 C 1.384325 6.010952 7.768195 6.884059 4.467454 19 C 6.873647 5.288872 5.296738 14.257130 3.879800 20 C 6.870253 4.803275 5.348278 13.627999 3.857592 21 C 6.048928 2.209455 1.325951 12.216627 3.628888 22 C 2.320137 6.531669 7.994667 7.797482 4.856442 23 C 7.426521 5.450455 5.562055 14.542816 4.347263 24 C 2.461847 6.697397 8.586069 5.409885 5.568062 25 C 6.400851 1.327376 1.358438 11.656251 4.163060 26 C 3.755694 7.883818 9.659740 4.843555 6.864710 27 C 2.838255 6.471462 8.542970 4.846807 5.615133 28 C 4.892333 8.724876 10.565949 3.518451 7.959417 29 C 4.226365 7.468008 9.551929 3.521239 6.906411 30 C 5.089077 8.545893 10.523539 2.596356 7.985695 31 C 6.487331 9.668062 11.648431 1.163970 9.303085 32 H 3.334677 5.010474 6.143780 10.966605 2.150742 33 H 2.933020 2.742839 4.174207 9.418348 2.165306 34 H 4.045904 3.318163 3.932662 11.087483 2.198709 35 H 2.826217 5.329314 7.218626 9.362324 2.845343 36 H 4.087162 5.565238 7.048315 11.108716 2.785482 37 H 3.283414 6.432118 8.037184 10.194965 3.518417 38 H 3.789545 1.955364 4.093503 9.699037 1.947386 39 H 5.312553 3.618571 5.026589 11.573656 2.720134 40 H 7.600216 6.119321 5.845833 15.090239 4.741282 41 H 7.617600 5.381890 5.939585 14.049531 4.727915 42 H 6.399725 3.239110 2.152531 12.829249 4.032851 43 H 3.362963 7.398796 8.745729 7.767972 5.879041 44 H 7.108882 2.106050 2.152872 11.809198 5.000806 45 H 4.118725 8.312848 9.932521 5.643975 7.164547 46 H 2.455531 5.721265 7.879301 5.665598 4.826112 47 H 5.858999 9.678162 11.441972 3.498389 8.941523 48 H 4.854202 7.586944 9.732344 3.503402 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896612 2.497643 0.000000 16 C 3.176884 3.117258 1.397962 3.856928 4.507796 17 C 3.586202 3.662133 1.400478 3.651908 4.947124 18 C 3.693103 4.459644 5.944432 4.303328 2.231790 19 C 4.458003 4.424021 2.457947 4.878295 5.847119 20 C 4.761921 4.829533 2.447150 4.710304 6.199297 21 C 4.941081 2.548306 3.663142 6.170619 5.464747 22 C 3.934239 4.625563 6.236001 4.770285 2.452552 23 C 5.091411 5.112155 2.804804 5.214096 6.554170 24 C 4.957893 5.563960 7.076569 5.360069 3.595841 25 C 5.686743 3.495986 4.290466 6.627011 6.184582 26 C 6.194405 6.714456 8.378519 6.636033 4.748974 27 C 5.233977 5.791955 7.081819 5.410631 4.130384 28 C 7.386267 7.832947 9.479921 7.714783 5.997410 29 C 6.598499 7.055429 8.351330 6.685470 5.518910 30 C 7.568436 7.989986 9.476286 7.744372 6.327922 31 C 8.945428 9.309609 10.775917 9.054213 7.741596 32 H 1.093659 2.838213 2.639255 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781360 1.089329 2.839847 4.260678 3.137707 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267718 2.729272 1.092730 3.453201 37 H 2.171507 4.724859 4.038340 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796261 3.771561 39 H 3.774076 3.895027 2.132919 3.656859 4.977991 40 H 5.167469 5.105777 3.433306 5.655373 6.482981 41 H 5.645317 5.738286 3.432395 5.414086 7.059275 42 H 5.129775 2.887603 3.960047 6.446130 5.647554 43 H 4.968836 5.511731 7.240146 5.807233 3.512404 44 H 6.537440 4.479823 5.093923 7.346991 7.024442 45 H 6.384034 6.906527 8.651694 6.939515 4.881947 46 H 4.577292 5.181779 6.231814 4.653675 3.718300 47 H 8.327268 8.741135 10.466003 8.688288 6.895609 48 H 7.057958 7.474659 8.593899 7.015671 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669889 6.866495 0.000000 19 C 1.387567 2.790647 8.032033 0.000000 20 C 2.761291 1.394608 8.201455 2.429627 0.000000 21 C 3.800901 4.352644 6.837758 4.569122 5.043401 22 C 6.691867 7.346469 1.374756 8.042662 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941563 7.844903 1.474387 9.298042 9.216256 25 C 4.952648 4.418291 7.270844 5.637829 5.159940 26 C 9.160855 9.208743 2.518006 10.530110 10.575908 27 C 8.135044 7.619914 2.489249 9.445296 8.997571 28 C 10.354923 10.202235 3.790253 11.718132 11.583954 29 C 9.456145 8.788645 3.771493 10.750173 10.157291 30 C 10.496201 10.022482 4.287725 11.826987 11.402482 31 C 11.842532 11.241078 5.720094 13.159601 12.612411 32 H 2.750743 3.857306 4.323177 3.978588 4.823996 33 H 4.149830 4.513289 3.628369 5.486152 5.771441 34 H 2.902045 4.139860 4.791173 4.181592 5.135332 35 H 4.588929 3.870988 4.121354 5.613339 5.026833 36 H 3.402007 3.024751 5.370348 4.186849 3.872568 37 H 4.571196 4.651744 4.315643 5.534685 5.600020 38 H 4.050795 2.940719 4.957540 5.114390 4.265021 39 H 3.355168 1.083172 6.667184 3.873757 2.151364 40 H 2.155750 3.873558 8.676212 1.082967 3.415448 41 H 3.845016 2.168451 8.975957 3.404313 1.083824 42 H 3.721619 4.830638 7.109787 4.414803 5.398655 43 H 7.612521 8.387923 2.218439 8.951158 9.636122 44 H 5.844304 4.979470 7.978421 6.428708 5.631607 45 H 9.289290 9.603517 2.749891 10.658829 10.943136 46 H 7.369389 6.657680 2.675478 8.636589 8.025444 47 H 11.288149 11.233558 4.665551 12.659240 12.613417 48 H 9.790293 8.865467 4.638583 11.031538 10.203239 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116593 8.889545 0.000000 24 C 7.804301 2.546449 9.844816 0.000000 25 C 2.096058 7.722287 5.704811 7.931747 0.000000 26 C 8.866431 3.040588 11.151277 1.406466 9.065462 27 C 7.928727 3.785777 9.802042 1.406135 7.695598 28 C 9.885554 4.426587 12.256475 2.431518 9.867153 29 C 9.051152 4.970839 11.038163 2.431243 8.620529 30 C 9.976749 5.237713 12.213620 2.813532 9.671266 31 C 11.193325 6.646524 13.486260 4.245917 10.733934 32 H 4.986681 4.229907 4.847645 5.704626 6.082913 33 H 3.212807 3.871118 6.152574 4.633054 3.882065 34 H 2.658149 4.642353 5.125876 6.040111 4.151326 35 H 6.441962 4.883770 5.769503 4.927687 6.570755 36 H 6.205534 5.795621 4.359815 6.424047 6.645260 37 H 7.051434 4.633137 5.967357 5.385288 7.643520 38 H 3.709967 5.718067 5.167902 5.629191 3.182081 39 H 4.733812 7.337594 3.378697 7.476981 4.359052 40 H 5.075422 8.535156 2.164662 10.006486 6.379546 41 H 5.829384 9.484965 2.145790 9.896379 5.632465 42 H 1.080850 6.991689 5.196263 8.194214 3.154959 43 H 7.673279 1.079819 9.861367 2.953571 8.536803 44 H 3.140449 8.543300 6.307217 8.497082 1.081039 45 H 9.046874 2.744147 11.396697 2.166607 9.473542 46 H 7.308829 4.047836 8.896046 2.148702 6.968552 47 H 10.748540 5.087278 13.247579 3.414328 10.789983 48 H 9.353614 5.911642 11.188431 3.414062 8.691014 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417274 33 H 5.733624 4.909794 6.823676 6.145399 7.008897 34 H 7.083195 6.476371 8.293743 7.780477 8.610060 35 H 6.262570 4.725531 7.206759 5.914068 7.064968 36 H 7.717630 6.398430 8.780447 7.641859 8.755379 37 H 6.541051 5.591893 7.645936 6.848155 7.787936 38 H 6.965581 5.254144 7.809367 6.323625 7.537067 39 H 8.870150 7.072738 9.756054 8.149007 9.442410 40 H 11.179349 10.263180 12.416467 11.595527 12.615826 41 H 11.280760 9.549389 12.217297 10.632499 11.929668 42 H 9.188323 8.482234 10.289077 9.661922 10.512504 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627878 8.110070 10.315976 8.910194 9.992691 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324194 3.271140 0.000000 34 H 9.969283 2.632002 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559517 1.776004 37 H 9.102765 2.483431 4.864426 4.903144 1.774367 38 H 8.700172 4.050711 2.602133 3.472969 3.491862 39 H 10.592175 4.314123 4.552818 4.598600 3.559428 40 H 13.975277 4.506079 6.160861 4.660341 6.484497 41 H 13.077547 5.801481 6.627301 6.136240 5.586589 42 H 11.776148 4.948301 3.598870 2.560378 6.873851 43 H 6.655948 5.164323 4.722178 5.433226 5.936488 44 H 10.955816 7.016600 4.777117 5.203772 7.172627 45 H 4.590951 6.867875 5.948256 7.113266 6.724879 46 H 4.608234 5.582586 4.415885 5.965842 3.871677 47 H 2.679506 8.980835 7.715751 9.136422 8.224873 48 H 2.681522 8.061399 6.627424 8.296563 6.131065 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830392 0.000000 39 H 3.164188 4.713443 2.454631 0.000000 40 H 4.993428 6.183441 6.090259 4.956631 0.000000 41 H 4.535135 6.302394 4.815639 2.503486 4.302640 42 H 6.467759 7.226499 4.536983 5.388226 4.703643 43 H 6.827653 5.588285 6.718536 8.400803 9.375086 44 H 7.335240 8.394379 3.709960 4.758054 7.205006 45 H 8.026169 6.748397 7.500499 9.376262 11.218924 46 H 5.569745 4.982396 4.337237 6.054035 9.507598 47 H 9.765333 8.558199 8.841827 10.813929 13.319400 48 H 7.888263 7.263592 6.398474 8.119453 11.935404 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666845 0.000000 44 H 5.920343 4.170250 9.359240 0.000000 45 H 11.718157 9.245997 2.271321 10.118252 0.000000 46 H 8.531355 7.927024 4.798476 7.359574 4.300288 47 H 13.268173 11.104801 4.721837 11.245012 2.456555 48 H 10.575608 10.055111 6.354240 8.860039 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694283 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564760782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000001 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1644 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 821 242. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000319 -0.000001288 -0.000000678 2 9 0.000000305 -0.000000787 -0.000000492 3 9 0.000000047 -0.000000101 -0.000000127 4 8 0.000000186 0.000000535 0.000000086 5 7 -0.000000227 -0.000000302 0.000000480 6 7 0.000000310 -0.000000204 -0.000000484 7 7 -0.000000036 0.000000026 0.000000879 8 7 -0.000000359 -0.000000488 0.000001494 9 7 -0.000000044 0.000001228 0.000000075 10 6 -0.000000019 0.000000005 -0.000000169 11 6 0.000000141 -0.000000138 -0.000000473 12 6 -0.000000081 -0.000000487 0.000000350 13 6 -0.000000045 -0.000000102 0.000000361 14 6 0.000000126 0.000000237 -0.000000726 15 6 -0.000000047 0.000000283 -0.000000175 16 6 0.000000081 -0.000000532 0.000000127 17 6 -0.000000122 0.000000312 -0.000000175 18 6 0.000000191 -0.000000309 -0.000000451 19 6 0.000000149 -0.000000468 -0.000000204 20 6 -0.000000069 0.000000308 -0.000000030 21 6 -0.000000267 -0.000000588 0.000001184 22 6 0.000000077 -0.000000165 -0.000000442 23 6 -0.000000041 -0.000000092 -0.000000046 24 6 0.000000028 0.000000072 -0.000000305 25 6 -0.000000243 -0.000000373 0.000001379 26 6 -0.000000019 -0.000000024 -0.000000294 27 6 -0.000000014 0.000000533 -0.000000024 28 6 0.000000099 0.000000244 -0.000000213 29 6 -0.000000125 0.000000896 -0.000000060 30 6 -0.000000060 0.000000672 -0.000000068 31 6 -0.000000173 0.000000953 0.000000062 32 1 0.000000024 -0.000000467 -0.000000569 33 1 -0.000000065 -0.000000418 0.000000354 34 1 -0.000000040 -0.000000825 0.000000280 35 1 0.000000117 0.000000552 -0.000000657 36 1 0.000000138 0.000000313 -0.000000807 37 1 0.000000240 0.000000186 -0.000001090 38 1 -0.000000106 0.000000383 0.000000507 39 1 -0.000000142 0.000000564 0.000000112 40 1 0.000000152 -0.000000774 -0.000000277 41 1 -0.000000069 0.000000614 0.000000061 42 1 -0.000000130 -0.000001033 0.000000907 43 1 0.000000162 -0.000000774 -0.000000525 44 1 -0.000000392 0.000000145 0.000001598 45 1 0.000000151 -0.000000341 -0.000000494 46 1 -0.000000042 0.000000708 -0.000000083 47 1 0.000000060 0.000000124 -0.000000270 48 1 -0.000000127 0.000001189 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001598 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000652 RMS 0.000000103 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -1.50D-11 DEPred=-1.78D-11 R= 8.41D-01 Trust test= 8.41D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.49789762D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 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0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.053288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801146 2.573666 2 9 0 -3.571800 -1.088431 1.762075 3 9 0 -7.055756 -1.114363 -1.388138 4 8 0 -0.881492 0.248947 -1.298834 5 7 0 -2.097701 2.061161 0.693426 6 7 0 1.545452 -1.031311 0.247031 7 7 0 -1.780928 2.763224 -0.430098 8 7 0 -3.429279 3.811261 0.714021 9 7 0 8.644197 1.043166 -1.642075 10 6 0 -1.567085 -0.226781 -0.158144 11 6 0 -0.895874 -1.588485 0.252272 12 6 0 -1.417776 0.807719 0.993747 13 6 0 -3.056456 -0.467852 -0.479200 14 6 0 -0.813843 -2.555113 -0.943455 15 6 0 0.473757 -1.417733 0.869464 16 6 0 -3.985245 -0.883653 0.479319 17 6 0 -3.549061 -0.283562 -1.777166 18 6 0 2.657255 -1.002419 1.071296 19 6 0 -5.327661 -1.107735 0.209045 20 6 0 -4.888882 -0.495675 -2.100922 21 6 0 -3.082343 2.703243 1.354395 22 6 0 2.414600 -1.387435 2.368538 23 6 0 -5.757330 -0.904322 -1.097015 24 6 0 3.950187 -0.573006 0.507603 25 6 0 -2.610179 3.797927 -0.369609 26 6 0 5.138496 -0.616830 1.258700 27 6 0 4.007941 -0.103719 -0.816651 28 6 0 6.344644 -0.202545 0.711594 29 6 0 5.210080 0.312423 -1.373787 30 6 0 6.390332 0.267275 -0.612924 31 6 0 7.633474 0.695264 -1.181390 32 1 0 -1.542248 -2.027663 1.017396 33 1 0 -0.355617 1.018416 1.134288 34 1 0 -1.835898 0.425659 1.924254 35 1 0 -0.157219 -2.147932 -1.712956 36 1 0 -1.803878 -2.721140 -1.375110 37 1 0 -0.415026 -3.519409 -0.617071 38 1 0 -1.049492 1.210163 -1.366283 39 1 0 -2.849509 0.027230 -2.543519 40 1 0 -6.008115 -1.427826 0.988365 41 1 0 -5.258943 -0.349820 -3.109116 42 1 0 -3.501928 2.336902 2.280666 43 1 0 3.102664 -1.446902 3.198622 44 1 0 -2.616111 4.564910 -1.131414 45 1 0 5.127383 -0.983390 2.279601 46 1 0 3.094387 -0.069963 -1.398040 47 1 0 7.254724 -0.241965 1.300122 48 1 0 5.242806 0.674051 -2.395810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456564 0.000000 3 F 8.782195 4.697070 0.000000 4 O 4.676226 4.288998 6.323616 0.000000 5 N 5.154891 3.637981 6.244932 2.955060 0.000000 6 N 2.575969 5.337124 8.755653 3.149415 4.799501 7 N 6.022562 4.779968 6.616445 2.808073 1.362184 8 N 7.241519 5.012556 6.467781 4.820050 2.199176 9 N 9.388878 12.859336 15.849541 9.564902 11.039893 10 C 3.913958 2.906641 5.694401 1.413340 2.498280 11 C 2.854686 3.112898 6.392173 2.404640 3.867676 12 C 3.742965 2.970779 6.415185 2.419867 1.457260 13 C 5.059762 2.382018 4.151933 2.432297 2.947909 14 C 3.923027 4.132478 6.421446 2.827300 5.063364 15 C 1.768805 4.155926 7.866534 3.052219 4.329675 16 C 5.260091 1.363207 3.601203 3.752051 3.504367 17 C 6.303254 3.629678 3.624705 2.761936 3.702431 18 C 2.554503 6.267831 10.020176 4.439163 5.669031 19 C 6.559972 2.344211 2.353157 4.886993 4.550732 20 C 7.441396 4.124174 2.363510 4.154152 4.704943 21 C 6.039662 3.844810 6.154967 4.231659 1.348581 22 C 1.725638 6.024465 10.191900 5.195342 5.921121 23 C 7.526499 3.603448 1.347137 5.014435 5.039113 24 C 4.000753 7.643275 11.181130 5.223403 6.599266 25 C 7.163520 5.417129 6.703070 4.055499 2.099770 26 C 4.730118 8.737565 12.488117 6.597788 7.736518 27 C 4.997735 8.066719 11.124450 4.925792 6.651759 28 C 6.107512 10.011202 13.594521 7.514167 8.740588 29 C 6.318623 9.429605 12.348549 6.092364 7.793274 30 C 6.798876 10.330665 13.539097 7.304124 8.773328 31 C 8.227312 11.721933 14.801722 8.527464 10.003818 32 H 2.781434 2.357071 6.084363 3.314283 4.139077 33 H 3.353851 3.895736 7.470157 2.605515 2.077627 34 H 3.475207 2.309140 6.371069 3.366068 2.063576 35 H 4.395666 4.985755 6.983093 2.537932 5.222318 36 H 4.792827 3.953886 5.492187 3.110953 5.218771 37 H 3.807222 4.640605 7.104793 3.857836 5.974241 38 H 5.275999 4.629492 6.440428 0.978115 2.462791 39 H 6.519098 4.506057 4.508953 2.339121 3.896139 40 H 6.953435 2.578652 2.616024 5.858763 5.248939 41 H 8.398245 5.207735 2.602850 4.774696 5.501419 42 H 5.941741 3.465072 6.164499 4.902964 2.137105 43 H 2.458085 6.836713 11.150895 6.243118 6.754725 44 H 8.099243 6.422296 7.213217 4.654510 3.141266 45 H 4.460954 8.715197 12.723928 7.101439 7.999192 46 H 4.925315 7.447258 10.203738 3.989882 5.989465 47 H 6.807331 10.869384 14.586900 8.555325 9.650923 48 H 7.140769 9.904122 12.468699 6.236273 8.083965 6 7 8 9 10 6 N 0.000000 7 N 5.091346 0.000000 8 N 6.958199 2.263725 0.000000 9 N 7.633109 10.635352 12.608820 0.000000 10 C 3.240266 3.009953 4.531470 10.396398 0.000000 11 C 2.504106 4.492919 5.982358 10.076066 1.572642 12 C 3.566558 2.446061 3.625694 10.404148 1.555421 13 C 4.692809 3.474081 4.457979 11.854987 1.542537 14 C 3.050493 5.429871 7.079438 10.143481 2.570061 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537542 4.357265 4.733540 12.950511 2.585602 17 C 5.532682 3.771444 4.794574 12.265969 2.559822 18 C 1.384324 6.010967 7.768208 6.884059 4.467459 19 C 6.873643 5.288870 5.296733 14.257132 3.879799 20 C 6.870258 4.803276 5.348275 13.628015 3.857594 21 C 6.048937 2.209456 1.325951 12.216645 3.628887 22 C 2.320137 6.531675 7.994672 7.797481 4.856444 23 C 7.426521 5.450454 5.562050 14.542826 4.347264 24 C 2.461847 6.697417 8.586089 5.409885 5.568067 25 C 6.400863 1.327376 1.358438 11.656280 4.163056 26 C 3.755693 7.883859 9.659784 4.843555 6.864721 27 C 2.838256 6.471459 8.542966 4.846807 5.615130 28 C 4.892332 8.724916 10.565993 3.518451 7.959427 29 C 4.226366 7.468010 9.551928 3.521239 6.906410 30 C 5.089077 8.545916 10.523563 2.596356 7.985699 31 C 6.487330 9.668085 11.648456 1.163970 9.303090 32 H 3.334678 5.010470 6.143773 10.966606 2.150741 33 H 2.933031 2.742840 4.174207 9.418357 2.165306 34 H 4.045908 3.318163 3.932661 11.087489 2.198709 35 H 2.826213 5.329316 7.218627 9.362321 2.845345 36 H 4.087160 5.565233 7.048309 11.108714 2.785481 37 H 3.283410 6.432117 8.037180 10.194962 3.518417 38 H 3.789554 1.955361 4.093502 9.699049 1.947386 39 H 5.312566 3.618574 5.026588 11.573677 2.720138 40 H 7.600209 6.119318 5.845827 15.090237 4.741280 41 H 7.617608 5.381893 5.939583 14.049552 4.727917 42 H 6.399732 3.239110 2.152532 12.829263 4.032850 43 H 3.362963 7.398800 8.745730 7.767971 5.879041 44 H 7.108896 2.106050 2.152872 11.809233 5.000801 45 H 4.118722 8.312902 9.932582 5.643975 7.164563 46 H 2.455534 5.721237 7.879271 5.665598 4.826101 47 H 5.858997 9.678214 11.442031 3.498389 8.941536 48 H 4.854203 7.586930 9.732327 3.503402 7.224490 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927610 3.098629 0.000000 15 C 1.511943 2.923351 3.896610 2.497643 0.000000 16 C 3.176877 3.117253 1.397962 3.856922 4.507788 17 C 3.586202 3.662135 1.400478 3.651908 4.947126 18 C 3.693102 4.459652 5.944434 4.303325 2.231790 19 C 4.457995 4.424016 2.457947 4.878289 5.847110 20 C 4.761918 4.829533 2.447150 4.710303 6.199297 21 C 4.941078 2.548306 3.663139 6.170617 5.464747 22 C 3.934239 4.625565 6.236000 4.770284 2.452552 23 C 5.091405 5.112152 2.804804 5.214092 6.554165 24 C 4.957893 5.563970 7.076573 5.360065 3.595841 25 C 5.686740 3.495985 4.290459 6.627008 6.184583 26 C 6.194403 6.714480 8.378527 6.636020 4.748972 27 C 5.233979 5.791948 7.081819 5.410639 4.130384 28 C 7.386265 7.832969 9.479929 7.714772 5.997410 29 C 6.598500 7.055425 8.351331 6.685477 5.518911 30 C 7.568435 7.989995 9.476291 7.744370 6.327921 31 C 8.945428 9.309619 10.775923 9.054211 7.741596 32 H 1.093659 2.838211 2.639249 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587048 34 H 2.781357 1.089330 2.839844 4.260676 3.137704 35 H 2.172721 4.201324 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729269 1.092730 3.453201 37 H 2.171507 4.724858 4.038337 1.093366 2.723374 38 H 3.236627 2.422258 2.762346 3.796264 3.771563 39 H 3.774079 3.895032 2.132920 3.656861 4.977998 40 H 5.167460 5.105771 3.433306 5.655365 6.482970 41 H 5.645316 5.738288 3.432396 5.414085 7.059277 42 H 5.129772 2.887603 3.960044 6.446128 5.647552 43 H 4.968837 5.511730 7.240143 5.807234 3.512404 44 H 6.537436 4.479822 5.093916 7.346987 7.024444 45 H 6.384030 6.906562 8.651704 6.939494 4.881944 46 H 4.577295 5.181755 6.231809 4.653695 3.718301 47 H 8.327266 8.741164 10.466013 8.688272 6.895608 48 H 7.057960 7.474645 8.593898 7.015685 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669884 6.866502 0.000000 19 C 1.387567 2.790647 8.032027 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800896 4.352643 6.837768 4.569117 5.043399 22 C 6.691857 7.346472 1.374756 8.042651 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844913 1.474387 9.298039 9.216264 25 C 4.952643 4.418288 7.270859 5.637824 5.159937 26 C 9.160855 9.208756 2.518006 10.530109 10.575918 27 C 8.135038 7.619922 2.489249 9.445293 8.997580 28 C 10.354924 10.202249 3.790253 11.718132 11.583967 29 C 9.456141 8.788655 3.771493 10.750171 10.157302 30 C 10.496200 10.022495 4.287724 11.826988 11.402495 31 C 11.842532 11.241092 5.720094 13.159602 12.612426 32 H 2.750730 3.857300 4.323177 3.978573 4.823987 33 H 4.149825 4.513291 3.628380 5.486147 5.771443 34 H 2.902038 4.139859 4.791177 4.181584 5.135330 35 H 4.588927 3.870993 4.121350 5.613338 5.026838 36 H 3.402003 3.024747 5.370346 4.186844 3.872563 37 H 4.571187 4.651742 4.315639 5.534674 5.600015 38 H 4.050797 2.940729 4.957548 5.114395 4.265032 39 H 3.355168 1.083172 6.667197 3.873757 2.151364 40 H 2.155750 3.873558 8.676202 1.082967 3.415448 41 H 3.845016 2.168451 8.975964 3.404313 1.083824 42 H 3.721615 4.830637 7.109794 4.414798 5.398653 43 H 7.612510 8.387924 2.218439 8.951144 9.636120 44 H 5.844298 4.979465 7.978438 6.428704 5.631603 45 H 9.289292 9.603531 2.749890 10.658828 10.943145 46 H 7.369379 6.657684 2.675478 8.636584 8.025450 47 H 11.288152 11.233575 4.665551 12.659242 12.613431 48 H 9.790287 8.865476 4.638582 11.031536 10.203250 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116590 8.889538 0.000000 24 C 7.804316 2.546449 9.844819 0.000000 25 C 2.096058 7.722294 5.704807 7.931769 0.000000 26 C 8.866467 3.040589 11.151281 1.406465 9.065508 27 C 7.928720 3.785775 9.802045 1.406135 7.695596 28 C 9.885590 4.426587 12.256482 2.431518 9.867200 29 C 9.051148 4.970837 11.038168 2.431243 8.620532 30 C 9.976766 5.237712 12.213627 2.813532 9.671293 31 C 11.193343 6.646523 13.486269 4.245917 10.733962 32 H 4.986676 4.229908 4.847633 5.704626 6.082907 33 H 3.212807 3.871123 6.152572 4.633066 3.882066 34 H 2.658149 4.642352 5.125870 6.040117 4.151326 35 H 6.441964 4.883769 5.769506 4.927683 6.570756 36 H 6.205530 5.795621 4.359811 6.424044 6.645253 37 H 7.051430 4.633137 5.967348 5.385283 7.643517 38 H 3.709967 5.718070 5.167910 5.629203 3.182079 39 H 4.733814 7.337603 3.378697 7.476997 4.359050 40 H 5.075417 8.535140 2.164661 10.006479 6.379542 41 H 5.829384 9.484967 2.145790 9.896390 5.632465 42 H 1.080850 6.991688 5.196259 8.194225 3.154959 43 H 7.673278 1.079819 9.861359 2.953570 8.536807 44 H 3.140449 8.543309 6.307214 8.497107 1.081039 45 H 9.046927 2.744149 11.396700 2.166607 9.473604 46 H 7.308801 4.047833 8.896048 2.148702 6.968523 47 H 10.748588 5.087280 13.247586 3.414328 10.790044 48 H 9.353596 5.911640 11.188437 3.414062 8.690999 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733653 4.909785 6.823702 6.145393 7.008908 34 H 7.083214 6.476362 8.293760 7.780470 8.610066 35 H 6.262556 4.725540 7.206747 5.914075 7.064964 36 H 7.717617 6.398437 8.780436 7.641865 8.755377 37 H 6.541031 5.591906 7.645919 6.848166 7.787932 38 H 6.965603 5.254142 7.809389 6.323625 7.537079 39 H 8.870169 7.072753 9.756075 8.149023 9.442429 40 H 11.179343 10.263173 12.416463 11.595522 12.615822 41 H 11.280773 9.549403 12.217314 10.632515 11.929685 42 H 9.188355 8.482224 10.289109 9.661916 10.512518 43 H 2.932052 4.329675 4.271319 5.333231 5.317429 44 H 9.627928 8.110070 10.316028 8.910200 9.992723 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324204 3.271140 0.000000 34 H 9.969289 2.631998 1.779506 0.000000 35 H 8.310308 3.063918 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730625 4.559515 1.776004 37 H 9.102762 2.483430 4.864427 4.903140 1.774367 38 H 8.700184 4.050710 2.602131 3.472969 3.491867 39 H 10.592195 4.314120 4.552825 4.598603 3.559436 40 H 13.975274 4.506063 6.160855 4.660331 6.484494 41 H 13.077567 5.801472 6.627304 6.136238 5.586596 42 H 11.776162 4.948294 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722179 5.433222 5.936488 44 H 10.955850 7.016593 4.777118 5.203771 7.172628 45 H 4.590951 6.867871 5.948299 7.113296 6.724857 46 H 4.608234 5.582590 4.415856 5.965819 3.871701 47 H 2.679506 8.980833 7.715785 9.136448 8.224856 48 H 2.681522 8.061401 6.627406 8.296548 6.131080 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830396 0.000000 39 H 3.164184 4.713444 2.454644 0.000000 40 H 4.993424 6.183428 6.090262 4.956631 0.000000 41 H 4.535130 6.302390 4.815651 2.503486 4.302640 42 H 6.467755 7.226495 4.536983 5.388228 4.703636 43 H 6.827654 5.588287 6.718538 8.400810 9.375068 44 H 7.335232 8.394375 3.709957 4.758051 7.205001 45 H 8.026149 6.748363 7.500529 9.376281 11.218918 46 H 5.569763 4.982426 4.337218 6.054045 9.507589 47 H 9.765318 8.558173 8.841854 10.813952 13.319397 48 H 7.888276 7.263613 6.398465 8.119467 11.935399 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666841 0.000000 44 H 5.920341 4.170250 9.359246 0.000000 45 H 11.718168 9.246045 2.271328 10.118318 0.000000 46 H 8.531367 7.926995 4.798472 7.359546 4.300287 47 H 13.268190 11.104845 4.721840 11.245079 2.456556 48 H 10.575625 10.055092 6.354236 8.860025 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694289 0.0623815 0.0590897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565302097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 -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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2507. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3753 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2507. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000087 -0.000000229 -0.000000471 2 9 -0.000000060 -0.000000918 0.000000073 3 9 0.000000027 -0.000000081 -0.000000114 4 8 -0.000000336 0.000000161 0.000000196 5 7 -0.000000053 -0.000000483 0.000001072 6 7 -0.000000161 0.000000304 -0.000000207 7 7 -0.000000447 -0.000000021 0.000001104 8 7 -0.000000194 -0.000000506 0.000001253 9 7 -0.000000233 0.000001171 0.000000152 10 6 0.000000034 -0.000000148 0.000000190 11 6 0.000000104 -0.000000170 -0.000000448 12 6 0.000000003 -0.000000379 0.000000326 13 6 0.000000080 -0.000000056 -0.000000443 14 6 0.000000198 0.000000251 -0.000000833 15 6 0.000000310 -0.000000833 -0.000000733 16 6 0.000000067 -0.000000393 -0.000000411 17 6 0.000000050 0.000000300 0.000000278 18 6 0.000000013 0.000000032 -0.000000294 19 6 0.000000018 -0.000000491 -0.000000134 20 6 0.000000006 0.000000309 0.000000064 21 6 -0.000000079 -0.000000778 0.000000816 22 6 0.000000273 -0.000001047 -0.000000557 23 6 0.000000100 -0.000000081 -0.000000138 24 6 0.000000076 0.000000208 -0.000000241 25 6 -0.000000382 0.000000230 0.000001317 26 6 0.000000171 -0.000000009 -0.000000357 27 6 -0.000000034 0.000000617 -0.000000220 28 6 -0.000000044 0.000000265 -0.000000227 29 6 -0.000000028 0.000000797 0.000000012 30 6 -0.000000036 0.000000711 -0.000000080 31 6 -0.000000005 0.000000996 -0.000000010 32 1 0.000000344 -0.000000435 -0.000000601 33 1 -0.000000037 -0.000000378 0.000000396 34 1 0.000000079 -0.000000712 0.000000167 35 1 0.000000096 0.000000539 -0.000000673 36 1 0.000000185 0.000000304 -0.000000798 37 1 0.000000251 0.000000150 -0.000001120 38 1 -0.000000182 0.000000343 0.000000407 39 1 -0.000000024 0.000000659 0.000000139 40 1 0.000000112 -0.000000799 -0.000000231 41 1 -0.000000078 0.000000604 0.000000089 42 1 -0.000000107 -0.000000997 0.000000892 43 1 0.000000240 -0.000000841 -0.000000544 44 1 -0.000000394 0.000000191 0.000001603 45 1 0.000000123 -0.000000360 -0.000000390 46 1 -0.000000044 0.000000679 -0.000000086 47 1 0.000000043 0.000000143 -0.000000259 48 1 -0.000000133 0.000001181 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001603 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000699 RMS 0.000000110 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 1.09D-11 DEPred=-2.05D-11 R=-5.32D-01 Trust test=-5.32D-01 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.73878523D-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= 1.53843714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90972 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 -0.00000 0.00000 0.00000 0.00000 2.25020 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 -0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00623 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00390 0.00000 0.00000 0.00001 0.00001 -0.00388 D4 3.13391 0.00000 0.00000 0.00001 0.00001 3.13392 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 -0.00000 0.00000 0.00000 0.00000 -0.70597 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11852 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99644 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 1.09108 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D102 0.01177 -0.00000 0.00000 -0.00001 -0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.363313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801155 2.573666 2 9 0 -3.571817 -1.088436 1.762075 3 9 0 -7.055757 -1.114340 -1.388155 4 8 0 -0.881494 0.248937 -1.298829 5 7 0 -2.097691 2.061155 0.693435 6 7 0 1.545448 -1.031314 0.247031 7 7 0 -1.780914 2.763220 -0.430087 8 7 0 -3.429260 3.811263 0.714033 9 7 0 8.644186 1.043181 -1.642083 10 6 0 -1.567086 -0.226790 -0.158138 11 6 0 -0.895876 -1.588496 0.252274 12 6 0 -1.417773 0.807709 0.993754 13 6 0 -3.056457 -0.467855 -0.479198 14 6 0 -0.813848 -2.555121 -0.943456 15 6 0 0.473756 -1.417746 0.869463 16 6 0 -3.985252 -0.883653 0.479316 17 6 0 -3.549055 -0.283557 -1.777165 18 6 0 2.657253 -1.002423 1.071295 19 6 0 -5.327669 -1.107726 0.209035 20 6 0 -4.888876 -0.495662 -2.100927 21 6 0 -3.082332 2.703241 1.354404 22 6 0 2.414602 -1.387450 2.368534 23 6 0 -5.757331 -0.904307 -1.097026 24 6 0 3.950182 -0.573003 0.507601 25 6 0 -2.610159 3.797928 -0.369595 26 6 0 5.138485 -0.616785 1.258710 27 6 0 4.007940 -0.103753 -0.816666 28 6 0 6.344632 -0.202497 0.711602 29 6 0 5.210078 0.312391 -1.373804 30 6 0 6.390324 0.267284 -0.612930 31 6 0 7.633465 0.695276 -1.181397 32 1 0 -1.542248 -2.027676 1.017399 33 1 0 -0.355612 1.018402 1.134295 34 1 0 -1.835896 0.425650 1.924261 35 1 0 -0.157226 -2.147937 -1.712958 36 1 0 -1.803883 -2.721147 -1.375109 37 1 0 -0.415028 -3.519418 -0.617076 38 1 0 -1.049490 1.210153 -1.366277 39 1 0 -2.849498 0.027235 -2.543513 40 1 0 -6.008128 -1.427816 0.988352 41 1 0 -5.258932 -0.349801 -3.109123 42 1 0 -3.501919 2.336899 2.280674 43 1 0 3.102669 -1.446924 3.198616 44 1 0 -2.616085 4.564914 -1.131398 45 1 0 5.127369 -0.983311 2.279624 46 1 0 3.094391 -0.070028 -1.398064 47 1 0 7.254706 -0.241884 1.300141 48 1 0 5.242807 0.673989 -2.395837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456582 0.000000 3 F 8.782207 4.697069 0.000000 4 O 4.676222 4.289002 6.323609 0.000000 5 N 5.154886 3.637988 6.244933 2.955061 0.000000 6 N 2.575968 5.337136 8.755653 3.149408 4.799490 7 N 6.022555 4.779975 6.616444 2.808076 1.362184 8 N 7.241513 5.012561 6.467785 4.820051 2.199176 9 N 9.388879 12.859347 15.849529 9.564895 11.039875 10 C 3.913955 2.906647 5.694401 1.413339 2.498281 11 C 2.854686 3.112911 6.392179 2.404639 3.867678 12 C 3.742960 2.970789 6.415187 2.419867 1.457261 13 C 5.059763 2.382020 4.151933 2.432293 2.947912 14 C 3.923029 4.132488 6.421451 2.827296 5.063365 15 C 1.768805 4.155943 7.866541 3.052216 4.329674 16 C 5.260102 1.363208 3.601203 3.752050 3.504372 17 C 6.303253 3.629678 3.624704 2.761927 3.702431 18 C 2.554503 6.267845 10.020179 4.439157 5.669019 19 C 6.559985 2.344210 2.353157 4.886989 4.550737 20 C 7.441400 4.124174 2.363510 4.154143 4.704942 21 C 6.039658 3.844815 6.154970 4.231659 1.348581 22 C 1.725638 6.024484 10.191908 5.195340 5.921116 23 C 7.526508 3.603447 1.347137 5.014428 5.039115 24 C 4.000754 7.643288 11.181128 5.223396 6.599250 25 C 7.163513 5.417135 6.703073 4.055502 2.099771 26 C 4.730119 8.737574 12.488114 6.597774 7.736482 27 C 4.997736 8.066736 11.124445 4.925793 6.651765 28 C 6.107512 10.011210 13.594515 7.514154 8.740553 29 C 6.318623 9.429620 12.348541 6.092364 7.793276 30 C 6.798877 10.330676 13.539090 7.304117 8.773310 31 C 8.227313 11.721944 14.801712 8.527457 10.003800 32 H 2.781433 2.357088 6.084378 3.314283 4.139082 33 H 3.353843 3.895747 7.470159 2.605517 2.077626 34 H 3.475205 2.309152 6.371076 3.366068 2.063575 35 H 4.395669 4.985762 6.983090 2.537927 5.222316 36 H 4.792828 3.953891 5.492193 3.110952 5.218775 37 H 3.807226 4.640619 7.104804 3.857833 5.974244 38 H 5.275994 4.629496 6.440418 0.978115 2.462791 39 H 6.519092 4.506058 4.508953 2.339109 3.896136 40 H 6.953453 2.578651 2.616024 5.858760 5.248944 41 H 8.398247 5.207735 2.602850 4.774685 5.501417 42 H 5.941739 3.465076 6.164505 4.902964 2.137105 43 H 2.458085 6.836733 11.150905 6.243116 6.754724 44 H 8.099236 6.422303 7.213219 4.654514 3.141267 45 H 4.460954 8.715202 12.723928 7.101422 7.999142 46 H 4.925316 7.447279 10.203734 3.989893 5.989493 47 H 6.807331 10.869390 14.586894 8.555308 9.650877 48 H 7.140770 9.904139 12.468690 6.236278 8.083981 6 7 8 9 10 6 N 0.000000 7 N 5.091332 0.000000 8 N 6.958187 2.263724 0.000000 9 N 7.633109 10.635327 12.608792 0.000000 10 C 3.240260 3.009957 4.531473 10.396393 0.000000 11 C 2.504106 4.492921 5.982362 10.076066 1.572642 12 C 3.566550 2.446062 3.625695 10.404138 1.555421 13 C 4.692806 3.474085 4.457985 11.854981 1.542537 14 C 3.050496 5.429873 7.079441 10.143483 2.570062 15 C 1.298182 4.924718 6.526885 8.894939 2.576698 16 C 5.537546 4.357270 4.733545 12.950511 2.585604 17 C 5.532674 3.771444 4.794577 12.265953 2.559820 18 C 1.384325 6.010951 7.768194 6.884059 4.467454 19 C 6.873647 5.288872 5.296738 14.257130 3.879800 20 C 6.870252 4.803275 5.348279 13.627998 3.857592 21 C 6.048927 2.209455 1.325951 12.216625 3.628888 22 C 2.320137 6.531668 7.994667 7.797482 4.856442 23 C 7.426521 5.450455 5.562055 14.542816 4.347263 24 C 2.461847 6.697395 8.586068 5.409885 5.568062 25 C 6.400850 1.327376 1.358438 11.656249 4.163061 26 C 3.755695 7.883816 9.659738 4.843555 6.864709 27 C 2.838255 6.471462 8.542970 4.846807 5.615133 28 C 4.892333 8.724874 10.565946 3.518451 7.959416 29 C 4.226365 7.468008 9.551928 3.521239 6.906411 30 C 5.089078 8.545892 10.523537 2.596356 7.985694 31 C 6.487331 9.668060 11.648429 1.163970 9.303085 32 H 3.334677 5.010475 6.143781 10.966605 2.150742 33 H 2.933020 2.742839 4.174206 9.418347 2.165306 34 H 4.045904 3.318163 3.932662 11.087483 2.198709 35 H 2.826218 5.329314 7.218626 9.362324 2.845343 36 H 4.087162 5.565239 7.048315 11.108717 2.785482 37 H 3.283415 6.432119 8.037184 10.194965 3.518417 38 H 3.789544 1.955364 4.093503 9.699036 1.947386 39 H 5.312553 3.618571 5.026589 11.573654 2.720134 40 H 7.600216 6.119321 5.845833 15.090239 4.741283 41 H 7.617600 5.381890 5.939585 14.049530 4.727914 42 H 6.399725 3.239110 2.152531 12.829248 4.032851 43 H 3.362963 7.398796 8.745729 7.767972 5.879041 44 H 7.108881 2.106050 2.152872 11.809195 5.000806 45 H 4.118725 8.312846 9.932518 5.643975 7.164547 46 H 2.455531 5.721265 7.879301 5.665598 4.826112 47 H 5.858999 9.678160 11.441969 3.498389 8.941522 48 H 4.854202 7.586944 9.732344 3.503402 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098631 0.000000 15 C 1.511943 2.923351 3.896612 2.497643 0.000000 16 C 3.176885 3.117259 1.397962 3.856928 4.507796 17 C 3.586202 3.662133 1.400478 3.651908 4.947124 18 C 3.693103 4.459644 5.944432 4.303328 2.231791 19 C 4.458003 4.424021 2.457947 4.878295 5.847119 20 C 4.761921 4.829533 2.447150 4.710305 6.199297 21 C 4.941081 2.548307 3.663142 6.170619 5.464747 22 C 3.934239 4.625563 6.236001 4.770285 2.452552 23 C 5.091411 5.112155 2.804804 5.214096 6.554170 24 C 4.957893 5.563960 7.076568 5.360069 3.595841 25 C 5.686744 3.495986 4.290466 6.627012 6.184582 26 C 6.194405 6.714455 8.378519 6.636034 4.748974 27 C 5.233977 5.791955 7.081819 5.410631 4.130384 28 C 7.386267 7.832946 9.479920 7.714784 5.997410 29 C 6.598499 7.055429 8.351330 6.685470 5.518910 30 C 7.568436 7.989985 9.476285 7.744373 6.327922 31 C 8.945428 9.309609 10.775917 9.054213 7.741596 32 H 1.093659 2.838214 2.639256 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781360 1.089329 2.839847 4.260678 3.137707 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267718 2.729272 1.092730 3.453201 37 H 2.171507 4.724859 4.038340 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796261 3.771561 39 H 3.774076 3.895027 2.132919 3.656859 4.977991 40 H 5.167470 5.105777 3.433306 5.655373 6.482982 41 H 5.645317 5.738286 3.432395 5.414086 7.059275 42 H 5.129775 2.887603 3.960047 6.446131 5.647554 43 H 4.968836 5.511731 7.240146 5.807233 3.512404 44 H 6.537440 4.479823 5.093923 7.346991 7.024442 45 H 6.384034 6.906526 8.651694 6.939516 4.881947 46 H 4.577291 5.181779 6.231814 4.653674 3.718300 47 H 8.327268 8.741133 10.466002 8.688289 6.895609 48 H 7.057958 7.474659 8.593899 7.015671 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669889 6.866495 0.000000 19 C 1.387567 2.790647 8.032033 0.000000 20 C 2.761291 1.394608 8.201455 2.429627 0.000000 21 C 3.800901 4.352644 6.837757 4.569122 5.043401 22 C 6.691867 7.346469 1.374756 8.042663 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941563 7.844903 1.474387 9.298042 9.216255 25 C 4.952649 4.418292 7.270843 5.637829 5.159940 26 C 9.160855 9.208742 2.518006 10.530110 10.575907 27 C 8.135044 7.619913 2.489249 9.445296 8.997570 28 C 10.354923 10.202234 3.790253 11.718132 11.583953 29 C 9.456145 8.788645 3.771493 10.750173 10.157290 30 C 10.496201 10.022481 4.287725 11.826987 11.402481 31 C 11.842532 11.241077 5.720094 13.159601 12.612410 32 H 2.750744 3.857306 4.323177 3.978589 4.823997 33 H 4.149831 4.513288 3.628368 5.486153 5.771441 34 H 2.902046 4.139860 4.791173 4.181593 5.135333 35 H 4.588929 3.870987 4.121354 5.613339 5.026833 36 H 3.402007 3.024752 5.370348 4.186849 3.872568 37 H 4.571196 4.651745 4.315643 5.534686 5.600021 38 H 4.050795 2.940719 4.957539 5.114390 4.265021 39 H 3.355168 1.083173 6.667183 3.873757 2.151364 40 H 2.155750 3.873558 8.676213 1.082967 3.415448 41 H 3.845016 2.168451 8.975956 3.404313 1.083824 42 H 3.721620 4.830638 7.109787 4.414804 5.398656 43 H 7.612522 8.387923 2.218439 8.951158 9.636122 44 H 5.844305 4.979470 7.978420 6.428709 5.631607 45 H 9.289290 9.603517 2.749891 10.658829 10.943135 46 H 7.369389 6.657679 2.675478 8.636589 8.025443 47 H 11.288148 11.233558 4.665551 12.659240 12.613416 48 H 9.790293 8.865467 4.638583 11.031538 10.203238 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116594 8.889545 0.000000 24 C 7.804300 2.546449 9.844816 0.000000 25 C 2.096058 7.722287 5.704811 7.931745 0.000000 26 C 8.866429 3.040588 11.151277 1.406466 9.065459 27 C 7.928727 3.785777 9.802042 1.406135 7.695598 28 C 9.885552 4.426587 12.256475 2.431518 9.867151 29 C 9.051151 4.970839 11.038162 2.431243 8.620529 30 C 9.976747 5.237713 12.213620 2.813532 9.671264 31 C 11.193324 6.646524 13.486259 4.245917 10.733932 32 H 4.986682 4.229907 4.847646 5.704626 6.082914 33 H 3.212807 3.871118 6.152574 4.633053 3.882065 34 H 2.658149 4.642353 5.125876 6.040111 4.151327 35 H 6.441962 4.883771 5.769503 4.927688 6.570755 36 H 6.205534 5.795621 4.359815 6.424048 6.645260 37 H 7.051434 4.633137 5.967357 5.385288 7.643520 38 H 3.709967 5.718067 5.167902 5.629191 3.182081 39 H 4.733812 7.337594 3.378697 7.476980 4.359052 40 H 5.075422 8.535157 2.164662 10.006487 6.379547 41 H 5.829384 9.484965 2.145790 9.896378 5.632466 42 H 1.080850 6.991689 5.196264 8.194213 3.154959 43 H 7.673279 1.079819 9.861367 2.953571 8.536803 44 H 3.140449 8.543299 6.307218 8.497080 1.081039 45 H 9.046871 2.744147 11.396697 2.166607 9.473539 46 H 7.308830 4.047836 8.896046 2.148702 6.968553 47 H 10.748537 5.087278 13.247578 3.414328 10.789980 48 H 9.353614 5.911642 11.188430 3.414062 8.691014 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417274 33 H 5.733622 4.909794 6.823675 6.145399 7.008897 34 H 7.083193 6.476371 8.293742 7.780477 8.610059 35 H 6.262571 4.725531 7.206760 5.914068 7.064968 36 H 7.717630 6.398430 8.780447 7.641859 8.755379 37 H 6.541052 5.591892 7.645937 6.848155 7.787936 38 H 6.965580 5.254144 7.809366 6.323625 7.537067 39 H 8.870148 7.072737 9.756053 8.149006 9.442409 40 H 11.179349 10.263180 12.416468 11.595527 12.615827 41 H 11.280759 9.549389 12.217296 10.632498 11.929666 42 H 9.188321 8.482234 10.289076 9.661922 10.512503 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627875 8.110069 10.315973 8.910193 9.992689 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324193 3.271140 0.000000 34 H 9.969283 2.632002 1.779506 0.000000 35 H 8.310312 3.063919 4.262852 4.761370 0.000000 36 H 10.038576 2.504685 4.730626 4.559517 1.776004 37 H 9.102765 2.483431 4.864426 4.903144 1.774367 38 H 8.700172 4.050711 2.602133 3.472969 3.491861 39 H 10.592173 4.314123 4.552818 4.598600 3.559427 40 H 13.975277 4.506080 6.160861 4.660341 6.484497 41 H 13.077546 5.801481 6.627301 6.136240 5.586589 42 H 11.776147 4.948301 3.598870 2.560378 6.873851 43 H 6.655948 5.164323 4.722178 5.433226 5.936488 44 H 10.955814 7.016601 4.777117 5.203772 7.172627 45 H 4.590951 6.867875 5.948254 7.113264 6.724880 46 H 4.608234 5.582586 4.415886 5.965842 3.871676 47 H 2.679506 8.980835 7.715749 9.136421 8.224874 48 H 2.681522 8.061399 6.627425 8.296563 6.131065 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830392 0.000000 39 H 3.164188 4.713443 2.454630 0.000000 40 H 4.993428 6.183442 6.090258 4.956631 0.000000 41 H 4.535136 6.302394 4.815638 2.503486 4.302640 42 H 6.467759 7.226500 4.536983 5.388226 4.703643 43 H 6.827653 5.588285 6.718536 8.400802 9.375087 44 H 7.335241 8.394379 3.709960 4.758054 7.205006 45 H 8.026170 6.748398 7.500498 9.376260 11.218925 46 H 5.569744 4.982395 4.337237 6.054034 9.507598 47 H 9.765334 8.558200 8.841825 10.813928 13.319400 48 H 7.888262 7.263591 6.398474 8.119452 11.935404 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666845 0.000000 44 H 5.920343 4.170250 9.359239 0.000000 45 H 11.718156 9.245995 2.271320 10.118248 0.000000 46 H 8.531354 7.927025 4.798477 7.359574 4.300288 47 H 13.268172 11.104799 4.721837 11.245008 2.456555 48 H 10.575606 10.055111 6.354240 8.860039 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694283 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564784382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000001 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3498 3332. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3318 2890. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000343 -0.000001388 -0.000000696 2 9 0.000000333 -0.000000779 -0.000000524 3 9 0.000000047 -0.000000102 -0.000000128 4 8 0.000000227 0.000000563 0.000000079 5 7 -0.000000246 -0.000000286 0.000000442 6 7 0.000000336 -0.000000258 -0.000000509 7 7 -0.000000002 0.000000027 0.000000860 8 7 -0.000000370 -0.000000491 0.000001512 9 7 -0.000000038 0.000001230 0.000000073 10 6 -0.000000027 0.000000013 -0.000000194 11 6 0.000000142 -0.000000133 -0.000000473 12 6 -0.000000085 -0.000000495 0.000000350 13 6 -0.000000057 -0.000000106 0.000000411 14 6 0.000000121 0.000000238 -0.000000719 15 6 -0.000000066 0.000000394 -0.000000136 16 6 0.000000084 -0.000000540 0.000000153 17 6 -0.000000135 0.000000312 -0.000000202 18 6 0.000000192 -0.000000339 -0.000000464 19 6 0.000000153 -0.000000467 -0.000000211 20 6 -0.000000074 0.000000307 -0.000000032 21 6 -0.000000277 -0.000000577 0.000001210 22 6 0.000000059 -0.000000088 -0.000000421 23 6 -0.000000044 -0.000000091 -0.000000042 24 6 0.000000028 0.000000060 -0.000000308 25 6 -0.000000234 -0.000000415 0.000001385 26 6 -0.000000019 -0.000000022 -0.000000289 27 6 -0.000000015 0.000000528 -0.000000019 28 6 0.000000107 0.000000244 -0.000000220 29 6 -0.000000121 0.000000904 -0.000000061 30 6 -0.000000059 0.000000669 -0.000000063 31 6 -0.000000186 0.000000949 0.000000067 32 1 0.000000003 -0.000000471 -0.000000566 33 1 -0.000000067 -0.000000420 0.000000352 34 1 -0.000000049 -0.000000832 0.000000288 35 1 0.000000118 0.000000553 -0.000000656 36 1 0.000000135 0.000000314 -0.000000807 37 1 0.000000238 0.000000188 -0.000001088 38 1 -0.000000097 0.000000388 0.000000511 39 1 -0.000000152 0.000000556 0.000000113 40 1 0.000000154 -0.000000773 -0.000000279 41 1 -0.000000069 0.000000614 0.000000061 42 1 -0.000000132 -0.000001034 0.000000907 43 1 0.000000157 -0.000000768 -0.000000523 44 1 -0.000000391 0.000000141 0.000001597 45 1 0.000000152 -0.000000339 -0.000000501 46 1 -0.000000044 0.000000709 -0.000000083 47 1 0.000000058 0.000000123 -0.000000272 48 1 -0.000000128 0.000001189 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001597 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000749 RMS 0.000000118 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -2.68D-11 DEPred=-2.36D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.02050343D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.734401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801146 2.573666 2 9 0 -3.571799 -1.088431 1.762075 3 9 0 -7.055756 -1.114365 -1.388137 4 8 0 -0.881492 0.248948 -1.298834 5 7 0 -2.097702 2.061161 0.693425 6 7 0 1.545453 -1.031311 0.247031 7 7 0 -1.780929 2.763225 -0.430099 8 7 0 -3.429280 3.811261 0.714020 9 7 0 8.644198 1.043165 -1.642074 10 6 0 -1.567085 -0.226780 -0.158144 11 6 0 -0.895874 -1.588484 0.252272 12 6 0 -1.417776 0.807719 0.993747 13 6 0 -3.056456 -0.467852 -0.479200 14 6 0 -0.813843 -2.555112 -0.943455 15 6 0 0.473757 -1.417732 0.869464 16 6 0 -3.985244 -0.883653 0.479319 17 6 0 -3.549061 -0.283562 -1.777166 18 6 0 2.657256 -1.002419 1.071296 19 6 0 -5.327660 -1.107735 0.209045 20 6 0 -4.888883 -0.495676 -2.100922 21 6 0 -3.082344 2.703244 1.354394 22 6 0 2.414600 -1.387434 2.368538 23 6 0 -5.757330 -0.904323 -1.097014 24 6 0 3.950187 -0.573006 0.507603 25 6 0 -2.610181 3.797927 -0.369609 26 6 0 5.138496 -0.616833 1.258699 27 6 0 4.007941 -0.103717 -0.816651 28 6 0 6.344645 -0.202548 0.711594 29 6 0 5.210080 0.312424 -1.373787 30 6 0 6.390333 0.267274 -0.612924 31 6 0 7.633475 0.695262 -1.181390 32 1 0 -1.542248 -2.027662 1.017396 33 1 0 -0.355617 1.018417 1.134288 34 1 0 -1.835899 0.425660 1.924254 35 1 0 -0.157219 -2.147931 -1.712956 36 1 0 -1.803877 -2.721139 -1.375110 37 1 0 -0.415026 -3.519409 -0.617071 38 1 0 -1.049492 1.210164 -1.366283 39 1 0 -2.849509 0.027230 -2.543520 40 1 0 -6.008114 -1.427827 0.988366 41 1 0 -5.258944 -0.349822 -3.109116 42 1 0 -3.501929 2.336902 2.280666 43 1 0 3.102664 -1.446900 3.198623 44 1 0 -2.616113 4.564910 -1.131415 45 1 0 5.127384 -0.983394 2.279600 46 1 0 3.094387 -0.069960 -1.398039 47 1 0 7.254725 -0.241970 1.300121 48 1 0 5.242806 0.674054 -2.395809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456563 0.000000 3 F 8.782194 4.697070 0.000000 4 O 4.676226 4.288997 6.323617 0.000000 5 N 5.154892 3.637981 6.244932 2.955060 0.000000 6 N 2.575969 5.337123 8.755653 3.149416 4.799502 7 N 6.022563 4.779968 6.616445 2.808073 1.362183 8 N 7.241520 5.012555 6.467780 4.820050 2.199176 9 N 9.388878 12.859335 15.849541 9.564902 11.039895 10 C 3.913959 2.906641 5.694401 1.413340 2.498280 11 C 2.854686 3.112897 6.392173 2.404640 3.867676 12 C 3.742965 2.970779 6.415185 2.419867 1.457260 13 C 5.059762 2.382018 4.151933 2.432297 2.947909 14 C 3.923027 4.132477 6.421446 2.827300 5.063363 15 C 1.768805 4.155925 7.866534 3.052219 4.329675 16 C 5.260091 1.363207 3.601203 3.752051 3.504367 17 C 6.303254 3.629678 3.624705 2.761937 3.702431 18 C 2.554503 6.267830 10.020176 4.439163 5.669032 19 C 6.559971 2.344211 2.353157 4.886993 4.550732 20 C 7.441396 4.124174 2.363510 4.154153 4.704943 21 C 6.039663 3.844810 6.154966 4.231659 1.348581 22 C 1.725638 6.024464 10.191899 5.195343 5.921121 23 C 7.526498 3.603448 1.347137 5.014436 5.039113 24 C 4.000753 7.643274 11.181131 5.223404 6.599267 25 C 7.163520 5.417128 6.703070 4.055499 2.099769 26 C 4.730118 8.737564 12.488117 6.597788 7.736520 27 C 4.997735 8.066718 11.124450 4.925792 6.651759 28 C 6.107512 10.011201 13.594522 7.514168 8.740591 29 C 6.318623 9.429604 12.348549 6.092364 7.793274 30 C 6.798876 10.330664 13.539098 7.304125 8.773329 31 C 8.227312 11.721933 14.801723 8.527464 10.003819 32 H 2.781434 2.357069 6.084362 3.314283 4.139077 33 H 3.353852 3.895735 7.470157 2.605515 2.077627 34 H 3.475208 2.309139 6.371069 3.366068 2.063576 35 H 4.395666 4.985754 6.983093 2.537932 5.222318 36 H 4.792827 3.953886 5.492187 3.110953 5.218770 37 H 3.807221 4.640604 7.104792 3.857837 5.974241 38 H 5.276000 4.629492 6.440429 0.978115 2.462790 39 H 6.519099 4.506057 4.508953 2.339122 3.896140 40 H 6.953434 2.578652 2.616024 5.858764 5.248938 41 H 8.398245 5.207735 2.602850 4.774697 5.501419 42 H 5.941741 3.465072 6.164499 4.902964 2.137105 43 H 2.458085 6.836711 11.150894 6.243118 6.754725 44 H 8.099244 6.422296 7.213217 4.654510 3.141265 45 H 4.460954 8.715196 12.723928 7.101440 7.999195 46 H 4.925314 7.447257 10.203738 3.989882 5.989464 47 H 6.807331 10.869384 14.586900 8.555325 9.650926 48 H 7.140769 9.904121 12.468700 6.236273 8.083965 6 7 8 9 10 6 N 0.000000 7 N 5.091347 0.000000 8 N 6.958200 2.263725 0.000000 9 N 7.633109 10.635354 12.608822 0.000000 10 C 3.240266 3.009953 4.531470 10.396398 0.000000 11 C 2.504106 4.492919 5.982358 10.076066 1.572642 12 C 3.566559 2.446061 3.625694 10.404149 1.555421 13 C 4.692809 3.474080 4.457979 11.854988 1.542537 14 C 3.050492 5.429870 7.079438 10.143481 2.570061 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537542 4.357265 4.733539 12.950511 2.585602 17 C 5.532682 3.771444 4.794573 12.265970 2.559822 18 C 1.384324 6.010968 7.768209 6.884059 4.467459 19 C 6.873642 5.288869 5.296732 14.257132 3.879799 20 C 6.870258 4.803276 5.348275 13.628016 3.857594 21 C 6.048938 2.209456 1.325951 12.216647 3.628887 22 C 2.320137 6.531676 7.994673 7.797481 4.856444 23 C 7.426521 5.450454 5.562050 14.542827 4.347264 24 C 2.461847 6.697418 8.586090 5.409885 5.568068 25 C 6.400864 1.327376 1.358438 11.656282 4.163056 26 C 3.755693 7.883861 9.659787 4.843555 6.864722 27 C 2.838256 6.471460 8.542966 4.846807 5.615130 28 C 4.892332 8.724919 10.565996 3.518451 7.959428 29 C 4.226366 7.468010 9.551929 3.521239 6.906410 30 C 5.089077 8.545918 10.523565 2.596356 7.985700 31 C 6.487330 9.668087 11.648458 1.163970 9.303090 32 H 3.334678 5.010469 6.143773 10.966606 2.150741 33 H 2.933032 2.742840 4.174207 9.418358 2.165306 34 H 4.045909 3.318163 3.932661 11.087490 2.198709 35 H 2.826213 5.329316 7.218627 9.362321 2.845345 36 H 4.087159 5.565233 7.048308 11.108714 2.785481 37 H 3.283410 6.432117 8.037179 10.194961 3.518417 38 H 3.789555 1.955361 4.093502 9.699050 1.947386 39 H 5.312567 3.618574 5.026588 11.573678 2.720138 40 H 7.600208 6.119318 5.845827 15.090237 4.741280 41 H 7.617608 5.381893 5.939583 14.049554 4.727917 42 H 6.399733 3.239110 2.152532 12.829265 4.032850 43 H 3.362963 7.398800 8.745731 7.767971 5.879041 44 H 7.108897 2.106050 2.152872 11.809236 5.000801 45 H 4.118721 8.312906 9.932586 5.643975 7.164563 46 H 2.455534 5.721236 7.879270 5.665598 4.826101 47 H 5.858997 9.678217 11.442035 3.498389 8.941537 48 H 4.854203 7.586930 9.732327 3.503402 7.224490 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541453 2.545962 0.000000 14 C 1.539760 3.927610 3.098629 0.000000 15 C 1.511943 2.923351 3.896610 2.497643 0.000000 16 C 3.176876 3.117253 1.397962 3.856922 4.507787 17 C 3.586202 3.662135 1.400478 3.651908 4.947126 18 C 3.693102 4.459652 5.944434 4.303325 2.231790 19 C 4.457994 4.424016 2.457947 4.878289 5.847110 20 C 4.761918 4.829533 2.447150 4.710303 6.199297 21 C 4.941078 2.548306 3.663138 6.170617 5.464747 22 C 3.934239 4.625565 6.236000 4.770284 2.452552 23 C 5.091405 5.112152 2.804804 5.214091 6.554164 24 C 4.957893 5.563971 7.076573 5.360065 3.595841 25 C 5.686740 3.495985 4.290459 6.627008 6.184584 26 C 6.194403 6.714481 8.378528 6.636019 4.748972 27 C 5.233979 5.791948 7.081820 5.410639 4.130384 28 C 7.386265 7.832971 9.479930 7.714771 5.997410 29 C 6.598500 7.055425 8.351331 6.685477 5.518911 30 C 7.568435 7.989996 9.476292 7.744369 6.327921 31 C 8.945428 9.309619 10.775923 9.054211 7.741596 32 H 1.093659 2.838210 2.639248 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587048 34 H 2.781357 1.089330 2.839844 4.260675 3.137704 35 H 2.172721 4.201324 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729269 1.092730 3.453201 37 H 2.171507 4.724858 4.038336 1.093366 2.723374 38 H 3.236627 2.422258 2.762346 3.796264 3.771563 39 H 3.774079 3.895033 2.132920 3.656861 4.977999 40 H 5.167459 5.105771 3.433306 5.655365 6.482969 41 H 5.645316 5.738288 3.432396 5.414085 7.059277 42 H 5.129772 2.887603 3.960044 6.446127 5.647552 43 H 4.968837 5.511730 7.240143 5.807234 3.512404 44 H 6.537436 4.479822 5.093915 7.346987 7.024444 45 H 6.384030 6.906564 8.651705 6.939493 4.881944 46 H 4.577295 5.181754 6.231809 4.653696 3.718301 47 H 8.327266 8.741166 10.466014 8.688271 6.895608 48 H 7.057960 7.474645 8.593898 7.015685 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669883 6.866503 0.000000 19 C 1.387567 2.790647 8.032026 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800896 4.352643 6.837769 4.569117 5.043399 22 C 6.691856 7.346472 1.374756 8.042650 8.608841 23 C 2.371823 2.392573 8.690020 1.389886 1.388893 24 C 7.941560 7.844914 1.474387 9.298039 9.216265 25 C 4.952642 4.418288 7.270860 5.637824 5.159937 26 C 9.160855 9.208757 2.518006 10.530109 10.575919 27 C 8.135038 7.619922 2.489249 9.445293 8.997580 28 C 10.354925 10.202250 3.790253 11.718132 11.583967 29 C 9.456140 8.788656 3.771492 10.750171 10.157303 30 C 10.496200 10.022496 4.287724 11.826988 11.402496 31 C 11.842532 11.241093 5.720094 13.159602 12.612427 32 H 2.750729 3.857300 4.323177 3.978572 4.823986 33 H 4.149825 4.513292 3.628381 5.486147 5.771443 34 H 2.902038 4.139859 4.791178 4.181583 5.135329 35 H 4.588927 3.870994 4.121350 5.613338 5.026839 36 H 3.402003 3.024747 5.370345 4.186844 3.872563 37 H 4.571186 4.651742 4.315638 5.534674 5.600015 38 H 4.050797 2.940730 4.957549 5.114395 4.265033 39 H 3.355168 1.083172 6.667198 3.873757 2.151364 40 H 2.155750 3.873558 8.676202 1.082967 3.415448 41 H 3.845016 2.168451 8.975965 3.404313 1.083824 42 H 3.721615 4.830637 7.109795 4.414797 5.398653 43 H 7.612510 8.387925 2.218439 8.951144 9.636120 44 H 5.844298 4.979464 7.978440 6.428703 5.631603 45 H 9.289292 9.603532 2.749890 10.658827 10.943145 46 H 7.369379 6.657685 2.675478 8.636583 8.025451 47 H 11.288152 11.233576 4.665551 12.659242 12.613432 48 H 9.790287 8.865477 4.638582 11.031536 10.203251 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116590 8.889538 0.000000 24 C 7.804317 2.546449 9.844819 0.000000 25 C 2.096058 7.722295 5.704807 7.931770 0.000000 26 C 8.866470 3.040589 11.151281 1.406465 9.065511 27 C 7.928721 3.785775 9.802046 1.406135 7.695597 28 C 9.885593 4.426587 12.256482 2.431518 9.867203 29 C 9.051149 4.970837 11.038169 2.431243 8.620533 30 C 9.976768 5.237712 12.213627 2.813532 9.671295 31 C 11.193345 6.646523 13.486269 4.245917 10.733964 32 H 4.986675 4.229908 4.847632 5.704626 6.082906 33 H 3.212807 3.871123 6.152572 4.633067 3.882066 34 H 2.658149 4.642352 5.125870 6.040118 4.151326 35 H 6.441964 4.883769 5.769506 4.927683 6.570756 36 H 6.205529 5.795621 4.359810 6.424044 6.645252 37 H 7.051430 4.633137 5.967347 5.385282 7.643516 38 H 3.709967 5.718071 5.167911 5.629204 3.182078 39 H 4.733814 7.337604 3.378697 7.476998 4.359050 40 H 5.075416 8.535139 2.164661 10.006478 6.379542 41 H 5.829384 9.484967 2.145790 9.896391 5.632465 42 H 1.080850 6.991688 5.196258 8.194226 3.154959 43 H 7.673278 1.079819 9.861358 2.953570 8.536808 44 H 3.140449 8.543309 6.307213 8.497108 1.081039 45 H 9.046930 2.744150 11.396700 2.166607 9.473608 46 H 7.308800 4.047833 8.896048 2.148702 6.968523 47 H 10.748592 5.087280 13.247586 3.414329 10.790048 48 H 9.353596 5.911640 11.188438 3.414062 8.690999 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733655 4.909785 6.823704 6.145393 7.008909 34 H 7.083216 6.476362 8.293762 7.780470 8.610066 35 H 6.262555 4.725540 7.206746 5.914075 7.064964 36 H 7.717617 6.398438 8.780435 7.641866 8.755376 37 H 6.541030 5.591906 7.645918 6.848166 7.787932 38 H 6.965604 5.254142 7.809391 6.323625 7.537080 39 H 8.870170 7.072754 9.756077 8.149024 9.442431 40 H 11.179343 10.263172 12.416463 11.595521 12.615822 41 H 11.280774 9.549404 12.217315 10.632516 11.929686 42 H 9.188357 8.482225 10.289111 9.661917 10.512519 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627931 8.110070 10.316032 8.910201 9.992725 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324205 3.271140 0.000000 34 H 9.969290 2.631997 1.779506 0.000000 35 H 8.310308 3.063918 4.262854 4.761369 0.000000 36 H 10.038573 2.504685 4.730625 4.559514 1.776005 37 H 9.102762 2.483430 4.864427 4.903140 1.774367 38 H 8.700185 4.050710 2.602130 3.472969 3.491868 39 H 10.592196 4.314120 4.552825 4.598604 3.559437 40 H 13.975274 4.506062 6.160854 4.660330 6.484494 41 H 13.077568 5.801472 6.627304 6.136238 5.586597 42 H 11.776163 4.948294 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722179 5.433222 5.936488 44 H 10.955853 7.016593 4.777118 5.203771 7.172628 45 H 4.590951 6.867871 5.948301 7.113298 6.724855 46 H 4.608234 5.582590 4.415855 5.965818 3.871702 47 H 2.679506 8.980833 7.715788 9.136449 8.224854 48 H 2.681522 8.061402 6.627406 8.296548 6.131081 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830396 0.000000 39 H 3.164184 4.713444 2.454645 0.000000 40 H 4.993423 6.183427 6.090263 4.956631 0.000000 41 H 4.535130 6.302389 4.815652 2.503486 4.302640 42 H 6.467755 7.226494 4.536983 5.388228 4.703636 43 H 6.827654 5.588287 6.718538 8.400811 9.375066 44 H 7.335231 8.394375 3.709957 4.758051 7.205001 45 H 8.026148 6.748361 7.500530 9.376282 11.218918 46 H 5.569764 4.982427 4.337218 6.054046 9.507589 47 H 9.765317 8.558172 8.841856 10.813954 13.319397 48 H 7.888276 7.263614 6.398465 8.119468 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666841 0.000000 44 H 5.920341 4.170250 9.359246 0.000000 45 H 11.718169 9.246048 2.271328 10.118322 0.000000 46 H 8.531368 7.926994 4.798472 7.359545 4.300287 47 H 13.268192 11.104848 4.721840 11.245083 2.456556 48 H 10.575627 10.055091 6.354236 8.860026 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694290 0.0623815 0.0590897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565226798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 -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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3139 1668. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1643 1445. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000061 -0.000000121 -0.000000450 2 9 -0.000000089 -0.000000927 0.000000108 3 9 0.000000027 -0.000000079 -0.000000113 4 8 -0.000000380 0.000000132 0.000000204 5 7 -0.000000035 -0.000000499 0.000001114 6 7 -0.000000191 0.000000363 -0.000000179 7 7 -0.000000482 -0.000000023 0.000001123 8 7 -0.000000183 -0.000000505 0.000001235 9 7 -0.000000242 0.000001169 0.000000155 10 6 0.000000042 -0.000000158 0.000000217 11 6 0.000000102 -0.000000174 -0.000000448 12 6 0.000000008 -0.000000371 0.000000325 13 6 0.000000092 -0.000000052 -0.000000498 14 6 0.000000203 0.000000250 -0.000000841 15 6 0.000000334 -0.000000953 -0.000000777 16 6 0.000000065 -0.000000384 -0.000000441 17 6 0.000000065 0.000000300 0.000000307 18 6 0.000000010 0.000000064 -0.000000281 19 6 0.000000012 -0.000000493 -0.000000126 20 6 0.000000012 0.000000310 0.000000067 21 6 -0.000000068 -0.000000789 0.000000789 22 6 0.000000293 -0.000001132 -0.000000578 23 6 0.000000105 -0.000000082 -0.000000142 24 6 0.000000076 0.000000222 -0.000000238 25 6 -0.000000391 0.000000275 0.000001311 26 6 0.000000173 -0.000000012 -0.000000363 27 6 -0.000000034 0.000000622 -0.000000226 28 6 -0.000000054 0.000000264 -0.000000220 29 6 -0.000000032 0.000000788 0.000000013 30 6 -0.000000038 0.000000714 -0.000000084 31 6 0.000000014 0.000001002 -0.000000017 32 1 0.000000368 -0.000000430 -0.000000604 33 1 -0.000000034 -0.000000376 0.000000399 34 1 0.000000089 -0.000000705 0.000000159 35 1 0.000000095 0.000000538 -0.000000675 36 1 0.000000188 0.000000303 -0.000000798 37 1 0.000000253 0.000000147 -0.000001123 38 1 -0.000000190 0.000000339 0.000000401 39 1 -0.000000014 0.000000668 0.000000139 40 1 0.000000109 -0.000000800 -0.000000228 41 1 -0.000000079 0.000000603 0.000000090 42 1 -0.000000105 -0.000000995 0.000000891 43 1 0.000000246 -0.000000847 -0.000000546 44 1 -0.000000394 0.000000194 0.000001604 45 1 0.000000121 -0.000000362 -0.000000382 46 1 -0.000000042 0.000000677 -0.000000086 47 1 0.000000045 0.000000144 -0.000000257 48 1 -0.000000133 0.000001181 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001604 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000801 RMS 0.000000127 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 3.68D-11 DEPred=-2.73D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.34307629D-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= 1.53843714D-03 Quartic linear search produced a step of -0.80585. Iteration 1 RMS(Cart)= 0.00005427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 -0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 0.00000 0.00000 2.67083 R6 1.84837 -0.00000 -0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 -0.00000 0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 -0.00000 0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 -0.00000 0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 0.00000 0.00000 2.91497 R19 2.90972 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 -0.00000 0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 -0.00000 0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 -0.00000 0.00000 2.64177 R25 2.64652 -0.00000 -0.00000 0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 0.00000 2.62212 R30 2.63543 -0.00000 -0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 -0.00000 0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 -0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 -0.00000 0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 0.00000 2.04943 R49 2.65501 -0.00000 -0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 -0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 -0.00000 -0.00000 0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 -0.00000 0.00000 1.79188 A9 1.87030 -0.00000 -0.00000 0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 -0.00000 0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 -0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 -0.00000 0.00000 1.92918 A15 1.94298 0.00000 -0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 -0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 0.00000 1.85254 A18 1.91733 0.00000 -0.00000 0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 -0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 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0.00000 0.00000 -0.00000 0.00000 3.13845 D101 -3.13662 0.00000 -0.00000 -0.00000 -0.00001 -3.13663 D102 0.01177 -0.00000 -0.00000 -0.00001 -0.00001 0.01175 D103 0.00400 0.00000 -0.00000 -0.00001 -0.00001 0.00400 D104 -3.13080 -0.00000 -0.00000 -0.00001 -0.00001 -3.13081 D105 3.13734 0.00000 0.00000 0.00000 0.00001 3.13735 D106 -0.00223 -0.00000 0.00000 0.00000 0.00001 -0.00222 D107 -0.00330 0.00000 0.00000 0.00000 0.00001 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00001 3.14032 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13288 -0.00000 0.00000 0.00001 0.00001 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00001 -0.00549 D113 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 -0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 -0.00000 -0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00001 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-6.744379D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801191 2.573645 2 9 0 -3.571798 -1.088440 1.762073 3 9 0 -7.055763 -1.114337 -1.388129 4 8 0 -0.881496 0.248949 -1.298837 5 7 0 -2.097691 2.061155 0.693437 6 7 0 1.545449 -1.031309 0.247025 7 7 0 -1.780917 2.763225 -0.430083 8 7 0 -3.429265 3.811258 0.714044 9 7 0 8.644194 1.043177 -1.642069 10 6 0 -1.567085 -0.226784 -0.158146 11 6 0 -0.895876 -1.588492 0.252258 12 6 0 -1.417769 0.807709 0.993750 13 6 0 -3.056458 -0.467848 -0.479200 14 6 0 -0.813848 -2.555110 -0.943478 15 6 0 0.473756 -1.417749 0.869450 16 6 0 -3.985245 -0.883652 0.479320 17 6 0 -3.549066 -0.283547 -1.777162 18 6 0 2.657253 -1.002430 1.071289 19 6 0 -5.327663 -1.107727 0.209048 20 6 0 -4.888889 -0.495653 -2.100916 21 6 0 -3.082332 2.703236 1.354410 22 6 0 2.414600 -1.387477 2.368522 23 6 0 -5.757336 -0.904303 -1.097008 24 6 0 3.950184 -0.573005 0.507601 25 6 0 -2.610166 3.797929 -0.369586 26 6 0 5.138474 -0.616729 1.258734 27 6 0 4.007956 -0.103810 -0.816684 28 6 0 6.344622 -0.202442 0.711630 29 6 0 5.210096 0.312334 -1.373819 30 6 0 6.390329 0.267281 -0.612922 31 6 0 7.633471 0.695272 -1.181386 32 1 0 -1.542249 -2.027676 1.017379 33 1 0 -0.355609 1.018402 1.134289 34 1 0 -1.835891 0.425646 1.924256 35 1 0 -0.157225 -2.147923 -1.712977 36 1 0 -1.803883 -2.721133 -1.375132 37 1 0 -0.415030 -3.519409 -0.617103 38 1 0 -1.049490 1.210166 -1.366278 39 1 0 -2.849515 0.027249 -2.543515 40 1 0 -6.008116 -1.427821 0.988369 41 1 0 -5.258953 -0.349789 -3.109107 42 1 0 -3.501916 2.336890 2.280680 43 1 0 3.102668 -1.446971 3.198603 44 1 0 -2.616096 4.564917 -1.131387 45 1 0 5.127347 -0.983204 2.279666 46 1 0 3.094416 -0.070127 -1.398099 47 1 0 7.254687 -0.241784 1.300187 48 1 0 5.242835 0.673889 -2.395867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456565 0.000000 3 F 8.782195 4.697070 0.000000 4 O 4.676233 4.288998 6.323615 0.000000 5 N 5.154904 3.637984 6.244931 2.955060 0.000000 6 N 2.575968 5.337120 8.755654 3.149414 4.799489 7 N 6.022575 4.779971 6.616445 2.808073 1.362184 8 N 7.241533 5.012557 6.467775 4.820048 2.199176 9 N 9.388880 12.859332 15.849543 9.564903 11.039880 10 C 3.913963 2.906642 5.694401 1.413340 2.498280 11 C 2.854685 3.112901 6.392175 2.404640 3.867677 12 C 3.742976 2.970781 6.415184 2.419867 1.457261 13 C 5.059764 2.382019 4.151933 2.432296 2.947910 14 C 3.923021 4.132483 6.421453 2.827296 5.063363 15 C 1.768805 4.155926 7.866536 3.052222 4.329676 16 C 5.260092 1.363207 3.601203 3.752051 3.504368 17 C 6.303256 3.629678 3.624705 2.761934 3.702429 18 C 2.554503 6.267827 10.020177 4.439166 5.669023 19 C 6.559972 2.344211 2.353157 4.886992 4.550733 20 C 7.441397 4.124174 2.363510 4.154150 4.704941 21 C 6.039676 3.844811 6.154961 4.231657 1.348581 22 C 1.725638 6.024464 10.191900 5.195350 5.921127 23 C 7.526499 3.603448 1.347138 5.014433 5.039111 24 C 4.000754 7.643270 11.181132 5.223405 6.599252 25 C 7.163533 5.417131 6.703069 4.055499 2.099770 26 C 4.730119 8.737545 12.488111 6.597773 7.736453 27 C 4.997737 8.066731 11.124460 4.925815 6.651802 28 C 6.107512 10.011184 13.594516 7.514154 8.740529 29 C 6.318625 9.429615 12.348558 6.092383 7.793309 30 C 6.798878 10.330661 13.539100 7.304126 8.773314 31 C 8.227314 11.721930 14.801725 8.527465 10.003805 32 H 2.781431 2.357074 6.084365 3.314283 4.139081 33 H 3.353866 3.895737 7.470157 2.605516 2.077627 34 H 3.475218 2.309141 6.371069 3.366069 2.063575 35 H 4.395663 4.985758 6.983098 2.537927 5.222315 36 H 4.792821 3.953892 5.492195 3.110949 5.218772 37 H 3.807212 4.640611 7.104801 3.857833 5.974242 38 H 5.276008 4.629494 6.440428 0.978115 2.462790 39 H 6.519101 4.506057 4.508953 2.339118 3.896136 40 H 6.953434 2.578652 2.616024 5.858763 5.248939 41 H 8.398246 5.207735 2.602850 4.774694 5.501416 42 H 5.941755 3.465072 6.164492 4.902963 2.137105 43 H 2.458084 6.836713 11.150896 6.243130 6.754742 44 H 8.099257 6.422299 7.213216 4.654510 3.141266 45 H 4.460954 8.715165 12.723918 7.101414 7.999088 46 H 4.925317 7.447286 10.203755 3.989930 5.989563 47 H 6.807331 10.869357 14.586891 8.555303 9.650836 48 H 7.140772 9.904142 12.468714 6.236303 8.084035 6 7 8 9 10 6 N 0.000000 7 N 5.091333 0.000000 8 N 6.958186 2.263725 0.000000 9 N 7.633108 10.635338 12.608805 0.000000 10 C 3.240261 3.009954 4.531469 10.396396 0.000000 11 C 2.504107 4.492920 5.982358 10.076066 1.572642 12 C 3.566546 2.446062 3.625694 10.404138 1.555421 13 C 4.692807 3.474083 4.457978 11.854987 1.542537 14 C 3.050499 5.429869 7.079437 10.143483 2.570061 15 C 1.298182 4.924721 6.526886 8.894939 2.576700 16 C 5.537540 4.357268 4.733539 12.950509 2.585602 17 C 5.532682 3.771444 4.794569 12.265971 2.559821 18 C 1.384325 6.010959 7.768199 6.884060 4.467457 19 C 6.873642 5.288871 5.296730 14.257132 3.879799 20 C 6.870259 4.803276 5.348269 13.628018 3.857594 21 C 6.048924 2.209456 1.325951 12.216632 3.628886 22 C 2.320136 6.531683 7.994680 7.797484 4.856447 23 C 7.426522 5.450455 5.562045 14.542828 4.347263 24 C 2.461847 6.697402 8.586073 5.409885 5.568065 25 C 6.400851 1.327376 1.358438 11.656264 4.163057 26 C 3.755697 7.883791 9.659705 4.843555 6.864702 27 C 2.838252 6.471507 8.543017 4.846807 5.615147 28 C 4.892335 8.724854 10.565920 3.518451 7.959410 29 C 4.226363 7.468049 9.551973 3.521239 6.906423 30 C 5.089077 8.545901 10.523547 2.596356 7.985697 31 C 6.487330 9.668071 11.648440 1.163970 9.303088 32 H 3.334678 5.010473 6.143777 10.966605 2.150741 33 H 2.933015 2.742839 4.174208 9.418346 2.165306 34 H 4.045897 3.318163 3.932661 11.087479 2.198709 35 H 2.826222 5.329312 7.218623 9.362325 2.845343 36 H 4.087165 5.565233 7.048308 11.108717 2.785481 37 H 3.283419 6.432116 8.037179 10.194964 3.518417 38 H 3.789547 1.955361 4.093501 9.699044 1.947386 39 H 5.312567 3.618572 5.026582 11.573680 2.720137 40 H 7.600208 6.119320 5.845826 15.090236 4.741281 41 H 7.617610 5.381892 5.939575 14.049557 4.727916 42 H 6.399720 3.239110 2.152531 12.829250 4.032849 43 H 3.362963 7.398818 8.745751 7.767976 5.879048 44 H 7.108884 2.106050 2.152872 11.809216 5.000802 45 H 4.118730 8.312796 9.932454 5.643974 7.164532 46 H 2.455525 5.721347 7.879385 5.665598 4.826139 47 H 5.859001 9.678122 11.441920 3.498389 8.941511 48 H 4.854198 7.587010 9.732417 3.503402 7.224515 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927610 3.098631 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176879 3.117254 1.397962 3.856927 4.507788 17 C 3.586202 3.662133 1.400478 3.651911 4.947128 18 C 3.693103 4.459644 5.944433 4.303329 2.231791 19 C 4.457997 4.424016 2.457947 4.878295 5.847111 20 C 4.761920 4.829532 2.447150 4.710307 6.199298 21 C 4.941078 2.548306 3.663137 6.170616 5.464747 22 C 3.934239 4.625570 6.236002 4.770282 2.452552 23 C 5.091407 5.112152 2.804804 5.214097 6.554166 24 C 4.957894 5.563958 7.076571 5.360071 3.595842 25 C 5.686740 3.495985 4.290461 6.627007 6.184584 26 C 6.194409 6.714430 8.378513 6.636052 4.748976 27 C 5.233975 5.791980 7.081834 5.410614 4.130382 28 C 7.386269 7.832925 9.479917 7.714798 5.997412 29 C 6.598497 7.055450 8.351343 6.685456 5.518909 30 C 7.568436 7.989985 9.476291 7.744374 6.327922 31 C 8.945428 9.309609 10.775922 9.054214 7.741596 32 H 1.093659 2.838214 2.639249 2.157247 2.111438 33 H 2.804597 1.091937 3.479493 4.158977 2.587048 34 H 2.781359 1.089330 2.839844 4.260678 3.137704 35 H 2.172721 4.201321 3.570771 1.090451 2.756850 36 H 2.180768 4.267717 2.729272 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422258 2.762347 3.796260 3.771564 39 H 3.774079 3.895030 2.132920 3.656862 4.978000 40 H 5.167462 5.105772 3.433306 5.655372 6.482970 41 H 5.645317 5.738286 3.432396 5.414089 7.059279 42 H 5.129773 2.887603 3.960041 6.446128 5.647553 43 H 4.968836 5.511743 7.240148 5.807228 3.512404 44 H 6.537437 4.479822 5.093918 7.346985 7.024445 45 H 6.384041 6.906482 8.651682 6.939549 4.881951 46 H 4.577286 5.181829 6.231839 4.653638 3.718296 47 H 8.327272 8.741100 10.465994 8.688311 6.895611 48 H 7.057954 7.474695 8.593919 7.015645 6.146655 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669882 6.866504 0.000000 19 C 1.387567 2.790647 8.032026 0.000000 20 C 2.761291 1.394608 8.201462 2.429627 0.000000 21 C 3.800894 4.352638 6.837759 4.569114 5.043393 22 C 6.691857 7.346474 1.374757 8.042651 8.608844 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941557 7.844914 1.474388 9.298037 9.216266 25 C 4.952644 4.418286 7.270851 5.637825 5.159935 26 C 9.160840 9.208748 2.518006 10.530097 10.575912 27 C 8.135051 7.619935 2.489249 9.445304 8.997592 28 C 10.354911 10.202242 3.790254 11.718121 11.583962 29 C 9.456151 8.788668 3.771493 10.750181 10.157313 30 C 10.496198 10.022497 4.287725 11.826987 11.402498 31 C 11.842530 11.241094 5.720095 13.159602 12.612429 32 H 2.750732 3.857300 4.323177 3.978575 4.823988 33 H 4.149826 4.513290 3.628370 5.486148 5.771442 34 H 2.902038 4.139858 4.791168 4.181584 5.135328 35 H 4.588931 3.870995 4.121357 5.613343 5.026842 36 H 3.402009 3.024751 5.370349 4.186852 3.872569 37 H 4.571192 4.651745 4.315643 5.534682 5.600020 38 H 4.050798 2.940729 4.957546 5.114396 4.265032 39 H 3.355168 1.083172 6.667199 3.873757 2.151364 40 H 2.155750 3.873558 8.676200 1.082967 3.415448 41 H 3.845016 2.168451 8.975967 3.404313 1.083824 42 H 3.721612 4.830631 7.109786 4.414793 5.398646 43 H 7.612512 8.387929 2.218439 8.951145 9.636124 44 H 5.844300 4.979464 7.978430 6.428705 5.631602 45 H 9.289268 9.603516 2.749892 10.658809 10.943135 46 H 7.369405 6.657710 2.675478 8.636606 8.025471 47 H 11.288130 11.233561 4.665552 12.659225 12.613421 48 H 9.790306 8.865496 4.638583 11.031553 10.203267 21 22 23 24 25 21 C 0.000000 22 C 6.926660 0.000000 23 C 5.116585 8.889539 0.000000 24 C 7.804301 2.546450 9.844819 0.000000 25 C 2.096057 7.722302 5.704806 7.931753 0.000000 26 C 8.866395 3.040587 11.151273 1.406466 9.065432 27 C 7.928767 3.785780 9.802056 1.406135 7.695649 28 C 9.885524 4.426587 12.256475 2.431518 9.867129 29 C 9.051188 4.970842 11.038178 2.431244 8.620577 30 C 9.976752 5.237715 12.213628 2.813532 9.671277 31 C 11.193329 6.646526 13.486270 4.245917 10.733946 32 H 4.986679 4.229906 4.847634 5.704626 6.082910 33 H 3.212808 3.871130 6.152572 4.633052 3.882066 34 H 2.658148 4.642355 5.125869 6.040105 4.151326 35 H 6.441960 4.883769 5.769510 4.927691 6.570751 36 H 6.205530 5.795618 4.359818 6.424050 6.645253 37 H 7.051431 4.633131 5.967355 5.385290 7.643516 38 H 3.709966 5.718077 5.167911 5.629197 3.182078 39 H 4.733808 7.337607 3.378697 7.476999 4.359047 40 H 5.075414 8.535139 2.164662 10.006477 6.379543 41 H 5.829376 9.484970 2.145790 9.896394 5.632461 42 H 1.080850 6.991695 5.196252 8.194211 3.154959 43 H 7.673297 1.079819 9.861360 2.953572 8.536827 44 H 3.140449 8.543317 6.307213 8.497091 1.081039 45 H 9.046809 2.744144 11.396687 2.166608 9.473483 46 H 7.308903 4.047839 8.896068 2.148702 6.968641 47 H 10.748490 5.087277 13.247574 3.414329 10.789937 48 H 9.353675 5.911645 11.188453 3.414062 8.691091 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832356 6.153847 8.101093 7.535757 8.417275 33 H 5.733593 4.909823 6.823650 6.145421 7.008895 34 H 7.083165 6.476390 8.293717 7.780492 8.610055 35 H 6.262591 4.725513 7.206777 5.914053 7.064970 36 H 7.717648 6.398415 8.780462 7.641846 8.755381 37 H 6.541080 5.591865 7.645960 6.848132 7.787937 38 H 6.965568 5.254174 7.809357 6.323652 7.537074 39 H 8.870162 7.072767 9.756069 8.149036 9.442432 40 H 11.179330 10.263183 12.416452 11.595531 12.615821 41 H 11.280771 9.549415 12.217312 10.632526 11.929690 42 H 9.188285 8.482268 10.289045 9.661953 10.512504 43 H 2.932047 4.329683 4.271318 5.333239 5.317433 44 H 9.627850 8.110125 10.315954 8.910248 9.992706 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878329 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324192 3.271143 0.000000 34 H 9.969279 2.632003 1.779506 0.000000 35 H 8.310313 3.063918 4.262850 4.761369 0.000000 36 H 10.038576 2.504684 4.730625 4.559518 1.776004 37 H 9.102765 2.483430 4.864426 4.903143 1.774367 38 H 8.700179 4.050710 2.602130 3.472969 3.491862 39 H 10.592198 4.314119 4.552823 4.598601 3.559437 40 H 13.975273 4.506066 6.160855 4.660331 6.484500 41 H 13.077571 5.801473 6.627303 6.136237 5.586600 42 H 11.776148 4.948298 3.598871 2.560378 6.873849 43 H 6.655951 5.164321 4.722196 5.433232 5.936484 44 H 10.955833 7.016596 4.777118 5.203771 7.172622 45 H 4.590950 6.867882 5.948203 7.113217 6.724914 46 H 4.608234 5.582580 4.415944 5.965883 3.871635 47 H 2.679506 8.980839 7.715711 9.136385 8.224899 48 H 2.681522 8.061394 6.627463 8.296592 6.131037 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003036 4.830392 0.000000 39 H 3.164185 4.713445 2.454643 0.000000 40 H 4.993432 6.183437 6.090263 4.956631 0.000000 41 H 4.535136 6.302394 4.815651 2.503486 4.302640 42 H 6.467756 7.226497 4.536982 5.388222 4.703632 43 H 6.827648 5.588274 6.718551 8.400817 9.375067 44 H 7.335232 8.394374 3.709957 4.758049 7.205003 45 H 8.026200 6.748448 7.500473 9.376269 11.218898 46 H 5.569712 4.982341 4.337294 6.054071 9.507610 47 H 9.765356 8.558235 8.841807 10.813941 13.319379 48 H 7.888239 7.263552 6.398516 8.119487 11.935415 41 42 43 44 45 41 H 0.000000 42 H 6.273375 0.000000 43 H 10.531274 7.666858 0.000000 44 H 5.920338 4.170250 9.359267 0.000000 45 H 11.718162 9.245929 2.271310 10.118194 0.000000 46 H 8.531386 7.927090 4.798483 7.359668 4.300288 47 H 13.268185 11.104748 4.721834 11.244967 2.456554 48 H 10.575641 10.055165 6.354247 8.860125 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564021944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1454 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1630 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000176 -0.000000689 -0.000000429 2 9 0.000000032 -0.000000910 -0.000000059 3 9 0.000000179 -0.000000061 -0.000000086 4 8 -0.000000223 0.000000256 0.000000204 5 7 0.000000022 -0.000000632 0.000000775 6 7 0.000000127 0.000000067 -0.000000323 7 7 -0.000000397 0.000000100 0.000001176 8 7 -0.000000172 -0.000000456 0.000001287 9 7 -0.000000054 0.000001224 0.000000073 10 6 0.000000154 -0.000000021 -0.000000065 11 6 0.000000124 -0.000000207 -0.000000406 12 6 -0.000000019 -0.000000416 0.000000445 13 6 0.000000101 -0.000000033 -0.000000004 14 6 0.000000179 0.000000253 -0.000000765 15 6 0.000000131 -0.000000335 -0.000000638 16 6 -0.000000037 -0.000000465 -0.000000293 17 6 -0.000000086 0.000000277 0.000000005 18 6 0.000000125 -0.000000200 -0.000000409 19 6 0.000000075 -0.000000475 -0.000000213 20 6 0.000000017 0.000000306 0.000000057 21 6 -0.000000224 -0.000000581 0.000001000 22 6 0.000000175 -0.000000563 -0.000000575 23 6 -0.000000092 -0.000000127 -0.000000081 24 6 0.000000011 0.000000189 -0.000000273 25 6 -0.000000391 0.000000078 0.000001218 26 6 0.000000013 -0.000000138 -0.000000370 27 6 -0.000000022 0.000000681 0.000000000 28 6 0.000000097 0.000000293 -0.000000246 29 6 -0.000000117 0.000000839 -0.000000046 30 6 -0.000000024 0.000000684 -0.000000072 31 6 -0.000000206 0.000000948 0.000000087 32 1 0.000000205 -0.000000432 -0.000000605 33 1 -0.000000038 -0.000000413 0.000000377 34 1 0.000000083 -0.000000758 0.000000187 35 1 0.000000130 0.000000539 -0.000000682 36 1 0.000000149 0.000000310 -0.000000808 37 1 0.000000251 0.000000154 -0.000001109 38 1 -0.000000201 0.000000321 0.000000443 39 1 -0.000000037 0.000000652 0.000000102 40 1 0.000000130 -0.000000780 -0.000000267 41 1 -0.000000066 0.000000608 0.000000090 42 1 -0.000000108 -0.000001087 0.000000911 43 1 0.000000174 -0.000000778 -0.000000527 44 1 -0.000000387 0.000000165 0.000001613 45 1 0.000000142 -0.000000378 -0.000000461 46 1 -0.000000033 0.000000677 -0.000000078 47 1 0.000000049 0.000000131 -0.000000275 48 1 -0.000000115 0.000001185 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001613 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000069 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 2.46D-11 DEPred=-6.74D-12 R=-3.64D+00 Trust test=-3.64D+00 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-6.51474944D-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= 1.53843714D-03 Quartic linear search produced a step of -0.74063. Iteration 1 RMS(Cart)= 0.00004941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 -0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R5 2.67083 -0.00000 -0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 -0.00000 0.00000 -0.00000 2.57415 R8 2.75382 0.00000 -0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 -0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 -0.00000 0.00000 -0.00000 2.61599 R12 2.50838 0.00000 -0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 -0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 -0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 -0.00000 0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 -0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 -0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 -0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 -0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 -0.00000 0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 -0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 -0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 -0.00000 0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 -0.00000 0.00000 2.62240 R44 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 -0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 -0.00000 0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 -0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 -0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 -0.00000 0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 -0.00000 0.00000 0.00000 2.27730 A6 1.96464 -0.00000 -0.00000 0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 -0.00000 0.00000 0.00000 1.79188 A9 1.87029 0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 -0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 -0.00000 0.00000 -0.00000 1.91947 A13 1.90826 0.00000 -0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 -0.00000 0.00000 0.00000 1.92919 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 -0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 -0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 0.00000 0.00000 -0.00000 0.00000 1.87042 A21 1.95483 0.00000 -0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 0.00000 1.87405 A24 1.89339 -0.00000 -0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 -0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 -0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 -0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 -0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 0.00000 1.90027 A34 1.89688 -0.00000 -0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 -0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 -0.00000 0.00000 -0.00000 2.19657 A39 2.08102 0.00000 -0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 0.00000 2.16186 A42 2.13301 0.00000 -0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 -0.00000 -0.00000 0.00000 0.00000 2.09423 A45 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 -0.00000 -0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 -0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 -0.00000 -0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 -0.00000 0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 -0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 -0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 -0.00000 0.00000 2.20874 A57 1.92771 0.00000 -0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 -0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 -0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 -0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 -0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 -0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 -0.00000 0.00000 0.00000 2.15540 A69 2.11122 0.00000 -0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 -0.00000 -0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 -0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 -0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 -0.00000 0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 -0.00000 0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 -0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 -0.00000 0.00000 2.08698 A82 2.09656 0.00000 -0.00000 0.00000 -0.00000 2.09656 A83 2.09965 0.00000 -0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 0.00000 -0.00000 0.00000 0.00000 3.14047 A85 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D2 3.11634 -0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 0.00000 -0.00001 0.00001 0.00000 -0.00389 D4 3.13392 -0.00000 -0.00001 0.00000 -0.00001 3.13391 D5 -2.78352 0.00000 -0.00000 -0.00000 -0.00000 -2.78352 D6 -0.70596 -0.00000 -0.00000 -0.00000 -0.00001 -0.70597 D7 1.42038 -0.00000 -0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11852 D9 -0.00039 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.234466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801141 2.573673 2 9 0 -3.571819 -1.088433 1.762075 3 9 0 -7.055754 -1.114348 -1.388160 4 8 0 -0.881492 0.248936 -1.298827 5 7 0 -2.097694 2.061156 0.693431 6 7 0 1.545449 -1.031315 0.247033 7 7 0 -1.780916 2.763220 -0.430091 8 7 0 -3.429262 3.811264 0.714026 9 7 0 8.644185 1.043179 -1.642086 10 6 0 -1.567085 -0.226790 -0.158136 11 6 0 -0.895876 -1.588495 0.252279 12 6 0 -1.417775 0.807711 0.993754 13 6 0 -3.056456 -0.467856 -0.479198 14 6 0 -0.813847 -2.555123 -0.943448 15 6 0 0.473756 -1.417742 0.869468 16 6 0 -3.985253 -0.883653 0.479316 17 6 0 -3.549053 -0.283562 -1.777166 18 6 0 2.657254 -1.002419 1.071297 19 6 0 -5.327668 -1.107729 0.209033 20 6 0 -4.888873 -0.495669 -2.100930 21 6 0 -3.082334 2.703243 1.354399 22 6 0 2.414601 -1.387437 2.368539 23 6 0 -5.757329 -0.904313 -1.097029 24 6 0 3.950183 -0.573003 0.507601 25 6 0 -2.610161 3.797928 -0.369601 26 6 0 5.138492 -0.616816 1.258698 27 6 0 4.007935 -0.103724 -0.816656 28 6 0 6.344638 -0.202528 0.711591 29 6 0 5.210072 0.312419 -1.373795 30 6 0 6.390324 0.267283 -0.612931 31 6 0 7.633464 0.695274 -1.181399 32 1 0 -1.542248 -2.027672 1.017405 33 1 0 -0.355615 1.018405 1.134296 34 1 0 -1.835899 0.425654 1.924261 35 1 0 -0.157226 -2.147941 -1.712951 36 1 0 -1.803882 -2.721151 -1.375100 37 1 0 -0.415027 -3.519419 -0.617065 38 1 0 -1.049491 1.210152 -1.366278 39 1 0 -2.849495 0.027229 -2.543514 40 1 0 -6.008129 -1.427818 0.988349 41 1 0 -5.258928 -0.349810 -3.109126 42 1 0 -3.501923 2.336903 2.280669 43 1 0 3.102668 -1.446903 3.198622 44 1 0 -2.616087 4.564912 -1.131406 45 1 0 5.127381 -0.983369 2.279603 46 1 0 3.094381 -0.069977 -1.398046 47 1 0 7.254718 -0.241940 1.300120 48 1 0 5.242797 0.674041 -2.395820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456584 0.000000 3 F 8.782208 4.697069 0.000000 4 O 4.676219 4.289002 6.323609 0.000000 5 N 5.154881 3.637988 6.244934 2.955061 0.000000 6 N 2.575969 5.337138 8.755652 3.149408 4.799494 7 N 6.022551 4.779975 6.616445 2.808076 1.362184 8 N 7.241509 5.012561 6.467788 4.820051 2.199176 9 N 9.388879 12.859348 15.849527 9.564893 11.039877 10 C 3.913953 2.906647 5.694401 1.413339 2.498281 11 C 2.854687 3.112911 6.392179 2.404639 3.867678 12 C 3.742956 2.970789 6.415188 2.419867 1.457261 13 C 5.059763 2.382020 4.151933 2.432293 2.947913 14 C 3.923031 4.132486 6.421449 2.827298 5.063365 15 C 1.768805 4.155944 7.866540 3.052215 4.329674 16 C 5.260103 1.363208 3.601203 3.752050 3.504372 17 C 6.303253 3.629678 3.624704 2.761927 3.702431 18 C 2.554503 6.267848 10.020178 4.439155 5.669021 19 C 6.559987 2.344210 2.353157 4.886989 4.550737 20 C 7.441400 4.124174 2.363510 4.154143 4.704943 21 C 6.039654 3.844816 6.154973 4.231659 1.348581 22 C 1.725638 6.024486 10.191908 5.195337 5.921114 23 C 7.526509 3.603447 1.347137 5.014428 5.039116 24 C 4.000754 7.643290 11.181128 5.223395 6.599253 25 C 7.163508 5.417136 6.703075 4.055503 2.099771 26 C 4.730119 8.737581 12.488116 6.597778 7.736501 27 C 4.997735 8.066733 11.124441 4.925785 6.651750 28 C 6.107512 10.011217 13.594516 7.514157 8.740570 29 C 6.318623 9.429617 12.348537 6.092357 7.793263 30 C 6.798876 10.330678 13.539088 7.304116 8.773313 31 C 8.227312 11.721946 14.801710 8.527455 10.003803 32 H 2.781434 2.357087 6.084378 3.314283 4.139081 33 H 3.353837 3.895747 7.470160 2.605517 2.077626 34 H 3.475202 2.309152 6.371077 3.366068 2.063575 35 H 4.395670 4.985761 6.983087 2.537928 5.222317 36 H 4.792830 3.953889 5.492189 3.110954 5.218775 37 H 3.807229 4.640618 7.104802 3.857834 5.974244 38 H 5.275991 4.629495 6.440417 0.978115 2.462791 39 H 6.519091 4.506058 4.508953 2.339109 3.896136 40 H 6.953454 2.578651 2.616024 5.858761 5.248944 41 H 8.398247 5.207735 2.602850 4.774685 5.501418 42 H 5.941735 3.465076 6.164508 4.902964 2.137105 43 H 2.458085 6.836735 11.150906 6.243112 6.754719 44 H 8.099231 6.422303 7.213221 4.654514 3.141267 45 H 4.460954 8.715213 12.723931 7.101429 7.999174 46 H 4.925315 7.447270 10.203727 3.989877 5.989461 47 H 6.807332 10.869400 14.586896 8.555314 9.650903 48 H 7.140770 9.904133 12.468683 6.236267 8.083957 6 7 8 9 10 6 N 0.000000 7 N 5.091335 0.000000 8 N 6.958190 2.263724 0.000000 9 N 7.633109 10.635328 12.608794 0.000000 10 C 3.240261 3.009957 4.531473 10.396393 0.000000 11 C 2.504106 4.492921 5.982362 10.076066 1.572642 12 C 3.566553 2.446062 3.625695 10.404140 1.555421 13 C 4.692806 3.474085 4.457986 11.854980 1.542537 14 C 3.050494 5.429873 7.079442 10.143483 2.570062 15 C 1.298182 4.924718 6.526885 8.894939 2.576698 16 C 5.537547 4.357270 4.733547 12.950511 2.585604 17 C 5.532673 3.771445 4.794579 12.265951 2.559820 18 C 1.384325 6.010953 7.768196 6.884059 4.467454 19 C 6.873647 5.288873 5.296740 14.257129 3.879800 20 C 6.870251 4.803276 5.348282 13.627996 3.857592 21 C 6.048931 2.209455 1.325951 12.216628 3.628889 22 C 2.320137 6.531665 7.994664 7.797482 4.856441 23 C 7.426520 5.450456 5.562058 14.542814 4.347264 24 C 2.461847 6.697398 8.586071 5.409885 5.568063 25 C 6.400853 1.327376 1.358438 11.656250 4.163061 26 C 3.755693 7.883835 9.659761 4.843555 6.864715 27 C 2.838256 6.471444 8.542952 4.846807 5.615127 28 C 4.892332 8.724891 10.565967 3.518451 7.959421 29 C 4.226366 7.467993 9.551912 3.521239 6.906406 30 C 5.089077 8.545894 10.523540 2.596356 7.985694 31 C 6.487331 9.668062 11.648431 1.163970 9.303085 32 H 3.334677 5.010474 6.143780 10.966606 2.150742 33 H 2.933024 2.742839 4.174206 9.418350 2.165306 34 H 4.045907 3.318163 3.932662 11.087486 2.198709 35 H 2.826216 5.329315 7.218627 9.362324 2.845343 36 H 4.087161 5.565240 7.048316 11.108716 2.785483 37 H 3.283412 6.432119 8.037184 10.194964 3.518417 38 H 3.789546 1.955364 4.093503 9.699036 1.947386 39 H 5.312551 3.618572 5.026591 11.573651 2.720134 40 H 7.600217 6.119321 5.845835 15.090239 4.741283 41 H 7.617598 5.381891 5.939589 14.049526 4.727915 42 H 6.399728 3.239110 2.152532 12.829251 4.032851 43 H 3.362963 7.398789 8.745722 7.767971 5.879039 44 H 7.108884 2.106050 2.152872 11.809197 5.000806 45 H 4.118722 8.312877 9.932556 5.643975 7.164556 46 H 2.455534 5.721229 7.879264 5.665598 4.826099 47 H 5.858998 9.678186 11.442001 3.498389 8.941530 48 H 4.854203 7.586916 9.732313 3.503401 7.224487 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545965 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896612 2.497643 0.000000 16 C 3.176885 3.117259 1.397962 3.856926 4.507797 17 C 3.586202 3.662133 1.400478 3.651907 4.947123 18 C 3.693102 4.459646 5.944432 4.303327 2.231790 19 C 4.458003 4.424021 2.457947 4.878293 5.847120 20 C 4.761921 4.829533 2.447150 4.710303 6.199296 21 C 4.941081 2.548307 3.663143 6.170620 5.464747 22 C 3.934239 4.625561 6.236001 4.770286 2.452552 23 C 5.091411 5.112155 2.804804 5.214094 6.554170 24 C 4.957893 5.563963 7.076568 5.360068 3.595841 25 C 5.686744 3.495986 4.290467 6.627012 6.184582 26 C 6.194404 6.714470 8.378523 6.636024 4.748973 27 C 5.233978 5.791945 7.081814 5.410639 4.130384 28 C 7.386265 7.832959 9.479924 7.714776 5.997410 29 C 6.598500 7.055420 8.351325 6.685477 5.518911 30 C 7.568435 7.989988 9.476285 7.744372 6.327921 31 C 8.945428 9.309611 10.775916 9.054213 7.741596 32 H 1.093659 2.838212 2.639256 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158978 2.587045 34 H 2.781360 1.089329 2.839847 4.260678 3.137707 35 H 2.172721 4.201323 3.570766 1.090451 2.756849 36 H 2.180768 4.267718 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038340 1.093366 2.723373 38 H 3.236626 2.422259 2.762342 3.796262 3.771560 39 H 3.774076 3.895027 2.132919 3.656859 4.977990 40 H 5.167469 5.105778 3.433306 5.655371 6.482983 41 H 5.645317 5.738287 3.432396 5.414084 7.059274 42 H 5.129775 2.887603 3.960048 6.446130 5.647555 43 H 4.968837 5.511727 7.240145 5.807235 3.512405 44 H 6.537440 4.479823 5.093924 7.346992 7.024442 45 H 6.384030 6.906550 8.651700 6.939500 4.881944 46 H 4.577294 5.181755 6.231804 4.653692 3.718301 47 H 8.327266 8.741153 10.466008 8.688276 6.895608 48 H 7.057960 7.474643 8.593891 7.015683 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669890 6.866494 0.000000 19 C 1.387567 2.790647 8.032034 0.000000 20 C 2.761291 1.394608 8.201454 2.429627 0.000000 21 C 3.800902 4.352646 6.837759 4.569124 5.043404 22 C 6.691868 7.346467 1.374756 8.042664 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941564 7.844901 1.474387 9.298043 9.216253 25 C 4.952649 4.418293 7.270844 5.637830 5.159942 26 C 9.160860 9.208744 2.518006 10.530114 10.575908 27 C 8.135040 7.619907 2.489249 9.445293 8.997565 28 C 10.354928 10.202235 3.790253 11.718135 11.583954 29 C 9.456142 8.788639 3.771493 10.750169 10.157285 30 C 10.496202 10.022479 4.287725 11.826987 11.402479 31 C 11.842532 11.241074 5.720094 13.159600 12.612407 32 H 2.750744 3.857307 4.323177 3.978589 4.823997 33 H 4.149831 4.513289 3.628371 5.486153 5.771442 34 H 2.902046 4.139860 4.791175 4.181593 5.135333 35 H 4.588927 3.870985 4.121353 5.613336 5.026830 36 H 3.402004 3.024751 5.370347 4.186846 3.872566 37 H 4.571195 4.651744 4.315641 5.534684 5.600019 38 H 4.050794 2.940718 4.957539 5.114389 4.265020 39 H 3.355168 1.083173 6.667182 3.873757 2.151364 40 H 2.155750 3.873558 8.676214 1.082967 3.415448 41 H 3.845016 2.168451 8.975955 3.404313 1.083824 42 H 3.721621 4.830640 7.109789 4.414806 5.398658 43 H 7.612523 8.387921 2.218439 8.951159 9.636121 44 H 5.844305 4.979471 7.978421 6.428710 5.631609 45 H 9.289299 9.603521 2.749890 10.658836 10.943138 46 H 7.369380 6.657670 2.675478 8.636582 8.025435 47 H 11.288156 11.233561 4.665551 12.659246 12.613418 48 H 9.790287 8.865459 4.638583 11.031532 10.203231 21 22 23 24 25 21 C 0.000000 22 C 6.926648 0.000000 23 C 5.116596 8.889545 0.000000 24 C 7.804304 2.546449 9.844816 0.000000 25 C 2.096058 7.722283 5.704813 7.931748 0.000000 26 C 8.866450 3.040589 11.151279 1.406465 9.065481 27 C 7.928711 3.785776 9.802037 1.406135 7.695579 28 C 9.885572 4.426587 12.256477 2.431518 9.867170 29 C 9.051137 4.970838 11.038158 2.431243 8.620512 30 C 9.976751 5.237712 12.213618 2.813532 9.671267 31 C 11.193326 6.646523 13.486258 4.245917 10.733934 32 H 4.986681 4.229908 4.847647 5.704626 6.082913 33 H 3.212806 3.871115 6.152575 4.633057 3.882065 34 H 2.658149 4.642353 5.125877 6.040115 4.151327 35 H 6.441963 4.883771 5.769500 4.927686 6.570756 36 H 6.205534 5.795621 4.359813 6.424046 6.645262 37 H 7.051434 4.633139 5.967356 5.385286 7.643521 38 H 3.709967 5.718064 5.167901 5.629192 3.182081 39 H 4.733813 7.337592 3.378697 7.476978 4.359053 40 H 5.075424 8.535159 2.164661 10.006488 6.379548 41 H 5.829387 9.484963 2.145790 9.896376 5.632468 42 H 1.080850 6.991687 5.196266 8.194217 3.154959 43 H 7.673274 1.079819 9.861367 2.953570 8.536796 44 H 3.140449 8.543296 6.307219 8.497082 1.081039 45 H 9.046907 2.744149 11.396701 2.166607 9.473575 46 H 7.308797 4.047834 8.896038 2.148702 6.968514 47 H 10.748567 5.087279 13.247582 3.414328 10.790011 48 H 9.353588 5.911640 11.188424 3.414062 8.690983 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733640 4.909781 6.823690 6.145389 7.008900 34 H 7.083209 6.476362 8.293755 7.780470 8.610062 35 H 6.262561 4.725540 7.206751 5.914075 7.064967 36 H 7.717621 6.398438 8.780440 7.641866 8.755379 37 H 6.541037 5.591905 7.645924 6.848165 7.787935 38 H 6.965590 5.254132 7.809375 6.323615 7.537067 39 H 8.870149 7.072731 9.756053 8.149000 9.442406 40 H 11.179354 10.263177 12.416472 11.595524 12.615827 41 H 11.280759 9.549383 12.217295 10.632492 11.929663 42 H 9.188343 8.482219 10.289095 9.661910 10.512507 43 H 2.932051 4.329676 4.271318 5.333232 5.317429 44 H 9.627897 8.110049 10.315993 8.910175 9.992691 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271138 0.000000 34 H 9.969286 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262854 4.761371 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102764 2.483431 4.864426 4.903143 1.774367 38 H 8.700172 4.050710 2.602134 3.472970 3.491863 39 H 10.592170 4.314123 4.552818 4.598601 3.559426 40 H 13.975278 4.506080 6.160862 4.660342 6.484494 41 H 13.077542 5.801482 6.627301 6.136241 5.586586 42 H 11.776150 4.948300 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722172 5.433223 5.936490 44 H 10.955816 7.016600 4.777117 5.203772 7.172628 45 H 4.590951 6.867871 5.948283 7.113289 6.724863 46 H 4.608234 5.582589 4.415858 5.965822 3.871698 47 H 2.679506 8.980833 7.715771 9.136441 8.224861 48 H 2.681522 8.061401 6.627406 8.296549 6.131079 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830393 0.000000 39 H 3.164189 4.713443 2.454629 0.000000 40 H 4.993425 6.183440 6.090258 4.956631 0.000000 41 H 4.535134 6.302393 4.815637 2.503486 4.302640 42 H 6.467758 7.226499 4.536983 5.388228 4.703645 43 H 6.827655 5.588288 6.718532 8.400799 9.375088 44 H 7.335243 8.394380 3.709960 4.758056 7.205007 45 H 8.026154 6.748372 7.500515 9.376263 11.218932 46 H 5.569761 4.982421 4.337212 6.054024 9.507591 47 H 9.765323 8.558180 8.841839 10.813930 13.319407 48 H 7.888275 7.263611 6.398457 8.119443 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531267 7.666840 0.000000 44 H 5.920345 4.170250 9.359231 0.000000 45 H 11.718157 9.246031 2.271326 10.118285 0.000000 46 H 8.531346 7.926994 4.798473 7.359533 4.300287 47 H 13.268173 11.104829 4.721839 11.245040 2.456556 48 H 10.575599 10.055087 6.354237 8.860004 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694283 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565090814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000001 0.000004 -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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2866 841. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3465 3188. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000284 -0.000001393 -0.000000594 2 9 0.000000416 -0.000000825 -0.000000174 3 9 0.000000107 -0.000000095 -0.000000105 4 8 0.000000208 0.000000555 0.000000088 5 7 -0.000000257 -0.000000333 0.000000643 6 7 0.000000269 -0.000000262 -0.000000312 7 7 0.000000048 -0.000000003 0.000000736 8 7 -0.000000280 -0.000000534 0.000001366 9 7 -0.000000068 0.000001226 0.000000088 10 6 -0.000000054 -0.000000043 -0.000000110 11 6 0.000000050 -0.000000041 -0.000000473 12 6 -0.000000018 -0.000000585 0.000000267 13 6 0.000000073 -0.000000080 0.000000331 14 6 0.000000115 0.000000268 -0.000000752 15 6 0.000000202 0.000000458 -0.000000332 16 6 -0.000000065 -0.000000468 -0.000000304 17 6 -0.000000153 0.000000307 -0.000000114 18 6 -0.000000077 -0.000000286 -0.000000610 19 6 0.000000042 -0.000000473 -0.000000271 20 6 -0.000000175 0.000000269 0.000000054 21 6 -0.000000259 -0.000000546 0.000001104 22 6 0.000000164 -0.000000152 -0.000000438 23 6 0.000000039 -0.000000070 -0.000000043 24 6 0.000000042 0.000000050 -0.000000274 25 6 -0.000000414 -0.000000282 0.000001587 26 6 0.000000076 0.000000049 -0.000000326 27 6 -0.000000071 0.000000487 -0.000000080 28 6 0.000000061 0.000000253 -0.000000241 29 6 -0.000000077 0.000000884 -0.000000030 30 6 0.000000022 0.000000677 -0.000000024 31 6 -0.000000235 0.000000925 0.000000075 32 1 0.000000051 -0.000000509 -0.000000556 33 1 -0.000000119 -0.000000394 0.000000354 34 1 -0.000000053 -0.000000788 0.000000282 35 1 0.000000109 0.000000551 -0.000000647 36 1 0.000000144 0.000000307 -0.000000812 37 1 0.000000246 0.000000151 -0.000001084 38 1 -0.000000069 0.000000372 0.000000497 39 1 -0.000000132 0.000000552 0.000000126 40 1 0.000000172 -0.000000775 -0.000000268 41 1 -0.000000054 0.000000616 0.000000070 42 1 -0.000000132 -0.000001010 0.000000920 43 1 0.000000186 -0.000000799 -0.000000503 44 1 -0.000000378 0.000000102 0.000001612 45 1 0.000000142 -0.000000323 -0.000000456 46 1 -0.000000014 0.000000692 -0.000000074 47 1 0.000000023 0.000000143 -0.000000273 48 1 -0.000000135 0.000001176 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001612 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000679 RMS 0.000000107 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 4.55D-13 DEPred=-3.23D-11 R=-1.41D-02 Trust test=-1.41D-02 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.73029671D-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: 0.65599 0.34401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 -0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 -0.00000 3.26098 R3 2.57609 0.00000 -0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 -0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 -0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 -0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 -0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 -0.00000 0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 -0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 -0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 -0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R38 2.04251 0.00000 -0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 -0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 -0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.396667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801159 2.573661 2 9 0 -3.571804 -1.088436 1.762074 3 9 0 -7.055757 -1.114352 -1.388143 4 8 0 -0.881493 0.248947 -1.298832 5 7 0 -2.097697 2.061158 0.693433 6 7 0 1.545451 -1.031311 0.247029 7 7 0 -1.780923 2.763224 -0.430088 8 7 0 -3.429273 3.811260 0.714033 9 7 0 8.644194 1.043169 -1.642077 10 6 0 -1.567085 -0.226783 -0.158142 11 6 0 -0.895875 -1.588489 0.252269 12 6 0 -1.417774 0.807714 0.993751 13 6 0 -3.056456 -0.467851 -0.479200 14 6 0 -0.813846 -2.555113 -0.943461 15 6 0 0.473757 -1.417739 0.869460 16 6 0 -3.985247 -0.883653 0.479317 17 6 0 -3.549060 -0.283556 -1.777165 18 6 0 2.657255 -1.002422 1.071294 19 6 0 -5.327663 -1.107732 0.209041 20 6 0 -4.888881 -0.495666 -2.100923 21 6 0 -3.082339 2.703240 1.354404 22 6 0 2.414600 -1.387447 2.368533 23 6 0 -5.757331 -0.904314 -1.097018 24 6 0 3.950185 -0.573005 0.507601 25 6 0 -2.610173 3.797928 -0.369596 26 6 0 5.138487 -0.616789 1.258712 27 6 0 4.007946 -0.103756 -0.816666 28 6 0 6.344635 -0.202504 0.711606 29 6 0 5.210085 0.312386 -1.373802 30 6 0 6.390330 0.267277 -0.612926 31 6 0 7.633472 0.695266 -1.181392 32 1 0 -1.542248 -2.027668 1.017393 33 1 0 -0.355615 1.018410 1.134292 34 1 0 -1.835897 0.425653 1.924257 35 1 0 -0.157222 -2.147930 -1.712962 36 1 0 -1.803880 -2.721138 -1.375115 37 1 0 -0.415028 -3.519411 -0.617081 38 1 0 -1.049490 1.210164 -1.366278 39 1 0 -2.849506 0.027238 -2.543517 40 1 0 -6.008118 -1.427824 0.988360 41 1 0 -5.258941 -0.349807 -3.109117 42 1 0 -3.501925 2.336896 2.280674 43 1 0 3.102666 -1.446922 3.198616 44 1 0 -2.616103 4.564914 -1.131399 45 1 0 5.127370 -0.983315 2.279625 46 1 0 3.094397 -0.070030 -1.398065 47 1 0 7.254709 -0.241892 1.300145 48 1 0 5.242816 0.673984 -2.395835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782199 4.697070 0.000000 4 O 4.676226 4.288999 6.323614 0.000000 5 N 5.154893 3.637983 6.244932 2.955060 0.000000 6 N 2.575969 5.337127 8.755653 3.149413 4.799497 7 N 6.022564 4.779970 6.616444 2.808074 1.362184 8 N 7.241521 5.012557 6.467781 4.820050 2.199176 9 N 9.388879 12.859339 15.849538 9.564900 11.039889 10 C 3.913959 2.906643 5.694401 1.413340 2.498280 11 C 2.854686 3.112902 6.392175 2.404640 3.867677 12 C 3.742966 2.970782 6.415185 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432296 2.947910 14 C 3.923026 4.132481 6.421448 2.827299 5.063364 15 C 1.768805 4.155931 7.866536 3.052218 4.329675 16 C 5.260095 1.363208 3.601203 3.752051 3.504369 17 C 6.303255 3.629678 3.624704 2.761934 3.702431 18 C 2.554503 6.267835 10.020177 4.439161 5.669027 19 C 6.559977 2.344211 2.353157 4.886992 4.550734 20 C 7.441398 4.124174 2.363510 4.154150 4.704942 21 C 6.039665 3.844812 6.154967 4.231659 1.348581 22 C 1.725638 6.024470 10.191902 5.195342 5.921120 23 C 7.526502 3.603448 1.347137 5.014433 5.039113 24 C 4.000754 7.643278 11.181130 5.223401 6.599260 25 C 7.163522 5.417131 6.703070 4.055500 2.099770 26 C 4.730118 8.737563 12.488114 6.597779 7.736492 27 C 4.997736 8.066728 11.124451 4.925799 6.651776 28 C 6.107512 10.011200 13.594518 7.514159 8.740565 29 C 6.318623 9.429613 12.348549 6.092369 7.793289 30 C 6.798876 10.330668 13.539096 7.304123 8.773323 31 C 8.227312 11.721937 14.801719 8.527462 10.003813 32 H 2.781433 2.357076 6.084368 3.314283 4.139079 33 H 3.353853 3.895739 7.470158 2.605516 2.077626 34 H 3.475210 2.309143 6.371071 3.366068 2.063575 35 H 4.395665 4.985757 6.983092 2.537931 5.222318 36 H 4.792826 3.953888 5.492189 3.110952 5.218771 37 H 3.807220 4.640609 7.104796 3.857835 5.974242 38 H 5.276000 4.629494 6.440426 0.978115 2.462791 39 H 6.519097 4.506057 4.508953 2.339118 3.896138 40 H 6.953440 2.578651 2.616024 5.858763 5.248940 41 H 8.398246 5.207735 2.602850 4.774693 5.501418 42 H 5.941744 3.465073 6.164500 4.902964 2.137105 43 H 2.458085 6.836719 11.150898 6.243119 6.754728 44 H 8.099245 6.422298 7.213217 4.654511 3.141266 45 H 4.460954 8.715190 12.723925 7.101426 7.999151 46 H 4.925316 7.447273 10.203741 3.989899 5.989505 47 H 6.807331 10.869379 14.586895 8.555313 9.650888 48 H 7.140770 9.904133 12.468700 6.236283 8.083994 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635346 12.608814 0.000000 10 C 3.240264 3.009954 4.531471 10.396397 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566555 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474082 4.457981 11.854986 1.542537 14 C 3.050494 5.429871 7.079439 10.143481 2.570061 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733541 12.950511 2.585602 17 C 5.532680 3.771444 4.794574 12.265965 2.559821 18 C 1.384324 6.010962 7.768204 6.884059 4.467457 19 C 6.873644 5.288870 5.296734 14.257132 3.879799 20 C 6.870257 4.803276 5.348275 13.628011 3.857594 21 C 6.048933 2.209455 1.325951 12.216641 3.628887 22 C 2.320136 6.531675 7.994672 7.797482 4.856444 23 C 7.426521 5.450455 5.562051 14.542823 4.347264 24 C 2.461847 6.697409 8.586082 5.409885 5.568066 25 C 6.400859 1.327376 1.358438 11.656272 4.163057 26 C 3.755694 7.883830 9.659752 4.843554 6.864712 27 C 2.838254 6.471478 8.542986 4.846807 5.615136 28 C 4.892333 8.724890 10.565963 3.518451 7.959420 29 C 4.226365 7.468025 9.551946 3.521239 6.906415 30 C 5.089077 8.545909 10.523556 2.596356 7.985698 31 C 6.487330 9.668078 11.648449 1.163970 9.303089 32 H 3.334678 5.010471 6.143775 10.966605 2.150741 33 H 2.933026 2.742840 4.174207 9.418355 2.165306 34 H 4.045906 3.318163 3.932661 11.087488 2.198709 35 H 2.826215 5.329316 7.218627 9.362321 2.845344 36 H 4.087161 5.565234 7.048310 11.108714 2.785481 37 H 3.283413 6.432118 8.037180 10.194962 3.518417 38 H 3.789550 1.955362 4.093502 9.699045 1.947386 39 H 5.312562 3.618573 5.026588 11.573671 2.720137 40 H 7.600211 6.119319 5.845828 15.090238 4.741281 41 H 7.617606 5.381892 5.939583 14.049546 4.727916 42 H 6.399729 3.239110 2.152532 12.829260 4.032850 43 H 3.362963 7.398802 8.745734 7.767972 5.879042 44 H 7.108891 2.106050 2.152872 11.809224 5.000802 45 H 4.118725 8.312858 9.932530 5.643974 7.164550 46 H 2.455530 5.721281 7.879317 5.665598 4.826116 47 H 5.858999 9.678176 11.441986 3.498389 8.941526 48 H 4.854201 7.586962 9.732363 3.503402 7.224500 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927610 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176879 3.117255 1.397962 3.856924 4.507790 17 C 3.586202 3.662134 1.400478 3.651908 4.947126 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457997 4.424018 2.457947 4.878291 5.847113 20 C 4.761919 4.829533 2.447150 4.710303 6.199297 21 C 4.941079 2.548306 3.663139 6.170617 5.464747 22 C 3.934239 4.625565 6.236000 4.770284 2.452552 23 C 5.091407 5.112153 2.804804 5.214093 6.554167 24 C 4.957893 5.563966 7.076571 5.360067 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194405 6.714461 8.378521 6.636032 4.748973 27 C 5.233977 5.791962 7.081824 5.410628 4.130383 28 C 7.386267 7.832953 9.479923 7.714782 5.997410 29 C 6.598499 7.055436 8.351335 6.685468 5.518910 30 C 7.568435 7.989992 9.476290 7.744371 6.327921 31 C 8.945428 9.309616 10.775921 9.054211 7.741596 32 H 1.093659 2.838211 2.639251 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260676 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267716 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236626 2.422259 2.762346 3.796263 3.771562 39 H 3.774078 3.895031 2.132920 3.656860 4.977996 40 H 5.167463 5.105773 3.433306 5.655368 6.482973 41 H 5.645316 5.738288 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960045 6.446128 5.647553 43 H 4.968836 5.511732 7.240145 5.807233 3.512404 44 H 6.537437 4.479822 5.093918 7.346988 7.024443 45 H 6.384034 6.906531 8.651695 6.939515 4.881947 46 H 4.577291 5.181786 6.231819 4.653672 3.718299 47 H 8.327268 8.741140 10.466005 8.688287 6.895609 48 H 7.057958 7.474667 8.593905 7.015668 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866500 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800897 4.352643 6.837764 4.569118 5.043399 22 C 6.691860 7.346471 1.374756 8.042655 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844910 1.474387 9.298040 9.216262 25 C 4.952644 4.418289 7.270854 5.637825 5.159938 26 C 9.160851 9.208750 2.518006 10.530106 10.575913 27 C 8.135044 7.619923 2.489249 9.445297 8.997580 28 C 10.354921 10.202243 3.790253 11.718129 11.583961 29 C 9.456146 8.788656 3.771493 10.750175 10.157301 30 C 10.496201 10.022492 4.287725 11.826988 11.402492 31 C 11.842532 11.241088 5.720094 13.159602 12.612422 32 H 2.750734 3.857302 4.323177 3.978578 4.823990 33 H 4.149827 4.513291 3.628376 5.486149 5.771442 34 H 2.902041 4.139859 4.791175 4.181587 5.135330 35 H 4.588928 3.870992 4.121352 5.613339 5.026837 36 H 3.402004 3.024748 5.370347 4.186846 3.872564 37 H 4.571189 4.651743 4.315641 5.534678 5.600016 38 H 4.050797 2.940727 4.957545 5.114394 4.265030 39 H 3.355168 1.083172 6.667193 3.873757 2.151364 40 H 2.155750 3.873558 8.676205 1.082967 3.415447 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721616 4.830637 7.109792 4.414799 5.398653 43 H 7.612514 8.387925 2.218439 8.951149 9.636121 44 H 5.844300 4.979466 7.978432 6.428705 5.631604 45 H 9.289285 9.603522 2.749891 10.658823 10.943139 46 H 7.369390 6.657690 2.675478 8.636592 8.025454 47 H 11.288146 11.233566 4.665551 12.659237 12.613424 48 H 9.790295 8.865479 4.638582 11.031542 10.203251 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116590 8.889540 0.000000 24 C 7.804310 2.546449 9.844818 0.000000 25 C 2.096057 7.722293 5.704808 7.931761 0.000000 26 C 8.866439 3.040588 11.151278 1.406466 9.065476 27 C 7.928740 3.785777 9.802047 1.406135 7.695616 28 C 9.885564 4.426587 12.256478 2.431518 9.867170 29 C 9.051165 4.970839 11.038169 2.431243 8.620549 30 C 9.976761 5.237713 12.213625 2.813532 9.671285 31 C 11.193338 6.646524 13.486266 4.245917 10.733955 32 H 4.986677 4.229907 4.847637 5.704626 6.082909 33 H 3.212807 3.871123 6.152573 4.633061 3.882066 34 H 2.658149 4.642353 5.125872 6.040114 4.151326 35 H 6.441963 4.883769 5.769505 4.927685 6.570756 36 H 6.205530 5.795620 4.359812 6.424046 6.645254 37 H 7.051431 4.633137 5.967351 5.385286 7.643517 38 H 3.709967 5.718070 5.167909 5.629198 3.182080 39 H 4.733813 7.337601 3.378697 7.476993 4.359050 40 H 5.075418 8.535145 2.164661 10.006481 6.379543 41 H 5.829383 9.484966 2.145790 9.896387 5.632464 42 H 1.080850 6.991689 5.196259 8.194221 3.154959 43 H 7.673282 1.079819 9.861362 2.953570 8.536810 44 H 3.140449 8.543307 6.307214 8.497098 1.081039 45 H 9.046880 2.744147 11.396696 2.166607 9.473554 46 H 7.308842 4.047835 8.896053 2.148702 6.968570 47 H 10.748550 5.087278 13.247580 3.414328 10.789999 48 H 9.353629 5.911641 11.188440 3.414062 8.691036 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417274 33 H 5.733630 4.909802 6.823683 6.145407 7.008905 34 H 7.083197 6.476375 8.293745 7.780481 8.610064 35 H 6.262569 4.725528 7.206757 5.914065 7.064965 36 H 7.717629 6.398428 8.780446 7.641857 8.755377 37 H 6.541050 5.591890 7.645935 6.848152 7.787934 38 H 6.965586 5.254153 7.809374 6.323634 7.537075 39 H 8.870161 7.072752 9.756067 8.149021 9.442424 40 H 11.179342 10.263178 12.416462 11.595526 12.615824 41 H 11.280768 9.549401 12.217308 10.632513 11.929680 42 H 9.188329 8.482243 10.289085 9.661933 10.512514 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627894 8.110090 10.315995 8.910217 9.992714 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271140 0.000000 34 H 9.969288 2.631999 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730625 4.559515 1.776004 37 H 9.102763 2.483430 4.864427 4.903141 1.774367 38 H 8.700180 4.050710 2.602131 3.472969 3.491866 39 H 10.592189 4.314121 4.552823 4.598602 3.559434 40 H 13.975275 4.506068 6.160857 4.660334 6.484495 41 H 13.077561 5.801475 6.627303 6.136239 5.586595 42 H 11.776158 4.948296 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722182 5.433225 5.936487 44 H 10.955841 7.016595 4.777118 5.203772 7.172627 45 H 4.590950 6.867875 5.948261 7.113266 6.724878 46 H 4.608234 5.582586 4.415893 5.965847 3.871674 47 H 2.679506 8.980835 7.715757 9.136425 8.224871 48 H 2.681522 8.061399 6.627432 8.296568 6.131062 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830395 0.000000 39 H 3.164185 4.713444 2.454641 0.000000 40 H 4.993425 6.183432 6.090262 4.956631 0.000000 41 H 4.535132 6.302391 4.815649 2.503486 4.302640 42 H 6.467756 7.226496 4.536983 5.388227 4.703637 43 H 6.827653 5.588284 6.718539 8.400809 9.375073 44 H 7.335234 8.394376 3.709958 4.758052 7.205002 45 H 8.026169 6.748397 7.500504 9.376271 11.218915 46 H 5.569742 4.982392 4.337247 6.054049 9.507598 47 H 9.765333 8.558198 8.841833 10.813942 13.319393 48 H 7.888260 7.263589 6.398484 8.119468 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531270 7.666846 0.000000 44 H 5.920341 4.170250 9.359248 0.000000 45 H 11.718162 9.246000 2.271321 10.118265 0.000000 46 H 8.531368 7.927034 4.798476 7.359594 4.300287 47 H 13.268183 11.104808 4.721837 11.245031 2.456555 48 H 10.575624 10.055123 6.354240 8.860064 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564247893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 -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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3278 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1630 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000139 -0.000000373 -0.000000574 2 9 -0.000000019 -0.000000845 -0.000000337 3 9 -0.000000068 -0.000000101 -0.000000146 4 8 -0.000000167 0.000000250 0.000000139 5 7 -0.000000140 -0.000000333 0.000000855 6 7 0.000000005 0.000000230 -0.000000340 7 7 -0.000000333 -0.000000005 0.000001042 8 7 -0.000000278 -0.000000521 0.000001409 9 7 -0.000000170 0.000001189 0.000000122 10 6 0.000000001 -0.000000108 0.000000078 11 6 0.000000163 -0.000000245 -0.000000482 12 6 -0.000000075 -0.000000364 0.000000369 13 6 -0.000000060 -0.000000075 -0.000000226 14 6 0.000000184 0.000000221 -0.000000796 15 6 0.000000060 -0.000000709 -0.000000490 16 6 0.000000218 -0.000000470 0.000000093 17 6 0.000000037 0.000000313 0.000000113 18 6 0.000000199 -0.000000031 -0.000000262 19 6 0.000000142 -0.000000491 -0.000000051 20 6 0.000000082 0.000000348 -0.000000041 21 6 -0.000000154 -0.000000758 0.000000967 22 6 0.000000211 -0.000000886 -0.000000527 23 6 0.000000027 -0.000000086 -0.000000152 24 6 0.000000069 0.000000194 -0.000000273 25 6 -0.000000255 -0.000000013 0.000001269 26 6 0.000000054 -0.000000045 -0.000000308 27 6 0.000000036 0.000000607 -0.000000146 28 6 0.000000003 0.000000249 -0.000000214 29 6 -0.000000066 0.000000832 -0.000000011 30 6 -0.000000090 0.000000716 -0.000000147 31 6 -0.000000044 0.000000989 0.000000020 32 1 0.000000235 -0.000000412 -0.000000596 33 1 0.000000007 -0.000000400 0.000000384 34 1 0.000000038 -0.000000777 0.000000205 35 1 0.000000104 0.000000544 -0.000000674 36 1 0.000000175 0.000000312 -0.000000793 37 1 0.000000241 0.000000194 -0.000001114 38 1 -0.000000190 0.000000381 0.000000448 39 1 -0.000000078 0.000000632 0.000000131 40 1 0.000000106 -0.000000796 -0.000000235 41 1 -0.000000085 0.000000607 0.000000069 42 1 -0.000000099 -0.000001002 0.000000872 43 1 0.000000205 -0.000000817 -0.000000555 44 1 -0.000000396 0.000000210 0.000001581 45 1 0.000000141 -0.000000370 -0.000000442 46 1 -0.000000062 0.000000706 -0.000000095 47 1 0.000000079 0.000000122 -0.000000248 48 1 -0.000000132 0.000001189 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001581 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000053 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -4.46D-11 DEPred=-2.40D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-5.04763313D-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= 1.53843714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 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3.13250 D84 -0.00825 0.00000 0.00000 0.00000 0.00000 -0.00825 D85 0.00110 -0.00000 0.00000 -0.00001 -0.00001 0.00109 D86 -3.13631 -0.00000 0.00000 0.00000 0.00000 -3.13630 D87 3.13825 -0.00000 0.00000 -0.00001 -0.00001 3.13824 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05556 0.00000 0.00000 0.00003 0.00003 -3.05552 D90 0.08702 0.00000 0.00000 0.00003 0.00003 0.08705 D91 0.09065 0.00000 0.00000 0.00003 0.00003 0.09068 D92 -3.04996 0.00000 0.00000 0.00003 0.00003 -3.04993 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01176 0.00000 0.00000 0.00000 0.00000 0.01176 D103 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D105 3.13734 0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? 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=-9.199777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801144 2.573669 2 9 0 -3.571811 -1.088432 1.762076 3 9 0 -7.055756 -1.114352 -1.388149 4 8 0 -0.881493 0.248939 -1.298831 5 7 0 -2.097695 2.061158 0.693428 6 7 0 1.545450 -1.031313 0.247032 7 7 0 -1.780920 2.763221 -0.430095 8 7 0 -3.429266 3.811263 0.714024 9 7 0 8.644189 1.043177 -1.642079 10 6 0 -1.567085 -0.226787 -0.158140 11 6 0 -0.895876 -1.588492 0.252275 12 6 0 -1.417774 0.807713 0.993750 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813846 -2.555120 -0.943452 15 6 0 0.473756 -1.417741 0.869465 16 6 0 -3.985250 -0.883652 0.479318 17 6 0 -3.549057 -0.283562 -1.777166 18 6 0 2.657254 -1.002420 1.071296 19 6 0 -5.327666 -1.107730 0.209039 20 6 0 -4.888878 -0.495671 -2.100926 21 6 0 -3.082336 2.703243 1.354397 22 6 0 2.414601 -1.387440 2.368537 23 6 0 -5.757331 -0.904315 -1.097021 24 6 0 3.950184 -0.573003 0.507602 25 6 0 -2.610167 3.797927 -0.369605 26 6 0 5.138492 -0.616819 1.258700 27 6 0 4.007938 -0.103724 -0.816655 28 6 0 6.344639 -0.202531 0.711594 29 6 0 5.210076 0.312420 -1.373792 30 6 0 6.390327 0.267281 -0.612927 31 6 0 7.633468 0.695272 -1.181393 32 1 0 -1.542248 -2.027669 1.017400 33 1 0 -0.355614 1.018408 1.134290 34 1 0 -1.835896 0.425656 1.924257 35 1 0 -0.157224 -2.147938 -1.712955 36 1 0 -1.803881 -2.721148 -1.375105 37 1 0 -0.415027 -3.519416 -0.617070 38 1 0 -1.049492 1.210155 -1.366282 39 1 0 -2.849501 0.027229 -2.543516 40 1 0 -6.008123 -1.427819 0.988358 41 1 0 -5.258935 -0.349814 -3.109121 42 1 0 -3.501922 2.336902 2.280668 43 1 0 3.102666 -1.446908 3.198620 44 1 0 -2.616095 4.564911 -1.131410 45 1 0 5.127380 -0.983372 2.279605 46 1 0 3.094384 -0.069975 -1.398045 47 1 0 7.254718 -0.241944 1.300124 48 1 0 5.242801 0.674042 -2.395816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676222 4.289000 6.323611 0.000000 5 N 5.154884 3.637985 6.244933 2.955061 0.000000 6 N 2.575969 5.337132 8.755653 3.149411 4.799494 7 N 6.022555 4.779972 6.616444 2.808075 1.362184 8 N 7.241511 5.012558 6.467784 4.820051 2.199176 9 N 9.388879 12.859342 15.849533 9.564898 11.039880 10 C 3.913955 2.906645 5.694401 1.413339 2.498281 11 C 2.854686 3.112907 6.392177 2.404639 3.867678 12 C 3.742958 2.970786 6.415187 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432294 2.947911 14 C 3.923030 4.132485 6.421449 2.827298 5.063365 15 C 1.768805 4.155937 7.866538 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504370 17 C 6.303253 3.629678 3.624705 2.761930 3.702431 18 C 2.554503 6.267840 10.020178 4.439159 5.669024 19 C 6.559980 2.344210 2.353157 4.886990 4.550735 20 C 7.441397 4.124174 2.363510 4.154146 4.704943 21 C 6.039656 3.844813 6.154970 4.231659 1.348581 22 C 1.725638 6.024477 10.191905 5.195340 5.921117 23 C 7.526504 3.603447 1.347137 5.014430 5.039114 24 C 4.000754 7.643283 11.181129 5.223399 6.599256 25 C 7.163512 5.417132 6.703072 4.055502 2.099770 26 C 4.730119 8.737573 12.488116 6.597782 7.736504 27 C 4.997735 8.066727 11.124446 4.925789 6.651752 28 C 6.107512 10.011209 13.594518 7.514162 8.740573 29 C 6.318623 9.429612 12.348543 6.092361 7.793266 30 C 6.798876 10.330672 13.539092 7.304120 8.773316 31 C 8.227312 11.721940 14.801716 8.527460 10.003806 32 H 2.781433 2.357082 6.084372 3.314283 4.139080 33 H 3.353842 3.895743 7.470159 2.605516 2.077627 34 H 3.475202 2.309148 6.371075 3.366068 2.063576 35 H 4.395669 4.985760 6.983090 2.537929 5.222317 36 H 4.792829 3.953890 5.492190 3.110953 5.218774 37 H 3.807227 4.640615 7.104800 3.857834 5.974243 38 H 5.275995 4.629494 6.440420 0.978115 2.462791 39 H 6.519093 4.506057 4.508953 2.339113 3.896138 40 H 6.953445 2.578651 2.616024 5.858761 5.248942 41 H 8.398245 5.207735 2.602850 4.774689 5.501418 42 H 5.941735 3.465074 6.164504 4.902964 2.137105 43 H 2.458085 6.836725 11.150901 6.243116 6.754722 44 H 8.099235 6.422300 7.213219 4.654513 3.141266 45 H 4.460954 8.715205 12.723929 7.101433 7.999176 46 H 4.925315 7.447266 10.203733 3.989881 5.989463 47 H 6.807331 10.869392 14.586898 8.555318 9.650906 48 H 7.140770 9.904129 12.468691 6.236271 8.083960 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958191 2.263724 0.000000 9 N 7.633109 10.635335 12.608801 0.000000 10 C 3.240262 3.009956 4.531472 10.396394 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474083 4.457983 11.854983 1.542536 14 C 3.050495 5.429872 7.079441 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950511 2.585603 17 C 5.532676 3.771445 4.794577 12.265959 2.559820 18 C 1.384324 6.010957 7.768199 6.884059 4.467456 19 C 6.873645 5.288871 5.296736 14.257131 3.879800 20 C 6.870254 4.803275 5.348279 13.628004 3.857593 21 C 6.048931 2.209455 1.325951 12.216631 3.628888 22 C 2.320137 6.531670 7.994667 7.797482 4.856442 23 C 7.426521 5.450455 5.562054 14.542819 4.347263 24 C 2.461847 6.697404 8.586075 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656259 4.163059 26 C 3.755693 7.883841 9.659765 4.843555 6.864716 27 C 2.838256 6.471450 8.542956 4.846807 5.615128 28 C 4.892332 8.724898 10.565973 3.518451 7.959423 29 C 4.226366 7.467999 9.551917 3.521239 6.906407 30 C 5.089077 8.545900 10.523546 2.596356 7.985696 31 C 6.487331 9.668069 11.648437 1.163970 9.303086 32 H 3.334677 5.010473 6.143778 10.966606 2.150741 33 H 2.933023 2.742840 4.174207 9.418349 2.165306 34 H 4.045905 3.318163 3.932662 11.087483 2.198709 35 H 2.826216 5.329315 7.218627 9.362324 2.845344 36 H 4.087161 5.565238 7.048314 11.108717 2.785482 37 H 3.283412 6.432118 8.037183 10.194964 3.518417 38 H 3.789549 1.955363 4.093502 9.699042 1.947386 39 H 5.312557 3.618573 5.026590 11.573663 2.720135 40 H 7.600214 6.119320 5.845831 15.090238 4.741282 41 H 7.617602 5.381892 5.939586 14.049538 4.727915 42 H 6.399727 3.239110 2.152532 12.829251 4.032850 43 H 3.362963 7.398795 8.745726 7.767971 5.879040 44 H 7.108887 2.106050 2.152872 11.809208 5.000805 45 H 4.118722 8.312883 9.932561 5.643975 7.164557 46 H 2.455534 5.721233 7.879268 5.665598 4.826101 47 H 5.858998 9.678193 11.442007 3.498389 8.941531 48 H 4.854203 7.586922 9.732318 3.503401 7.224489 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176882 3.117257 1.397962 3.856926 4.507793 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459646 5.944432 4.303327 2.231790 19 C 4.458000 4.424019 2.457947 4.878293 5.847116 20 C 4.761920 4.829533 2.447150 4.710303 6.199297 21 C 4.941080 2.548306 3.663141 6.170619 5.464747 22 C 3.934240 4.625563 6.236000 4.770285 2.452552 23 C 5.091409 5.112154 2.804804 5.214094 6.554168 24 C 4.957893 5.563963 7.076570 5.360068 3.595841 25 C 5.686743 3.495986 4.290464 6.627011 6.184583 26 C 6.194404 6.714470 8.378524 6.636024 4.748973 27 C 5.233979 5.791945 7.081817 5.410639 4.130385 28 C 7.386266 7.832960 9.479925 7.714776 5.997410 29 C 6.598500 7.055420 8.351328 6.685477 5.518911 30 C 7.568436 7.989988 9.476287 7.744372 6.327921 31 C 8.945428 9.309611 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639253 2.157248 2.111439 33 H 2.804597 1.091938 3.479493 4.158977 2.587046 34 H 2.781359 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267718 2.729272 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796262 3.771562 39 H 3.774077 3.895029 2.132920 3.656859 4.977993 40 H 5.167466 5.105775 3.433306 5.655370 6.482978 41 H 5.645316 5.738287 3.432396 5.414085 7.059275 42 H 5.129774 2.887603 3.960046 6.446129 5.647553 43 H 4.968837 5.511728 7.240144 5.807234 3.512404 44 H 6.537439 4.479823 5.093921 7.346990 7.024443 45 H 6.384030 6.906551 8.651701 6.939499 4.881945 46 H 4.577294 5.181755 6.231808 4.653693 3.718301 47 H 8.327266 8.741153 10.466009 8.688276 6.895608 48 H 7.057960 7.474643 8.593895 7.015684 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866497 0.000000 19 C 1.387567 2.790647 8.032031 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800899 4.352645 6.837761 4.569121 5.043402 22 C 6.691863 7.346469 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844906 1.474387 9.298041 9.216258 25 C 4.952646 4.418291 7.270849 5.637827 5.159940 26 C 9.160857 9.208749 2.518006 10.530111 10.575912 27 C 8.135040 7.619914 2.489249 9.445293 8.997572 28 C 10.354926 10.202241 3.790253 11.718133 11.583959 29 C 9.456141 8.788647 3.771493 10.750171 10.157293 30 C 10.496201 10.022486 4.287725 11.826987 11.402486 31 C 11.842532 11.241082 5.720094 13.159601 12.612416 32 H 2.750739 3.857303 4.323177 3.978583 4.823993 33 H 4.149829 4.513290 3.628372 5.486151 5.771442 34 H 2.902044 4.139860 4.791173 4.181590 5.135332 35 H 4.588928 3.870989 4.121353 5.613338 5.026834 36 H 3.402006 3.024750 5.370347 4.186847 3.872566 37 H 4.571193 4.651744 4.315641 5.534682 5.600018 38 H 4.050794 2.940721 4.957544 5.114390 4.265023 39 H 3.355168 1.083173 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415448 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721618 4.830639 7.109789 4.414802 5.398656 43 H 7.612517 8.387923 2.218439 8.951153 9.636121 44 H 5.844302 4.979469 7.978427 6.428707 5.631606 45 H 9.289295 9.603524 2.749890 10.658831 10.943140 46 H 7.369381 6.657677 2.675478 8.636583 8.025443 47 H 11.288153 11.233566 4.665551 12.659243 12.613423 48 H 9.790287 8.865467 4.638583 11.031534 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116593 8.889542 0.000000 24 C 7.804306 2.546449 9.844817 0.000000 25 C 2.096058 7.722288 5.704810 7.931754 0.000000 26 C 8.866452 3.040589 11.151279 1.406465 9.065488 27 C 7.928714 3.785776 9.802041 1.406135 7.695585 28 C 9.885574 4.426587 12.256479 2.431518 9.867178 29 C 9.051140 4.970838 11.038163 2.431243 8.620519 30 C 9.976753 5.237712 12.213622 2.813532 9.671274 31 C 11.193329 6.646523 13.486263 4.245917 10.733942 32 H 4.986679 4.229908 4.847641 5.704626 6.082911 33 H 3.212807 3.871118 6.152574 4.633058 3.882066 34 H 2.658149 4.642351 5.125875 6.040113 4.151326 35 H 6.441963 4.883771 5.769503 4.927686 6.570756 36 H 6.205533 5.795621 4.359813 6.424047 6.645259 37 H 7.051433 4.633137 5.967354 5.385285 7.643519 38 H 3.709967 5.718069 5.167903 5.629197 3.182080 39 H 4.733813 7.337597 3.378697 7.476986 4.359052 40 H 5.075420 8.535151 2.164661 10.006484 6.379545 41 H 5.829385 9.484965 2.145790 9.896382 5.632466 42 H 1.080850 6.991686 5.196263 8.194217 3.154959 43 H 7.673276 1.079819 9.861364 2.953570 8.536802 44 H 3.140449 8.543302 6.307217 8.497090 1.081039 45 H 9.046909 2.744149 11.396700 2.166607 9.473582 46 H 7.308799 4.047834 8.896044 2.148702 6.968519 47 H 10.748570 5.087279 13.247583 3.414328 10.790019 48 H 9.353591 5.911640 11.188431 3.414062 8.690989 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733641 4.909781 6.823691 6.145388 7.008900 34 H 7.083207 6.476360 8.293753 7.780467 8.610060 35 H 6.262561 4.725541 7.206752 5.914076 7.064967 36 H 7.717621 6.398438 8.780440 7.641866 8.755379 37 H 6.541036 5.591905 7.645924 6.848165 7.787935 38 H 6.965595 5.254138 7.809381 6.323621 7.537073 39 H 8.870157 7.072741 9.756062 8.149010 9.442416 40 H 11.179349 10.263175 12.416468 11.595524 12.615825 41 H 11.280765 9.549392 12.217303 10.632503 11.929673 42 H 9.188342 8.482220 10.289095 9.661910 10.512507 43 H 2.932051 4.329676 4.271318 5.333232 5.317429 44 H 9.627906 8.110057 10.316003 8.910184 9.992701 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969284 2.632000 1.779506 0.000000 35 H 8.310312 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730626 4.559517 1.776004 37 H 9.102764 2.483431 4.864426 4.903143 1.774367 38 H 8.700177 4.050710 2.602133 3.472969 3.491864 39 H 10.592181 4.314121 4.552820 4.598602 3.559430 40 H 13.975276 4.506074 6.160859 4.660338 6.484496 41 H 13.077553 5.801477 6.627302 6.136240 5.586590 42 H 11.776150 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722176 5.433222 5.936489 44 H 10.955827 7.016598 4.777118 5.203772 7.172628 45 H 4.590951 6.867871 5.948284 7.113287 6.724863 46 H 4.608234 5.582589 4.415856 5.965820 3.871699 47 H 2.679506 8.980834 7.715772 9.136439 8.224861 48 H 2.681522 8.061401 6.627404 8.296547 6.131080 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164187 4.713444 2.454634 0.000000 40 H 4.993427 6.183438 6.090259 4.956631 0.000000 41 H 4.535133 6.302392 4.815641 2.503486 4.302640 42 H 6.467758 7.226498 4.536983 5.388228 4.703641 43 H 6.827654 5.588287 6.718537 8.400804 9.375079 44 H 7.335239 8.394378 3.709959 4.758054 7.205004 45 H 8.026154 6.748371 7.500520 9.376270 11.218925 46 H 5.569761 4.982422 4.337217 6.054034 9.507591 47 H 9.765323 8.558180 8.841845 10.813939 13.319402 48 H 7.888276 7.263611 6.398462 8.119455 11.935399 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531268 7.666840 0.000000 44 H 5.920343 4.170250 9.359239 0.000000 45 H 11.718161 9.246030 2.271326 10.118294 0.000000 46 H 8.531356 7.926994 4.798473 7.359540 4.300287 47 H 13.268180 11.104829 4.721839 11.245051 2.456556 48 H 10.575611 10.055088 6.354237 8.860013 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565841299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000001 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1648 828. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2986 284. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000324 -0.000001186 -0.000000728 2 9 0.000000200 -0.000000827 -0.000000278 3 9 0.000000022 -0.000000099 -0.000000126 4 8 0.000000043 0.000000443 0.000000113 5 7 -0.000000212 -0.000000311 0.000000693 6 7 0.000000051 -0.000000214 -0.000000469 7 7 -0.000000153 -0.000000036 0.000000945 8 7 -0.000000355 -0.000000472 0.000001422 9 7 -0.000000140 0.000001203 0.000000120 10 6 -0.000000045 -0.000000069 -0.000000016 11 6 0.000000134 -0.000000102 -0.000000438 12 6 -0.000000023 -0.000000449 0.000000311 13 6 -0.000000024 -0.000000095 0.000000040 14 6 0.000000146 0.000000246 -0.000000771 15 6 0.000000079 0.000000226 -0.000000276 16 6 0.000000065 -0.000000488 -0.000000123 17 6 -0.000000044 0.000000311 0.000000042 18 6 0.000000084 -0.000000256 -0.000000366 19 6 0.000000063 -0.000000468 -0.000000235 20 6 -0.000000115 0.000000285 0.000000032 21 6 -0.000000121 -0.000000732 0.000001036 22 6 0.000000070 -0.000000314 -0.000000349 23 6 0.000000101 -0.000000070 -0.000000038 24 6 0.000000070 0.000000080 -0.000000279 25 6 -0.000000256 -0.000000194 0.000001381 26 6 0.000000250 0.000000035 -0.000000314 27 6 -0.000000026 0.000000597 -0.000000241 28 6 0.000000025 0.000000316 -0.000000398 29 6 0.000000132 0.000000864 0.000000069 30 6 0.000000023 0.000000688 -0.000000042 31 6 -0.000000335 0.000000885 0.000000126 32 1 0.000000159 -0.000000478 -0.000000583 33 1 -0.000000098 -0.000000390 0.000000367 34 1 -0.000000011 -0.000000770 0.000000235 35 1 0.000000103 0.000000551 -0.000000655 36 1 0.000000161 0.000000314 -0.000000807 37 1 0.000000238 0.000000162 -0.000001101 38 1 -0.000000086 0.000000380 0.000000458 39 1 -0.000000101 0.000000583 0.000000134 40 1 0.000000146 -0.000000783 -0.000000266 41 1 -0.000000077 0.000000610 0.000000072 42 1 -0.000000141 -0.000000991 0.000000910 43 1 0.000000212 -0.000000788 -0.000000520 44 1 -0.000000403 0.000000159 0.000001601 45 1 0.000000118 -0.000000332 -0.000000428 46 1 -0.000000069 0.000000675 -0.000000090 47 1 -0.000000022 0.000000143 -0.000000280 48 1 -0.000000162 0.000001157 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001601 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000057 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 3.18D-12 DEPred=-9.20D-12 R=-3.46D-01 Trust test=-3.46D-01 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-6.24126794D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 -0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 -0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00001 0.00001 0.00625 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 -0.00001 -0.00001 -0.00390 D4 3.13391 -0.00000 0.00000 0.00000 0.00000 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.469286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801163 2.573658 2 9 0 -3.571804 -1.088440 1.762072 3 9 0 -7.055758 -1.114348 -1.388144 4 8 0 -0.881493 0.248949 -1.298831 5 7 0 -2.097698 2.061157 0.693436 6 7 0 1.545451 -1.031312 0.247028 7 7 0 -1.780923 2.763225 -0.430084 8 7 0 -3.429272 3.811260 0.714039 9 7 0 8.644195 1.043166 -1.642078 10 6 0 -1.567085 -0.226783 -0.158142 11 6 0 -0.895875 -1.588489 0.252267 12 6 0 -1.417775 0.807712 0.993753 13 6 0 -3.056457 -0.467851 -0.479200 14 6 0 -0.813845 -2.555111 -0.943465 15 6 0 0.473757 -1.417740 0.869458 16 6 0 -3.985247 -0.883655 0.479316 17 6 0 -3.549061 -0.283552 -1.777165 18 6 0 2.657255 -1.002423 1.071293 19 6 0 -5.327663 -1.107732 0.209040 20 6 0 -4.888882 -0.495661 -2.100923 21 6 0 -3.082339 2.703238 1.354407 22 6 0 2.414600 -1.387449 2.368532 23 6 0 -5.757332 -0.904312 -1.097018 24 6 0 3.950186 -0.573005 0.507601 25 6 0 -2.610172 3.797929 -0.369590 26 6 0 5.138484 -0.616772 1.258717 27 6 0 4.007950 -0.103773 -0.816672 28 6 0 6.344632 -0.202487 0.711611 29 6 0 5.210089 0.312368 -1.373809 30 6 0 6.390331 0.267275 -0.612927 31 6 0 7.633472 0.695263 -1.181393 32 1 0 -1.542248 -2.027670 1.017390 33 1 0 -0.355615 1.018408 1.134294 34 1 0 -1.835898 0.425650 1.924258 35 1 0 -0.157221 -2.147927 -1.712965 36 1 0 -1.803880 -2.721135 -1.375120 37 1 0 -0.415028 -3.519409 -0.617086 38 1 0 -1.049490 1.210166 -1.366276 39 1 0 -2.849507 0.027243 -2.543516 40 1 0 -6.008118 -1.427827 0.988359 41 1 0 -5.258942 -0.349799 -3.109116 42 1 0 -3.501925 2.336894 2.280678 43 1 0 3.102666 -1.446927 3.198614 44 1 0 -2.616102 4.564916 -1.131392 45 1 0 5.127364 -0.983282 2.279637 46 1 0 3.094403 -0.070059 -1.398076 47 1 0 7.254704 -0.241862 1.300155 48 1 0 5.242822 0.673952 -2.395847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456570 0.000000 3 F 8.782199 4.697070 0.000000 4 O 4.676226 4.288999 6.323614 0.000000 5 N 5.154893 3.637985 6.244931 2.955060 0.000000 6 N 2.575968 5.337127 8.755654 3.149414 4.799497 7 N 6.022564 4.779972 6.616444 2.808074 1.362184 8 N 7.241521 5.012559 6.467780 4.820050 2.199176 9 N 9.388879 12.859340 15.849538 9.564901 11.039891 10 C 3.913959 2.906643 5.694401 1.413340 2.498280 11 C 2.854686 3.112902 6.392176 2.404640 3.867677 12 C 3.742967 2.970783 6.415185 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432296 2.947910 14 C 3.923026 4.132480 6.421449 2.827298 5.063364 15 C 1.768805 4.155931 7.866537 3.052218 4.329675 16 C 5.260095 1.363207 3.601203 3.752051 3.504369 17 C 6.303255 3.629678 3.624705 2.761933 3.702430 18 C 2.554503 6.267835 10.020178 4.439162 5.669027 19 C 6.559976 2.344210 2.353157 4.886992 4.550734 20 C 7.441398 4.124174 2.363510 4.154150 4.704941 21 C 6.039665 3.844814 6.154966 4.231659 1.348581 22 C 1.725638 6.024470 10.191902 5.195343 5.921120 23 C 7.526502 3.603447 1.347137 5.014433 5.039113 24 C 4.000754 7.643278 11.181131 5.223402 6.599260 25 C 7.163521 5.417132 6.703070 4.055500 2.099770 26 C 4.730119 8.737561 12.488114 6.597777 7.736483 27 C 4.997737 8.066732 11.124453 4.925804 6.651788 28 C 6.107512 10.011199 13.594518 7.514158 8.740558 29 C 6.318624 9.429616 12.348551 6.092374 7.793299 30 C 6.798877 10.330669 13.539097 7.304124 8.773324 31 C 8.227312 11.721937 14.801720 8.527463 10.003815 32 H 2.781432 2.357076 6.084369 3.314283 4.139080 33 H 3.353853 3.895739 7.470157 2.605516 2.077626 34 H 3.475211 2.309143 6.371070 3.366069 2.063575 35 H 4.395665 4.985757 6.983094 2.537930 5.222317 36 H 4.792826 3.953887 5.492191 3.110951 5.218771 37 H 3.807221 4.640608 7.104797 3.857835 5.974242 38 H 5.275999 4.629494 6.440426 0.978115 2.462791 39 H 6.519097 4.506057 4.508953 2.339117 3.896137 40 H 6.953440 2.578651 2.616024 5.858763 5.248941 41 H 8.398246 5.207735 2.602850 4.774693 5.501417 42 H 5.941745 3.465075 6.164499 4.902964 2.137105 43 H 2.458085 6.836719 11.150898 6.243119 6.754728 44 H 8.099245 6.422300 7.213217 4.654511 3.141266 45 H 4.460954 8.715186 12.723924 7.101422 7.999135 46 H 4.925316 7.447279 10.203745 3.989909 5.989526 47 H 6.807331 10.869376 14.586894 8.555310 9.650876 48 H 7.140771 9.904138 12.468703 6.236290 8.084011 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633108 10.635348 12.608816 0.000000 10 C 3.240264 3.009954 4.531471 10.396398 0.000000 11 C 2.504106 4.492920 5.982359 10.076065 1.572642 12 C 3.566555 2.446062 3.625694 10.404147 1.555421 13 C 4.692809 3.474082 4.457981 11.854987 1.542537 14 C 3.050494 5.429871 7.079439 10.143479 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733542 12.950512 2.585602 17 C 5.532680 3.771444 4.794573 12.265966 2.559821 18 C 1.384325 6.010961 7.768203 6.884059 4.467457 19 C 6.873644 5.288871 5.296734 14.257133 3.879799 20 C 6.870258 4.803275 5.348274 13.628012 3.857593 21 C 6.048934 2.209455 1.325951 12.216643 3.628887 22 C 2.320137 6.531674 7.994671 7.797483 4.856444 23 C 7.426522 5.450454 5.562050 14.542824 4.347263 24 C 2.461847 6.697409 8.586081 5.409885 5.568066 25 C 6.400858 1.327376 1.358438 11.656274 4.163057 26 C 3.755695 7.883821 9.659741 4.843554 6.864710 27 C 2.838254 6.471489 8.542999 4.846807 5.615141 28 C 4.892334 8.724882 10.565954 3.518450 7.959418 29 C 4.226364 7.468036 9.551959 3.521238 6.906419 30 C 5.089077 8.545910 10.523558 2.596356 7.985699 31 C 6.487330 9.668080 11.648451 1.163970 9.303089 32 H 3.334677 5.010471 6.143776 10.966605 2.150741 33 H 2.933027 2.742840 4.174207 9.418357 2.165306 34 H 4.045907 3.318163 3.932661 11.087490 2.198709 35 H 2.826215 5.329315 7.218626 9.362319 2.845344 36 H 4.087161 5.565234 7.048310 11.108712 2.785480 37 H 3.283413 6.432117 8.037181 10.194960 3.518417 38 H 3.789550 1.955362 4.093502 9.699046 1.947386 39 H 5.312563 3.618571 5.026586 11.573672 2.720136 40 H 7.600211 6.119320 5.845830 15.090238 4.741281 41 H 7.617607 5.381891 5.939581 14.049547 4.727916 42 H 6.399730 3.239110 2.152531 12.829262 4.032850 43 H 3.362963 7.398802 8.745734 7.767973 5.879043 44 H 7.108891 2.106050 2.152872 11.809226 5.000803 45 H 4.118726 8.312841 9.932510 5.643974 7.164545 46 H 2.455529 5.721303 7.879340 5.665597 4.826124 47 H 5.858999 9.678162 11.441970 3.498388 8.941522 48 H 4.854201 7.586981 9.732384 3.503401 7.224506 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176879 3.117255 1.397962 3.856924 4.507790 17 C 3.586203 3.662133 1.400478 3.651909 4.947126 18 C 3.693103 4.459649 5.944434 4.303327 2.231791 19 C 4.457998 4.424017 2.457947 4.878292 5.847113 20 C 4.761920 4.829532 2.447150 4.710305 6.199298 21 C 4.941079 2.548306 3.663139 6.170618 5.464747 22 C 3.934239 4.625565 6.236000 4.770284 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554167 24 C 4.957893 5.563967 7.076572 5.360067 3.595841 25 C 5.686741 3.495985 4.290462 6.627009 6.184583 26 C 6.194406 6.714454 8.378520 6.636037 4.748974 27 C 5.233977 5.791971 7.081827 5.410623 4.130383 28 C 7.386267 7.832948 9.479922 7.714785 5.997411 29 C 6.598498 7.055444 8.351338 6.685463 5.518910 30 C 7.568435 7.989994 9.476291 7.744370 6.327921 31 C 8.945428 9.309618 10.775922 9.054210 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111438 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236626 2.422258 2.762346 3.796262 3.771562 39 H 3.774079 3.895030 2.132920 3.656861 4.977997 40 H 5.167463 5.105773 3.433306 5.655368 6.482973 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511733 7.240145 5.807233 3.512404 44 H 6.537437 4.479822 5.093918 7.346988 7.024443 45 H 6.384036 6.906519 8.651692 6.939524 4.881948 46 H 4.577290 5.181803 6.231826 4.653661 3.718299 47 H 8.327269 8.741131 10.466002 8.688293 6.895610 48 H 7.057957 7.474679 8.593910 7.015660 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866501 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800898 4.352642 6.837764 4.569118 5.043398 22 C 6.691860 7.346471 1.374757 8.042655 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844911 1.474388 9.298040 9.216263 25 C 4.952645 4.418288 7.270853 5.637826 5.159937 26 C 9.160850 9.208749 2.518006 10.530105 10.575913 27 C 8.135047 7.619926 2.489249 9.445300 8.997583 28 C 10.354920 10.202242 3.790254 11.718128 11.583961 29 C 9.456149 8.788659 3.771493 10.750178 10.157304 30 C 10.496201 10.022493 4.287725 11.826989 11.402493 31 C 11.842533 11.241089 5.720094 13.159603 12.612422 32 H 2.750735 3.857303 4.323177 3.978579 4.823991 33 H 4.149827 4.513290 3.628376 5.486149 5.771442 34 H 2.902040 4.139858 4.791175 4.181586 5.135329 35 H 4.588928 3.870993 4.121352 5.613340 5.026839 36 H 3.402004 3.024749 5.370347 4.186847 3.872566 37 H 4.571189 4.651743 4.315642 5.534678 5.600018 38 H 4.050798 2.940727 4.957544 5.114395 4.265030 39 H 3.355168 1.083172 6.667194 3.873757 2.151364 40 H 2.155750 3.873558 8.676205 1.082967 3.415448 41 H 3.845016 2.168451 8.975963 3.404313 1.083824 42 H 3.721617 4.830636 7.109792 4.414799 5.398652 43 H 7.612514 8.387925 2.218439 8.951149 9.636122 44 H 5.844301 4.979465 7.978431 6.428706 5.631603 45 H 9.289282 9.603521 2.749891 10.658821 10.943138 46 H 7.369395 6.657695 2.675478 8.636596 8.025458 47 H 11.288143 11.233564 4.665551 12.659235 12.613422 48 H 9.790300 8.865483 4.638583 11.031546 10.203255 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116590 8.889541 0.000000 24 C 7.804310 2.546450 9.844819 0.000000 25 C 2.096058 7.722292 5.704808 7.931760 0.000000 26 C 8.866429 3.040588 11.151277 1.406466 9.065465 27 C 7.928751 3.785778 9.802050 1.406135 7.695629 28 C 9.885556 4.426587 12.256477 2.431518 9.867160 29 C 9.051176 4.970840 11.038172 2.431243 8.620561 30 C 9.976763 5.237713 12.213626 2.813532 9.671286 31 C 11.193340 6.646524 13.486267 4.245916 10.733956 32 H 4.986678 4.229907 4.847638 5.704626 6.082909 33 H 3.212807 3.871122 6.152572 4.633062 3.882066 34 H 2.658148 4.642353 5.125871 6.040115 4.151326 35 H 6.441963 4.883769 5.769507 4.927685 6.570755 36 H 6.205530 5.795621 4.359813 6.424046 6.645254 37 H 7.051431 4.633137 5.967352 5.385286 7.643517 38 H 3.709967 5.718069 5.167909 5.629198 3.182079 39 H 4.733811 7.337601 3.378697 7.476993 4.359049 40 H 5.075419 8.535145 2.164662 10.006481 6.379544 41 H 5.829381 9.484967 2.145790 9.896388 5.632463 42 H 1.080850 6.991689 5.196259 8.194221 3.154959 43 H 7.673282 1.079819 9.861362 2.953571 8.536810 44 H 3.140449 8.543306 6.307214 8.497097 1.081039 45 H 9.046862 2.744147 11.396694 2.166607 9.473534 46 H 7.308864 4.047837 8.896057 2.148702 6.968594 47 H 10.748535 5.087278 13.247579 3.414328 10.789983 48 H 9.353648 5.911643 11.188443 3.414062 8.691057 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404971 0.000000 31 C 3.728343 3.730401 2.459782 2.460979 1.432386 32 H 6.832354 6.153849 8.101091 7.535759 8.417274 33 H 5.733623 4.909813 6.823677 6.145416 7.008907 34 H 7.083191 6.476384 8.293741 7.780489 8.610066 35 H 6.262573 4.725521 7.206761 5.914059 7.064964 36 H 7.717633 6.398422 8.780449 7.641852 8.755376 37 H 6.541058 5.591881 7.645941 6.848144 7.787933 38 H 6.965581 5.254160 7.809369 6.323641 7.537076 39 H 8.870160 7.072755 9.756066 8.149024 9.442425 40 H 11.179341 10.263181 12.416461 11.595529 12.615824 41 H 11.280768 9.549404 12.217308 10.632515 11.929682 42 H 9.188320 8.482255 10.289077 9.661944 10.512516 43 H 2.932049 4.329680 4.271318 5.333236 5.317431 44 H 9.627883 8.110102 10.315985 8.910230 9.992715 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878329 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411513 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820532 0.000000 33 H 8.324203 3.271140 0.000000 34 H 9.969290 2.632000 1.779506 0.000000 35 H 8.310307 3.063919 4.262853 4.761370 0.000000 36 H 10.038572 2.504685 4.730625 4.559515 1.776004 37 H 9.102761 2.483430 4.864427 4.903142 1.774367 38 H 8.700181 4.050710 2.602131 3.472969 3.491865 39 H 10.592190 4.314122 4.552822 4.598601 3.559436 40 H 13.975276 4.506069 6.160856 4.660333 6.484496 41 H 13.077562 5.801476 6.627303 6.136238 5.586597 42 H 11.776160 4.948298 3.598870 2.560377 6.873852 43 H 6.655948 5.164323 4.722182 5.433226 5.936487 44 H 10.955843 7.016596 4.777118 5.203771 7.172627 45 H 4.590950 6.867877 5.948246 7.113255 6.724887 46 H 4.608234 5.582584 4.415913 5.965861 3.871660 47 H 2.679506 8.980836 7.715747 9.136417 8.224877 48 H 2.681522 8.061397 6.627447 8.296580 6.131052 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830394 0.000000 39 H 3.164185 4.713445 2.454641 0.000000 40 H 4.993426 6.183433 6.090263 4.956631 0.000000 41 H 4.535134 6.302393 4.815649 2.503486 4.302640 42 H 6.467756 7.226497 4.536984 5.388226 4.703638 43 H 6.827653 5.588285 6.718539 8.400809 9.375073 44 H 7.335233 8.394376 3.709958 4.758050 7.205004 45 H 8.026177 6.748411 7.500495 9.376270 11.218912 46 H 5.569731 4.982376 4.337262 6.054054 9.507602 47 H 9.765338 8.558207 8.841825 10.813940 13.319391 48 H 7.888251 7.263576 6.398495 8.119472 11.935409 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531270 7.666846 0.000000 44 H 5.920339 4.170250 9.359248 0.000000 45 H 11.718162 9.245982 2.271319 10.118245 0.000000 46 H 8.531371 7.927055 4.798478 7.359618 4.300288 47 H 13.268182 11.104795 4.721837 11.245014 2.456555 48 H 10.575627 10.055141 6.354242 8.860087 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563391074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1453 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1351 330. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000121 -0.000000323 -0.000000458 2 9 0.000000075 -0.000000881 -0.000000118 3 9 0.000000083 -0.000000080 -0.000000104 4 8 -0.000000193 0.000000299 0.000000214 5 7 -0.000000017 -0.000000506 0.000000781 6 7 0.000000087 0.000000328 -0.000000307 7 7 -0.000000354 0.000000017 0.000001127 8 7 -0.000000230 -0.000000462 0.000001318 9 7 -0.000000074 0.000001217 0.000000080 10 6 0.000000039 -0.000000045 -0.000000012 11 6 0.000000136 -0.000000196 -0.000000481 12 6 -0.000000062 -0.000000408 0.000000363 13 6 0.000000061 -0.000000069 -0.000000074 14 6 0.000000155 0.000000264 -0.000000774 15 6 0.000000130 -0.000000794 -0.000000546 16 6 0.000000097 -0.000000416 -0.000000255 17 6 -0.000000015 0.000000291 0.000000097 18 6 0.000000196 -0.000000039 -0.000000309 19 6 0.000000096 -0.000000492 -0.000000122 20 6 0.000000047 0.000000329 0.000000004 21 6 -0.000000201 -0.000000652 0.000000971 22 6 0.000000236 -0.000000885 -0.000000665 23 6 -0.000000068 -0.000000111 -0.000000136 24 6 0.000000008 0.000000202 -0.000000306 25 6 -0.000000352 0.000000043 0.000001267 26 6 -0.000000104 -0.000000078 -0.000000315 27 6 -0.000000027 0.000000557 -0.000000003 28 6 0.000000063 0.000000208 -0.000000071 29 6 -0.000000292 0.000000829 -0.000000114 30 6 -0.000000060 0.000000706 -0.000000117 31 6 0.000000040 0.000001028 -0.000000021 32 1 0.000000205 -0.000000434 -0.000000597 33 1 -0.000000030 -0.000000412 0.000000380 34 1 0.000000062 -0.000000757 0.000000211 35 1 0.000000112 0.000000534 -0.000000676 36 1 0.000000168 0.000000301 -0.000000799 37 1 0.000000260 0.000000164 -0.000001111 38 1 -0.000000190 0.000000311 0.000000451 39 1 -0.000000081 0.000000636 0.000000113 40 1 0.000000112 -0.000000788 -0.000000250 41 1 -0.000000071 0.000000606 0.000000082 42 1 -0.000000105 -0.000001051 0.000000905 43 1 0.000000189 -0.000000823 -0.000000554 44 1 -0.000000388 0.000000167 0.000001613 45 1 0.000000146 -0.000000371 -0.000000455 46 1 -0.000000014 0.000000706 -0.000000067 47 1 0.000000111 0.000000124 -0.000000246 48 1 -0.000000107 0.000001206 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001613 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000060 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -4.55D-13 DEPred=-1.47D-11 R= 3.10D-02 Trust test= 3.10D-02 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-6.78815571D-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= 1.53843714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -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 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.526146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801142 2.573670 2 9 0 -3.571812 -1.088432 1.762075 3 9 0 -7.055755 -1.114352 -1.388151 4 8 0 -0.881493 0.248940 -1.298830 5 7 0 -2.097696 2.061158 0.693430 6 7 0 1.545450 -1.031313 0.247032 7 7 0 -1.780920 2.763221 -0.430093 8 7 0 -3.429267 3.811263 0.714025 9 7 0 8.644189 1.043175 -1.642081 10 6 0 -1.567085 -0.226787 -0.158139 11 6 0 -0.895876 -1.588492 0.252276 12 6 0 -1.417774 0.807713 0.993751 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813846 -2.555119 -0.943452 15 6 0 0.473756 -1.417740 0.869465 16 6 0 -3.985250 -0.883652 0.479317 17 6 0 -3.549056 -0.283562 -1.777166 18 6 0 2.657254 -1.002419 1.071296 19 6 0 -5.327666 -1.107730 0.209038 20 6 0 -4.888877 -0.495671 -2.100927 21 6 0 -3.082337 2.703243 1.354398 22 6 0 2.414601 -1.387438 2.368537 23 6 0 -5.757330 -0.904316 -1.097023 24 6 0 3.950184 -0.573003 0.507602 25 6 0 -2.610167 3.797927 -0.369603 26 6 0 5.138492 -0.616818 1.258700 27 6 0 4.007938 -0.103725 -0.816656 28 6 0 6.344639 -0.202531 0.711594 29 6 0 5.210076 0.312417 -1.373793 30 6 0 6.390327 0.267280 -0.612928 31 6 0 7.633468 0.695271 -1.181395 32 1 0 -1.542248 -2.027669 1.017401 33 1 0 -0.355615 1.018408 1.134292 34 1 0 -1.835897 0.425656 1.924258 35 1 0 -0.157224 -2.147937 -1.712955 36 1 0 -1.803881 -2.721147 -1.375105 37 1 0 -0.415026 -3.519415 -0.617070 38 1 0 -1.049492 1.210156 -1.366280 39 1 0 -2.849500 0.027230 -2.543516 40 1 0 -6.008123 -1.427820 0.988356 41 1 0 -5.258934 -0.349813 -3.109122 42 1 0 -3.501923 2.336902 2.280669 43 1 0 3.102667 -1.446906 3.198621 44 1 0 -2.616095 4.564912 -1.131408 45 1 0 5.127380 -0.983369 2.279605 46 1 0 3.094384 -0.069978 -1.398046 47 1 0 7.254718 -0.241942 1.300124 48 1 0 5.242801 0.674038 -2.395818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676221 4.289000 6.323611 0.000000 5 N 5.154883 3.637985 6.244934 2.955060 0.000000 6 N 2.575969 5.337132 8.755652 3.149410 4.799495 7 N 6.022553 4.779972 6.616444 2.808075 1.362184 8 N 7.241510 5.012558 6.467785 4.820051 2.199176 9 N 9.388878 12.859343 15.849532 9.564897 11.039882 10 C 3.913954 2.906645 5.694401 1.413339 2.498281 11 C 2.854686 3.112907 6.392177 2.404639 3.867677 12 C 3.742957 2.970786 6.415187 2.419867 1.457261 13 C 5.059761 2.382019 4.151933 2.432294 2.947911 14 C 3.923031 4.132484 6.421448 2.827298 5.063365 15 C 1.768805 4.155937 7.866538 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504370 17 C 6.303252 3.629678 3.624705 2.761930 3.702431 18 C 2.554503 6.267841 10.020177 4.439158 5.669024 19 C 6.559980 2.344210 2.353157 4.886990 4.550735 20 C 7.441397 4.124174 2.363510 4.154146 4.704943 21 C 6.039654 3.844813 6.154971 4.231659 1.348581 22 C 1.725638 6.024478 10.191905 5.195339 5.921116 23 C 7.526505 3.603447 1.347137 5.014430 5.039115 24 C 4.000754 7.643284 11.181128 5.223398 6.599256 25 C 7.163510 5.417132 6.703073 4.055501 2.099770 26 C 4.730118 8.737574 12.488115 6.597781 7.736504 27 C 4.997735 8.066728 11.124445 4.925789 6.651754 28 C 6.107512 10.011210 13.594518 7.514161 8.740574 29 C 6.318623 9.429613 12.348542 6.092360 7.793268 30 C 6.798876 10.330673 13.539091 7.304119 8.773317 31 C 8.227312 11.721941 14.801714 8.527459 10.003807 32 H 2.781434 2.357082 6.084372 3.314283 4.139080 33 H 3.353840 3.895743 7.470159 2.605516 2.077626 34 H 3.475201 2.309148 6.371075 3.366068 2.063576 35 H 4.395670 4.985759 6.983089 2.537929 5.222317 36 H 4.792830 3.953889 5.492189 3.110954 5.218774 37 H 3.807228 4.640615 7.104800 3.857835 5.974243 38 H 5.275994 4.629494 6.440420 0.978115 2.462791 39 H 6.519093 4.506057 4.508953 2.339113 3.896138 40 H 6.953446 2.578651 2.616024 5.858761 5.248942 41 H 8.398245 5.207735 2.602850 4.774689 5.501419 42 H 5.941734 3.465074 6.164505 4.902964 2.137105 43 H 2.458085 6.836726 11.150901 6.243115 6.754721 44 H 8.099233 6.422300 7.213219 4.654513 3.141266 45 H 4.460954 8.715205 12.723929 7.101432 7.999176 46 H 4.925315 7.447267 10.203732 3.989881 5.989466 47 H 6.807331 10.869392 14.586897 8.555317 9.650906 48 H 7.140769 9.904129 12.468690 6.236270 8.083962 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958192 2.263724 0.000000 9 N 7.633109 10.635336 12.608803 0.000000 10 C 3.240262 3.009956 4.531472 10.396394 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404142 1.555421 13 C 4.692807 3.474083 4.457984 11.854983 1.542536 14 C 3.050494 5.429872 7.079441 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576698 16 C 5.537544 4.357268 4.733544 12.950511 2.585603 17 C 5.532676 3.771445 4.794577 12.265958 2.559820 18 C 1.384325 6.010957 7.768199 6.884059 4.467455 19 C 6.873645 5.288871 5.296737 14.257130 3.879800 20 C 6.870253 4.803275 5.348279 13.628003 3.857593 21 C 6.048931 2.209455 1.325951 12.216633 3.628888 22 C 2.320137 6.531669 7.994667 7.797481 4.856442 23 C 7.426520 5.450455 5.562055 14.542818 4.347263 24 C 2.461847 6.697404 8.586076 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656260 4.163059 26 C 3.755693 7.883841 9.659765 4.843555 6.864716 27 C 2.838256 6.471451 8.542958 4.846807 5.615128 28 C 4.892332 8.724898 10.565973 3.518451 7.959422 29 C 4.226366 7.468000 9.551919 3.521239 6.906408 30 C 5.089077 8.545901 10.523547 2.596356 7.985696 31 C 6.487330 9.668070 11.648439 1.163970 9.303086 32 H 3.334677 5.010472 6.143778 10.966606 2.150741 33 H 2.933024 2.742839 4.174207 9.418351 2.165306 34 H 4.045906 3.318163 3.932662 11.087485 2.198709 35 H 2.826216 5.329315 7.218627 9.362323 2.845344 36 H 4.087161 5.565238 7.048314 11.108716 2.785482 37 H 3.283412 6.432118 8.037183 10.194963 3.518417 38 H 3.789549 1.955363 4.093502 9.699042 1.947386 39 H 5.312557 3.618573 5.026590 11.573661 2.720135 40 H 7.600214 6.119320 5.845832 15.090238 4.741282 41 H 7.617601 5.381892 5.939587 14.049536 4.727915 42 H 6.399728 3.239110 2.152532 12.829253 4.032850 43 H 3.362963 7.398794 8.745726 7.767971 5.879040 44 H 7.108887 2.106050 2.152872 11.809209 5.000805 45 H 4.118722 8.312882 9.932560 5.643975 7.164557 46 H 2.455533 5.721236 7.879270 5.665598 4.826101 47 H 5.858998 9.678193 11.442007 3.498389 8.941531 48 H 4.854203 7.586924 9.732321 3.503402 7.224489 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176882 3.117257 1.397962 3.856926 4.507793 17 C 3.586202 3.662134 1.400478 3.651908 4.947124 18 C 3.693102 4.459647 5.944432 4.303327 2.231790 19 C 4.458000 4.424020 2.457947 4.878292 5.847116 20 C 4.761920 4.829533 2.447150 4.710303 6.199296 21 C 4.941080 2.548306 3.663141 6.170619 5.464747 22 C 3.934239 4.625562 6.236000 4.770285 2.452552 23 C 5.091409 5.112154 2.804804 5.214094 6.554168 24 C 4.957893 5.563964 7.076570 5.360067 3.595841 25 C 5.686743 3.495986 4.290464 6.627011 6.184583 26 C 6.194404 6.714471 8.378524 6.636024 4.748973 27 C 5.233978 5.791946 7.081817 5.410638 4.130384 28 C 7.386265 7.832960 9.479925 7.714775 5.997410 29 C 6.598500 7.055422 8.351328 6.685476 5.518911 30 C 7.568435 7.989989 9.476287 7.744371 6.327921 31 C 8.945428 9.309613 10.775918 9.054212 7.741596 32 H 1.093659 2.838212 2.639253 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587046 34 H 2.781359 1.089329 2.839847 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267718 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796262 3.771562 39 H 3.774077 3.895029 2.132920 3.656859 4.977993 40 H 5.167466 5.105776 3.433306 5.655370 6.482978 41 H 5.645316 5.738287 3.432396 5.414084 7.059275 42 H 5.129774 2.887603 3.960046 6.446129 5.647553 43 H 4.968837 5.511728 7.240144 5.807234 3.512404 44 H 6.537439 4.479823 5.093921 7.346990 7.024443 45 H 6.384030 6.906550 8.651700 6.939500 4.881945 46 H 4.577294 5.181757 6.231807 4.653692 3.718301 47 H 8.327266 8.741154 10.466009 8.688276 6.895608 48 H 7.057960 7.474645 8.593894 7.015682 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866497 0.000000 19 C 1.387567 2.790647 8.032031 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800899 4.352645 6.837761 4.569121 5.043402 22 C 6.691864 7.346469 1.374756 8.042659 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844906 1.474387 9.298041 9.216257 25 C 4.952646 4.418291 7.270849 5.637828 5.159940 26 C 9.160857 9.208748 2.518006 10.530111 10.575911 27 C 8.135040 7.619913 2.489249 9.445293 8.997571 28 C 10.354926 10.202240 3.790253 11.718133 11.583958 29 C 9.456141 8.788646 3.771493 10.750170 10.157291 30 C 10.496201 10.022485 4.287724 11.826987 11.402485 31 C 11.842532 11.241081 5.720094 13.159601 12.612414 32 H 2.750739 3.857304 4.323177 3.978583 4.823993 33 H 4.149829 4.513289 3.628373 5.486151 5.771442 34 H 2.902044 4.139860 4.791174 4.181591 5.135332 35 H 4.588927 3.870988 4.121353 5.613337 5.026833 36 H 3.402005 3.024750 5.370347 4.186846 3.872566 37 H 4.571193 4.651743 4.315640 5.534682 5.600018 38 H 4.050794 2.940721 4.957543 5.114390 4.265023 39 H 3.355168 1.083172 6.667187 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721618 4.830639 7.109789 4.414803 5.398656 43 H 7.612518 8.387922 2.218439 8.951153 9.636120 44 H 5.844302 4.979469 7.978426 6.428707 5.631607 45 H 9.289295 9.603523 2.749890 10.658831 10.943139 46 H 7.369381 6.657676 2.675478 8.636583 8.025441 47 H 11.288153 11.233565 4.665551 12.659243 12.613422 48 H 9.790287 8.865466 4.638582 11.031534 10.203239 21 22 23 24 25 21 C 0.000000 22 C 6.926649 0.000000 23 C 5.116594 8.889543 0.000000 24 C 7.804307 2.546449 9.844817 0.000000 25 C 2.096058 7.722288 5.704811 7.931755 0.000000 26 C 8.866453 3.040589 11.151279 1.406465 9.065488 27 C 7.928716 3.785776 9.802041 1.406135 7.695587 28 C 9.885575 4.426587 12.256478 2.431518 9.867178 29 C 9.051142 4.970838 11.038162 2.431243 8.620521 30 C 9.976755 5.237712 12.213621 2.813532 9.671275 31 C 11.193331 6.646523 13.486262 4.245917 10.733943 32 H 4.986679 4.229908 4.847641 5.704626 6.082911 33 H 3.212807 3.871118 6.152574 4.633059 3.882066 34 H 2.658149 4.642352 5.125875 6.040114 4.151326 35 H 6.441963 4.883771 5.769502 4.927686 6.570756 36 H 6.205533 5.795621 4.359813 6.424046 6.645259 37 H 7.051433 4.633137 5.967354 5.385284 7.643519 38 H 3.709967 5.718068 5.167903 5.629196 3.182080 39 H 4.733814 7.337596 3.378697 7.476985 4.359052 40 H 5.075421 8.535152 2.164661 10.006484 6.379545 41 H 5.829386 9.484964 2.145790 9.896381 5.632467 42 H 1.080850 6.991687 5.196264 8.194218 3.154959 43 H 7.673276 1.079819 9.861364 2.953570 8.536801 44 H 3.140449 8.543301 6.307217 8.497090 1.081039 45 H 9.046909 2.744149 11.396700 2.166607 9.473581 46 H 7.308801 4.047834 8.896043 2.148702 6.968521 47 H 10.748570 5.087279 13.247583 3.414328 10.790018 48 H 9.353593 5.911640 11.188429 3.414062 8.690992 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733642 4.909783 6.823692 6.145390 7.008901 34 H 7.083207 6.476362 8.293754 7.780469 8.610062 35 H 6.262561 4.725540 7.206751 5.914075 7.064967 36 H 7.717621 6.398437 8.780440 7.641865 8.755378 37 H 6.541036 5.591903 7.645923 6.848163 7.787933 38 H 6.965594 5.254138 7.809380 6.323621 7.537072 39 H 8.870156 7.072740 9.756061 8.149009 9.442415 40 H 11.179349 10.263175 12.416468 11.595524 12.615825 41 H 11.280764 9.549391 12.217302 10.632501 11.929671 42 H 9.188343 8.482222 10.289096 9.661912 10.512509 43 H 2.932051 4.329676 4.271318 5.333232 5.317429 44 H 9.627905 8.110058 10.316003 8.910186 9.992702 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271139 0.000000 34 H 9.969285 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102763 2.483431 4.864426 4.903143 1.774367 38 H 8.700177 4.050710 2.602133 3.472970 3.491864 39 H 10.592180 4.314122 4.552820 4.598602 3.559429 40 H 13.975276 4.506074 6.160859 4.660339 6.484495 41 H 13.077551 5.801478 6.627302 6.136241 5.586589 42 H 11.776152 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722175 5.433222 5.936489 44 H 10.955828 7.016598 4.777118 5.203772 7.172628 45 H 4.590951 6.867871 5.948284 7.113287 6.724863 46 H 4.608234 5.582589 4.415859 5.965822 3.871697 47 H 2.679506 8.980834 7.715773 9.136439 8.224861 48 H 2.681522 8.061401 6.627407 8.296549 6.131078 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164188 4.713444 2.454634 0.000000 40 H 4.993425 6.183437 6.090259 4.956631 0.000000 41 H 4.535133 6.302392 4.815641 2.503486 4.302640 42 H 6.467758 7.226498 4.536983 5.388228 4.703642 43 H 6.827654 5.588287 6.718535 8.400804 9.375080 44 H 7.335239 8.394378 3.709959 4.758054 7.205004 45 H 8.026154 6.748371 7.500518 9.376269 11.218926 46 H 5.569760 4.982419 4.337218 6.054033 9.507591 47 H 9.765322 8.558180 8.841844 10.813938 13.319402 48 H 7.888274 7.263609 6.398463 8.119453 11.935399 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531267 7.666840 0.000000 44 H 5.920344 4.170250 9.359238 0.000000 45 H 11.718160 9.246030 2.271325 10.118292 0.000000 46 H 8.531354 7.926997 4.798473 7.359543 4.300287 47 H 13.268179 11.104829 4.721839 11.245050 2.456556 48 H 10.575609 10.055091 6.354237 8.860016 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566194988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000001 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3317 2889. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000282 -0.000001291 -0.000000660 2 9 0.000000191 -0.000000818 -0.000000327 3 9 0.000000079 -0.000000087 -0.000000118 4 8 0.000000087 0.000000367 0.000000035 5 7 -0.000000295 -0.000000266 0.000000766 6 7 0.000000088 -0.000000282 -0.000000415 7 7 -0.000000063 0.000000053 0.000000738 8 7 -0.000000292 -0.000000604 0.000001470 9 7 -0.000000330 0.000001137 0.000000206 10 6 0.000000048 -0.000000070 0.000000007 11 6 0.000000130 -0.000000149 -0.000000469 12 6 -0.000000027 -0.000000479 0.000000311 13 6 0.000000052 -0.000000075 0.000000082 14 6 0.000000179 0.000000225 -0.000000778 15 6 0.000000212 0.000000366 -0.000000334 16 6 -0.000000086 -0.000000575 0.000000137 17 6 -0.000000161 0.000000336 -0.000000181 18 6 -0.000000103 -0.000000265 -0.000000516 19 6 0.000000064 -0.000000451 -0.000000296 20 6 -0.000000171 0.000000267 0.000000065 21 6 -0.000000253 -0.000000621 0.000001082 22 6 0.000000093 -0.000000273 -0.000000281 23 6 0.000000109 -0.000000068 -0.000000035 24 6 0.000000103 0.000000048 -0.000000166 25 6 -0.000000276 -0.000000234 0.000001447 26 6 0.000000327 0.000000057 -0.000000313 27 6 -0.000000070 0.000000598 -0.000000299 28 6 -0.000000034 0.000000285 -0.000000340 29 6 0.000000148 0.000000881 0.000000028 30 6 -0.000000098 0.000000636 0.000000054 31 6 0.000000051 0.000001018 -0.000000059 32 1 0.000000116 -0.000000479 -0.000000553 33 1 -0.000000035 -0.000000385 0.000000367 34 1 -0.000000045 -0.000000805 0.000000270 35 1 0.000000108 0.000000565 -0.000000655 36 1 0.000000128 0.000000315 -0.000000811 37 1 0.000000228 0.000000179 -0.000001093 38 1 -0.000000115 0.000000453 0.000000487 39 1 -0.000000058 0.000000595 0.000000122 40 1 0.000000175 -0.000000777 -0.000000270 41 1 -0.000000059 0.000000614 0.000000077 42 1 -0.000000122 -0.000000982 0.000000881 43 1 0.000000224 -0.000000786 -0.000000493 44 1 -0.000000392 0.000000160 0.000001587 45 1 0.000000117 -0.000000325 -0.000000435 46 1 -0.000000098 0.000000673 -0.000000109 47 1 -0.000000006 0.000000151 -0.000000287 48 1 -0.000000152 0.000001169 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001587 RMS 0.000000477 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 0.000000070 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -6.37D-12 DEPred=-1.53D-11 R= 4.17D-01 Trust test= 4.17D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-8.87859999D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 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0.00000 -0.00000 -0.00000 -0.00825 D85 0.00109 0.00000 0.00000 0.00001 0.00001 0.00110 D86 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13631 D87 3.13824 0.00000 0.00000 0.00001 0.00001 3.13825 D88 0.00085 -0.00000 0.00000 -0.00001 -0.00001 0.00084 D89 -3.05552 -0.00000 0.00000 -0.00006 -0.00006 -3.05558 D90 0.08705 -0.00000 0.00000 -0.00006 -0.00006 0.08699 D91 0.09068 -0.00000 0.00000 -0.00006 -0.00006 0.09062 D92 -3.04993 -0.00000 0.00000 -0.00006 -0.00006 -3.04999 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01176 -0.00000 0.00000 -0.00001 -0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13735 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.197792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801165 2.573657 2 9 0 -3.571805 -1.088443 1.762071 3 9 0 -7.055758 -1.114346 -1.388145 4 8 0 -0.881494 0.248951 -1.298831 5 7 0 -2.097699 2.061156 0.693440 6 7 0 1.545452 -1.031312 0.247027 7 7 0 -1.780924 2.763226 -0.430080 8 7 0 -3.429274 3.811258 0.714044 9 7 0 8.644197 1.043162 -1.642080 10 6 0 -1.567085 -0.226782 -0.158142 11 6 0 -0.895875 -1.588489 0.252265 12 6 0 -1.417776 0.807711 0.993754 13 6 0 -3.056457 -0.467850 -0.479200 14 6 0 -0.813845 -2.555109 -0.943468 15 6 0 0.473757 -1.417741 0.869457 16 6 0 -3.985247 -0.883655 0.479315 17 6 0 -3.549061 -0.283549 -1.777165 18 6 0 2.657255 -1.002423 1.071292 19 6 0 -5.327664 -1.107733 0.209038 20 6 0 -4.888882 -0.495658 -2.100923 21 6 0 -3.082341 2.703236 1.354411 22 6 0 2.414600 -1.387450 2.368531 23 6 0 -5.757332 -0.904310 -1.097020 24 6 0 3.950186 -0.573005 0.507600 25 6 0 -2.610174 3.797930 -0.369584 26 6 0 5.138482 -0.616757 1.258722 27 6 0 4.007953 -0.103788 -0.816678 28 6 0 6.344630 -0.202474 0.711615 29 6 0 5.210093 0.312352 -1.373815 30 6 0 6.390332 0.267273 -0.612928 31 6 0 7.633474 0.695260 -1.181395 32 1 0 -1.542247 -2.027671 1.017388 33 1 0 -0.355616 1.018407 1.134297 34 1 0 -1.835899 0.425647 1.924259 35 1 0 -0.157221 -2.147924 -1.712967 36 1 0 -1.803879 -2.721133 -1.375123 37 1 0 -0.415027 -3.519408 -0.617091 38 1 0 -1.049490 1.210168 -1.366273 39 1 0 -2.849507 0.027247 -2.543515 40 1 0 -6.008119 -1.427829 0.988356 41 1 0 -5.258942 -0.349794 -3.109117 42 1 0 -3.501927 2.336889 2.280681 43 1 0 3.102666 -1.446929 3.198613 44 1 0 -2.616103 4.564918 -1.131385 45 1 0 5.127360 -0.983254 2.279646 46 1 0 3.094408 -0.070085 -1.398085 47 1 0 7.254700 -0.241837 1.300163 48 1 0 5.242828 0.673925 -2.395857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456570 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676226 4.288999 6.323614 0.000000 5 N 5.154893 3.637985 6.244931 2.955061 0.000000 6 N 2.575969 5.337128 8.755654 3.149414 4.799499 7 N 6.022563 4.779972 6.616444 2.808074 1.362184 8 N 7.241521 5.012559 6.467779 4.820050 2.199176 9 N 9.388880 12.859342 15.849539 9.564903 11.039895 10 C 3.913959 2.906643 5.694401 1.413340 2.498280 11 C 2.854686 3.112902 6.392176 2.404640 3.867677 12 C 3.742966 2.970783 6.415184 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432296 2.947910 14 C 3.923026 4.132480 6.421450 2.827298 5.063364 15 C 1.768805 4.155931 7.866537 3.052218 4.329675 16 C 5.260095 1.363207 3.601203 3.752051 3.504369 17 C 6.303255 3.629678 3.624704 2.761933 3.702430 18 C 2.554503 6.267835 10.020178 4.439162 5.669027 19 C 6.559977 2.344210 2.353157 4.886992 4.550733 20 C 7.441398 4.124174 2.363510 4.154150 4.704941 21 C 6.039665 3.844814 6.154964 4.231659 1.348581 22 C 1.725638 6.024470 10.191903 5.195342 5.921119 23 C 7.526503 3.603447 1.347137 5.014433 5.039112 24 C 4.000754 7.643279 11.181131 5.223402 6.599261 25 C 7.163521 5.417133 6.703069 4.055500 2.099770 26 C 4.730119 8.737559 12.488114 6.597775 7.736477 27 C 4.997737 8.066735 11.124455 4.925808 6.651798 28 C 6.107512 10.011198 13.594517 7.514156 8.740553 29 C 6.318624 9.429620 12.348553 6.092377 7.793309 30 C 6.798877 10.330670 13.539097 7.304125 8.773327 31 C 8.227313 11.721939 14.801721 8.527465 10.003819 32 H 2.781432 2.357075 6.084369 3.314283 4.139079 33 H 3.353852 3.895739 7.470157 2.605517 2.077627 34 H 3.475210 2.309143 6.371070 3.366069 2.063576 35 H 4.395665 4.985757 6.983094 2.537930 5.222318 36 H 4.792826 3.953887 5.492191 3.110951 5.218771 37 H 3.807221 4.640608 7.104798 3.857835 5.974242 38 H 5.275999 4.629495 6.440427 0.978115 2.462791 39 H 6.519098 4.506057 4.508953 2.339117 3.896136 40 H 6.953440 2.578651 2.616024 5.858763 5.248940 41 H 8.398247 5.207735 2.602850 4.774693 5.501416 42 H 5.941745 3.465075 6.164497 4.902964 2.137105 43 H 2.458085 6.836719 11.150899 6.243119 6.754728 44 H 8.099244 6.422300 7.213217 4.654511 3.141266 45 H 4.460955 8.715183 12.723923 7.101418 7.999122 46 H 4.925317 7.447284 10.203747 3.989916 5.989544 47 H 6.807332 10.869374 14.586894 8.555307 9.650868 48 H 7.140771 9.904143 12.468705 6.236296 8.084027 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958196 2.263725 0.000000 9 N 7.633108 10.635351 12.608821 0.000000 10 C 3.240265 3.009955 4.531471 10.396399 0.000000 11 C 2.504106 4.492920 5.982359 10.076065 1.572642 12 C 3.566556 2.446062 3.625694 10.404150 1.555421 13 C 4.692809 3.474083 4.457981 11.854988 1.542537 14 C 3.050494 5.429871 7.079439 10.143478 2.570061 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733542 12.950513 2.585603 17 C 5.532681 3.771444 4.794572 12.265967 2.559821 18 C 1.384325 6.010961 7.768203 6.884060 4.467457 19 C 6.873645 5.288871 5.296733 14.257134 3.879799 20 C 6.870258 4.803275 5.348273 13.628012 3.857594 21 C 6.048935 2.209456 1.325951 12.216648 3.628887 22 C 2.320137 6.531673 7.994671 7.797483 4.856443 23 C 7.426522 5.450454 5.562049 14.542825 4.347264 24 C 2.461847 6.697410 8.586083 5.409885 5.568067 25 C 6.400860 1.327376 1.358438 11.656279 4.163058 26 C 3.755696 7.883814 9.659733 4.843554 6.864708 27 C 2.838253 6.471500 8.543011 4.846807 5.615145 28 C 4.892334 8.724877 10.565948 3.518451 7.959417 29 C 4.226364 7.468047 9.551971 3.521238 6.906422 30 C 5.089077 8.545913 10.523561 2.596356 7.985700 31 C 6.487330 9.668083 11.648456 1.163970 9.303091 32 H 3.334677 5.010472 6.143776 10.966605 2.150741 33 H 2.933028 2.742840 4.174207 9.418360 2.165306 34 H 4.045908 3.318163 3.932661 11.087493 2.198708 35 H 2.826215 5.329316 7.218626 9.362318 2.845344 36 H 4.087161 5.565234 7.048309 11.108711 2.785480 37 H 3.283413 6.432118 8.037181 10.194959 3.518417 38 H 3.789550 1.955362 4.093502 9.699048 1.947386 39 H 5.312564 3.618571 5.026585 11.573672 2.720136 40 H 7.600212 6.119320 5.845829 15.090240 4.741281 41 H 7.617607 5.381891 5.939579 14.049548 4.727916 42 H 6.399731 3.239110 2.152531 12.829268 4.032850 43 H 3.362963 7.398802 8.745734 7.767974 5.879042 44 H 7.108892 2.106050 2.152872 11.809231 5.000803 45 H 4.118728 8.312828 9.932494 5.643974 7.164541 46 H 2.455528 5.721324 7.879362 5.665598 4.826131 47 H 5.859000 9.678152 11.441958 3.498388 8.941519 48 H 4.854200 7.586999 9.732405 3.503402 7.224511 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176880 3.117255 1.397962 3.856924 4.507791 17 C 3.586203 3.662133 1.400478 3.651910 4.947127 18 C 3.693103 4.459649 5.944434 4.303327 2.231790 19 C 4.457998 4.424017 2.457947 4.878292 5.847114 20 C 4.761920 4.829532 2.447150 4.710305 6.199298 21 C 4.941079 2.548306 3.663139 6.170617 5.464747 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091408 5.112152 2.804804 5.214095 6.554167 24 C 4.957893 5.563967 7.076572 5.360067 3.595841 25 C 5.686741 3.495985 4.290462 6.627009 6.184583 26 C 6.194407 6.714450 8.378519 6.636041 4.748975 27 C 5.233976 5.791979 7.081830 5.410618 4.130383 28 C 7.386268 7.832945 9.479921 7.714788 5.997411 29 C 6.598498 7.055452 8.351341 6.685458 5.518910 30 C 7.568436 7.989996 9.476292 7.744369 6.327922 31 C 8.945428 9.309621 10.775923 9.054209 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587048 34 H 2.781358 1.089330 2.839844 4.260676 3.137706 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236626 2.422258 2.762347 3.796262 3.771561 39 H 3.774079 3.895029 2.132920 3.656862 4.977997 40 H 5.167464 5.105773 3.433306 5.655368 6.482974 41 H 5.645318 5.738286 3.432396 5.414088 7.059278 42 H 5.129773 2.887603 3.960044 6.446129 5.647554 43 H 4.968836 5.511733 7.240145 5.807233 3.512404 44 H 6.537437 4.479822 5.093919 7.346988 7.024443 45 H 6.384037 6.906509 8.651689 6.939532 4.881949 46 H 4.577288 5.181817 6.231830 4.653651 3.718298 47 H 8.327270 8.741125 10.466000 8.688297 6.895610 48 H 7.057956 7.474691 8.593914 7.015652 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866501 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800897 4.352641 6.837764 4.569117 5.043396 22 C 6.691860 7.346471 1.374757 8.042655 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844912 1.474388 9.298041 9.216263 25 C 4.952646 4.418288 7.270853 5.637826 5.159936 26 C 9.160849 9.208748 2.518007 10.530104 10.575912 27 C 8.135050 7.619928 2.489249 9.445302 8.997584 28 C 10.354919 10.202241 3.790254 11.718128 11.583960 29 C 9.456151 8.788661 3.771493 10.750180 10.157306 30 C 10.496203 10.022493 4.287725 11.826990 11.402493 31 C 11.842534 11.241089 5.720094 13.159604 12.612423 32 H 2.750735 3.857303 4.323177 3.978579 4.823992 33 H 4.149827 4.513290 3.628376 5.486149 5.771442 34 H 2.902040 4.139858 4.791176 4.181585 5.135329 35 H 4.588928 3.870994 4.121352 5.613340 5.026839 36 H 3.402004 3.024750 5.370347 4.186847 3.872566 37 H 4.571189 4.651744 4.315642 5.534678 5.600018 38 H 4.050798 2.940727 4.957544 5.114395 4.265030 39 H 3.355168 1.083173 6.667194 3.873757 2.151364 40 H 2.155749 3.873558 8.676206 1.082967 3.415448 41 H 3.845017 2.168451 8.975963 3.404313 1.083824 42 H 3.721616 4.830635 7.109792 4.414798 5.398650 43 H 7.612514 8.387925 2.218439 8.951149 9.636122 44 H 5.844301 4.979465 7.978431 6.428706 5.631603 45 H 9.289280 9.603519 2.749892 10.658819 10.943137 46 H 7.369400 6.657699 2.675478 8.636600 8.025461 47 H 11.288141 11.233563 4.665552 12.659233 12.613421 48 H 9.790304 8.865486 4.638583 11.031549 10.203257 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116588 8.889541 0.000000 24 C 7.804312 2.546450 9.844819 0.000000 25 C 2.096058 7.722291 5.704807 7.931761 0.000000 26 C 8.866422 3.040588 11.151276 1.406466 9.065457 27 C 7.928763 3.785778 9.802051 1.406135 7.695641 28 C 9.885551 4.426587 12.256477 2.431518 9.867154 29 C 9.051188 4.970841 11.038174 2.431243 8.620574 30 C 9.976766 5.237714 12.213627 2.813532 9.671290 31 C 11.193345 6.646525 13.486268 4.245917 10.733960 32 H 4.986678 4.229907 4.847638 5.704626 6.082909 33 H 3.212807 3.871121 6.152572 4.633063 3.882066 34 H 2.658148 4.642353 5.125870 6.040117 4.151326 35 H 6.441963 4.883770 5.769507 4.927685 6.570756 36 H 6.205530 5.795621 4.359814 6.424046 6.645254 37 H 7.051431 4.633138 5.967352 5.385286 7.643517 38 H 3.709967 5.718068 5.167909 5.629198 3.182080 39 H 4.733810 7.337601 3.378697 7.476994 4.359048 40 H 5.075418 8.535145 2.164661 10.006482 6.379544 41 H 5.829380 9.484967 2.145790 9.896389 5.632462 42 H 1.080850 6.991689 5.196257 8.194223 3.154959 43 H 7.673282 1.079819 9.861362 2.953571 8.536809 44 H 3.140449 8.543305 6.307214 8.497098 1.081039 45 H 9.046848 2.744146 11.396693 2.166608 9.473519 46 H 7.308884 4.047837 8.896060 2.148702 6.968616 47 H 10.748526 5.087278 13.247578 3.414328 10.789972 48 H 9.353665 5.911643 11.188446 3.414062 8.691077 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404971 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832355 6.153848 8.101091 7.535758 8.417274 33 H 5.733617 4.909823 6.823673 6.145425 7.008909 34 H 7.083187 6.476391 8.293739 7.780496 8.610068 35 H 6.262577 4.725516 7.206764 5.914054 7.064963 36 H 7.717637 6.398418 8.780452 7.641847 8.755376 37 H 6.541064 5.591874 7.645946 6.848138 7.787932 38 H 6.965577 5.254166 7.809366 6.323647 7.537077 39 H 8.870159 7.072757 9.756065 8.149026 9.442425 40 H 11.179340 10.263183 12.416460 11.595531 12.615825 41 H 11.280768 9.549405 12.217307 10.632516 11.929682 42 H 9.188313 8.482266 10.289073 9.661955 10.512520 43 H 2.932049 4.329681 4.271318 5.333237 5.317432 44 H 9.627874 8.110115 10.315979 8.910243 9.992718 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878329 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324206 3.271140 0.000000 34 H 9.969293 2.631999 1.779506 0.000000 35 H 8.310306 3.063919 4.262854 4.761370 0.000000 36 H 10.038571 2.504685 4.730625 4.559515 1.776004 37 H 9.102760 2.483430 4.864427 4.903141 1.774367 38 H 8.700182 4.050710 2.602130 3.472969 3.491865 39 H 10.592190 4.314122 4.552822 4.598601 3.559436 40 H 13.975277 4.506069 6.160856 4.660333 6.484496 41 H 13.077563 5.801477 6.627303 6.136237 5.586597 42 H 11.776165 4.948297 3.598870 2.560377 6.873851 43 H 6.655950 5.164323 4.722182 5.433226 5.936487 44 H 10.955847 7.016596 4.777118 5.203772 7.172627 45 H 4.590950 6.867879 5.948235 7.113246 6.724894 46 H 4.608234 5.582583 4.415931 5.965874 3.871648 47 H 2.679506 8.980837 7.715739 9.136411 8.224882 48 H 2.681522 8.061396 6.627460 8.296591 6.131043 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713445 2.454641 0.000000 40 H 4.993426 6.183432 6.090263 4.956631 0.000000 41 H 4.535134 6.302393 4.815649 2.503487 4.302640 42 H 6.467755 7.226496 4.536983 5.388225 4.703637 43 H 6.827653 5.588285 6.718538 8.400809 9.375073 44 H 7.335233 8.394377 3.709959 4.758050 7.205004 45 H 8.026184 6.748423 7.500487 9.376268 11.218910 46 H 5.569722 4.982361 4.337275 6.054058 9.507606 47 H 9.765343 8.558215 8.841819 10.813938 13.319390 48 H 7.888244 7.263565 6.398505 8.119475 11.935412 41 42 43 44 45 41 H 0.000000 42 H 6.273379 0.000000 43 H 10.531270 7.666846 0.000000 44 H 5.920339 4.170250 9.359247 0.000000 45 H 11.718161 9.245969 2.271317 10.118229 0.000000 46 H 8.531374 7.927073 4.798480 7.359641 4.300288 47 H 13.268182 11.104786 4.721837 11.245002 2.456555 48 H 10.575629 10.055158 6.354243 8.860108 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6562002154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 -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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1317 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3402 458. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000126 -0.000000237 -0.000000451 2 9 0.000000091 -0.000000889 -0.000000066 3 9 0.000000081 -0.000000082 -0.000000101 4 8 -0.000000198 0.000000309 0.000000247 5 7 0.000000066 -0.000000657 0.000000844 6 7 0.000000120 0.000000383 -0.000000282 7 7 -0.000000374 0.000000030 0.000001141 8 7 -0.000000174 -0.000000450 0.000001233 9 7 0.000000052 0.000001260 0.000000022 10 6 0.000000009 -0.000000058 -0.000000030 11 6 0.000000125 -0.000000192 -0.000000488 12 6 -0.000000053 -0.000000435 0.000000364 13 6 0.000000056 -0.000000073 -0.000000058 14 6 0.000000141 0.000000284 -0.000000762 15 6 0.000000034 -0.000000894 -0.000000570 16 6 0.000000120 -0.000000381 -0.000000399 17 6 0.000000004 0.000000280 0.000000157 18 6 0.000000273 -0.000000024 -0.000000258 19 6 0.000000091 -0.000000493 -0.000000128 20 6 0.000000062 0.000000331 0.000000016 21 6 -0.000000223 -0.000000555 0.000000906 22 6 0.000000281 -0.000000913 -0.000000736 23 6 -0.000000079 -0.000000114 -0.000000135 24 6 0.000000003 0.000000227 -0.000000361 25 6 -0.000000452 0.000000116 0.000001322 26 6 -0.000000199 -0.000000096 -0.000000344 27 6 0.000000017 0.000000546 0.000000089 28 6 0.000000103 0.000000226 -0.000000092 29 6 -0.000000326 0.000000818 -0.000000108 30 6 -0.000000047 0.000000719 -0.000000155 31 6 -0.000000167 0.000000959 0.000000079 32 1 0.000000218 -0.000000432 -0.000000602 33 1 -0.000000040 -0.000000403 0.000000382 34 1 0.000000071 -0.000000742 0.000000208 35 1 0.000000113 0.000000527 -0.000000683 36 1 0.000000180 0.000000303 -0.000000796 37 1 0.000000268 0.000000159 -0.000001114 38 1 -0.000000185 0.000000303 0.000000428 39 1 -0.000000091 0.000000632 0.000000122 40 1 0.000000102 -0.000000791 -0.000000243 41 1 -0.000000068 0.000000605 0.000000082 42 1 -0.000000098 -0.000001080 0.000000924 43 1 0.000000168 -0.000000825 -0.000000577 44 1 -0.000000380 0.000000144 0.000001626 45 1 0.000000155 -0.000000376 -0.000000455 46 1 0.000000016 0.000000712 -0.000000061 47 1 0.000000116 0.000000120 -0.000000241 48 1 -0.000000103 0.000001203 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001626 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000073 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 3.09D-11 DEPred=-2.20D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-9.65285077D-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= 1.53843714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 -0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00390 0.00000 0.00000 0.00001 0.00001 -0.00389 D4 3.13391 0.00000 0.00000 -0.00000 -0.00000 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78353 D6 -0.70596 -0.00000 0.00000 -0.00001 -0.00001 -0.70597 D7 1.42038 -0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99645 0.00000 0.00000 -0.00000 -0.00000 -0.99645 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-0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.335567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801138 2.573672 2 9 0 -3.571813 -1.088433 1.762075 3 9 0 -7.055754 -1.114353 -1.388154 4 8 0 -0.881492 0.248940 -1.298829 5 7 0 -2.097697 2.061157 0.693431 6 7 0 1.545450 -1.031313 0.247032 7 7 0 -1.780921 2.763222 -0.430091 8 7 0 -3.429269 3.811262 0.714027 9 7 0 8.644190 1.043172 -1.642083 10 6 0 -1.567085 -0.226787 -0.158139 11 6 0 -0.895875 -1.588492 0.252276 12 6 0 -1.417775 0.807713 0.993752 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813845 -2.555119 -0.943451 15 6 0 0.473757 -1.417739 0.869466 16 6 0 -3.985250 -0.883653 0.479316 17 6 0 -3.549055 -0.283561 -1.777166 18 6 0 2.657254 -1.002418 1.071296 19 6 0 -5.327666 -1.107731 0.209036 20 6 0 -4.888876 -0.495670 -2.100928 21 6 0 -3.082338 2.703242 1.354399 22 6 0 2.414601 -1.387436 2.368538 23 6 0 -5.757329 -0.904316 -1.097025 24 6 0 3.950184 -0.573003 0.507601 25 6 0 -2.610168 3.797927 -0.369601 26 6 0 5.138492 -0.616817 1.258700 27 6 0 4.007938 -0.103726 -0.816656 28 6 0 6.344640 -0.202531 0.711593 29 6 0 5.210076 0.312416 -1.373794 30 6 0 6.390327 0.267279 -0.612929 31 6 0 7.633468 0.695269 -1.181397 32 1 0 -1.542248 -2.027669 1.017401 33 1 0 -0.355615 1.018408 1.134294 34 1 0 -1.835898 0.425655 1.924259 35 1 0 -0.157224 -2.147937 -1.712954 36 1 0 -1.803881 -2.721147 -1.375104 37 1 0 -0.415025 -3.519415 -0.617069 38 1 0 -1.049492 1.210156 -1.366279 39 1 0 -2.849499 0.027231 -2.543516 40 1 0 -6.008124 -1.427821 0.988354 41 1 0 -5.258932 -0.349813 -3.109123 42 1 0 -3.501925 2.336900 2.280670 43 1 0 3.102667 -1.446902 3.198622 44 1 0 -2.616096 4.564912 -1.131406 45 1 0 5.127380 -0.983369 2.279605 46 1 0 3.094384 -0.069979 -1.398046 47 1 0 7.254719 -0.241943 1.300123 48 1 0 5.242801 0.674036 -2.395819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456576 0.000000 3 F 8.782203 4.697069 0.000000 4 O 4.676219 4.289000 6.323611 0.000000 5 N 5.154880 3.637985 6.244934 2.955060 0.000000 6 N 2.575969 5.337134 8.755652 3.149410 4.799496 7 N 6.022550 4.779972 6.616444 2.808075 1.362184 8 N 7.241507 5.012558 6.467785 4.820051 2.199176 9 N 9.388878 12.859345 15.849531 9.564897 11.039884 10 C 3.913953 2.906645 5.694401 1.413339 2.498281 11 C 2.854687 3.112907 6.392177 2.404639 3.867677 12 C 3.742954 2.970786 6.415187 2.419867 1.457261 13 C 5.059761 2.382020 4.151933 2.432294 2.947911 14 C 3.923032 4.132484 6.421448 2.827299 5.063365 15 C 1.768805 4.155938 7.866538 3.052216 4.329674 16 C 5.260098 1.363208 3.601203 3.752050 3.504370 17 C 6.303252 3.629678 3.624704 2.761930 3.702431 18 C 2.554503 6.267842 10.020177 4.439157 5.669024 19 C 6.559981 2.344210 2.353157 4.886990 4.550735 20 C 7.441397 4.124174 2.363510 4.154146 4.704943 21 C 6.039652 3.844813 6.154970 4.231659 1.348581 22 C 1.725638 6.024479 10.191905 5.195338 5.921115 23 C 7.526505 3.603447 1.347137 5.014430 5.039115 24 C 4.000753 7.643285 11.181128 5.223397 6.599257 25 C 7.163508 5.417132 6.703072 4.055502 2.099770 26 C 4.730118 8.737575 12.488115 6.597780 7.736505 27 C 4.997735 8.066729 11.124444 4.925788 6.651756 28 C 6.107512 10.011212 13.594518 7.514160 8.740575 29 C 6.318623 9.429614 12.348541 6.092360 7.793270 30 C 6.798876 10.330674 13.539091 7.304119 8.773319 31 C 8.227312 11.721943 14.801714 8.527459 10.003809 32 H 2.781434 2.357082 6.084373 3.314283 4.139080 33 H 3.353837 3.895743 7.470159 2.605516 2.077627 34 H 3.475198 2.309148 6.371075 3.366068 2.063576 35 H 4.395671 4.985759 6.983088 2.537929 5.222317 36 H 4.792831 3.953888 5.492189 3.110955 5.218774 37 H 3.807230 4.640615 7.104800 3.857835 5.974243 38 H 5.275992 4.629494 6.440420 0.978115 2.462791 39 H 6.519092 4.506058 4.508953 2.339113 3.896138 40 H 6.953447 2.578651 2.616023 5.858761 5.248942 41 H 8.398245 5.207735 2.602850 4.774688 5.501419 42 H 5.941731 3.465073 6.164504 4.902964 2.137105 43 H 2.458085 6.836727 11.150902 6.243113 6.754719 44 H 8.099230 6.422300 7.213219 4.654513 3.141266 45 H 4.460954 8.715207 12.723929 7.101431 7.999176 46 H 4.925314 7.447268 10.203731 3.989881 5.989467 47 H 6.807331 10.869394 14.586897 8.555317 9.650907 48 H 7.140769 9.904131 12.468689 6.236270 8.083965 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635338 12.608806 0.000000 10 C 3.240262 3.009956 4.531472 10.396395 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566554 2.446062 3.625695 10.404144 1.555421 13 C 4.692807 3.474083 4.457983 11.854983 1.542536 14 C 3.050494 5.429873 7.079441 10.143481 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576698 16 C 5.537545 4.357268 4.733543 12.950511 2.585603 17 C 5.532675 3.771445 4.794577 12.265957 2.559820 18 C 1.384325 6.010957 7.768200 6.884059 4.467455 19 C 6.873646 5.288871 5.296737 14.257131 3.879800 20 C 6.870253 4.803276 5.348279 13.628002 3.857593 21 C 6.048933 2.209455 1.325951 12.216636 3.628888 22 C 2.320136 6.531668 7.994666 7.797481 4.856441 23 C 7.426520 5.450455 5.562055 14.542818 4.347264 24 C 2.461847 6.697405 8.586077 5.409885 5.568064 25 C 6.400856 1.327376 1.358438 11.656263 4.163059 26 C 3.755693 7.883841 9.659767 4.843555 6.864716 27 C 2.838256 6.471453 8.542960 4.846807 5.615129 28 C 4.892332 8.724899 10.565975 3.518451 7.959423 29 C 4.226366 7.468002 9.551921 3.521239 6.906408 30 C 5.089077 8.545902 10.523550 2.596356 7.985696 31 C 6.487330 9.668071 11.648442 1.163970 9.303087 32 H 3.334677 5.010472 6.143778 10.966606 2.150741 33 H 2.933026 2.742840 4.174207 9.418353 2.165306 34 H 4.045907 3.318163 3.932662 11.087487 2.198709 35 H 2.826216 5.329316 7.218627 9.362322 2.845343 36 H 4.087161 5.565239 7.048314 11.108715 2.785483 37 H 3.283411 6.432119 8.037183 10.194961 3.518417 38 H 3.789549 1.955363 4.093502 9.699042 1.947386 39 H 5.312556 3.618573 5.026591 11.573660 2.720135 40 H 7.600214 6.119320 5.845831 15.090239 4.741282 41 H 7.617601 5.381892 5.939587 14.049534 4.727915 42 H 6.399729 3.239110 2.152532 12.829257 4.032850 43 H 3.362962 7.398792 8.745724 7.767971 5.879039 44 H 7.108888 2.106050 2.152872 11.809212 5.000805 45 H 4.118722 8.312882 9.932561 5.643975 7.164557 46 H 2.455533 5.721237 7.879272 5.665598 4.826102 47 H 5.858998 9.678194 11.442009 3.498389 8.941531 48 H 4.854203 7.586926 9.732324 3.503402 7.224490 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176882 3.117257 1.397962 3.856926 4.507794 17 C 3.586202 3.662134 1.400478 3.651907 4.947124 18 C 3.693102 4.459647 5.944432 4.303327 2.231790 19 C 4.458000 4.424020 2.457947 4.878292 5.847117 20 C 4.761920 4.829534 2.447150 4.710303 6.199296 21 C 4.941080 2.548307 3.663141 6.170619 5.464747 22 C 3.934240 4.625561 6.236000 4.770286 2.452552 23 C 5.091409 5.112155 2.804804 5.214093 6.554168 24 C 4.957893 5.563965 7.076570 5.360067 3.595841 25 C 5.686743 3.495986 4.290464 6.627011 6.184582 26 C 6.194404 6.714471 8.378524 6.636024 4.748973 27 C 5.233978 5.791948 7.081817 5.410637 4.130384 28 C 7.386265 7.832962 9.479925 7.714775 5.997410 29 C 6.598500 7.055424 8.351328 6.685475 5.518911 30 C 7.568435 7.989991 9.476287 7.744371 6.327921 31 C 8.945428 9.309614 10.775918 9.054211 7.741596 32 H 1.093659 2.838212 2.639253 2.157248 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587046 34 H 2.781359 1.089330 2.839847 4.260677 3.137706 35 H 2.172721 4.201323 3.570767 1.090451 2.756849 36 H 2.180768 4.267718 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762342 3.796263 3.771562 39 H 3.774077 3.895029 2.132920 3.656859 4.977992 40 H 5.167467 5.105776 3.433306 5.655369 6.482979 41 H 5.645316 5.738287 3.432396 5.414084 7.059275 42 H 5.129773 2.887603 3.960046 6.446129 5.647553 43 H 4.968837 5.511727 7.240144 5.807235 3.512404 44 H 6.537439 4.479823 5.093921 7.346991 7.024442 45 H 6.384030 6.906551 8.651701 6.939499 4.881944 46 H 4.577294 5.181759 6.231807 4.653691 3.718301 47 H 8.327266 8.741155 10.466009 8.688276 6.895608 48 H 7.057960 7.474647 8.593894 7.015681 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866496 0.000000 19 C 1.387567 2.790647 8.032031 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800899 4.352645 6.837762 4.569121 5.043402 22 C 6.691864 7.346468 1.374756 8.042660 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941563 7.844905 1.474387 9.298041 9.216257 25 C 4.952646 4.418291 7.270849 5.637827 5.159940 26 C 9.160858 9.208747 2.518005 10.530112 10.575911 27 C 8.135040 7.619912 2.489249 9.445293 8.997570 28 C 10.354926 10.202239 3.790253 11.718134 11.583957 29 C 9.456142 8.788645 3.771492 10.750171 10.157290 30 C 10.496202 10.022485 4.287724 11.826988 11.402484 31 C 11.842533 11.241080 5.720094 13.159601 12.612413 32 H 2.750740 3.857304 4.323177 3.978584 4.823994 33 H 4.149829 4.513290 3.628373 5.486151 5.771442 34 H 2.902044 4.139861 4.791175 4.181591 5.135333 35 H 4.588927 3.870987 4.121353 5.613336 5.026832 36 H 3.402004 3.024750 5.370347 4.186845 3.872565 37 H 4.571193 4.651744 4.315640 5.534682 5.600018 38 H 4.050794 2.940720 4.957542 5.114390 4.265023 39 H 3.355168 1.083173 6.667186 3.873757 2.151364 40 H 2.155750 3.873558 8.676210 1.082967 3.415447 41 H 3.845016 2.168450 8.975957 3.404313 1.083824 42 H 3.721618 4.830639 7.109790 4.414802 5.398656 43 H 7.612518 8.387922 2.218439 8.951154 9.636120 44 H 5.844302 4.979469 7.978426 6.428707 5.631607 45 H 9.289296 9.603523 2.749890 10.658832 10.943139 46 H 7.369381 6.657675 2.675478 8.636583 8.025440 47 H 11.288154 11.233565 4.665551 12.659244 12.613422 48 H 9.790288 8.865465 4.638582 11.031534 10.203237 21 22 23 24 25 21 C 0.000000 22 C 6.926649 0.000000 23 C 5.116594 8.889543 0.000000 24 C 7.804308 2.546449 9.844817 0.000000 25 C 2.096058 7.722286 5.704810 7.931756 0.000000 26 C 8.866454 3.040589 11.151279 1.406465 9.065488 27 C 7.928718 3.785775 9.802040 1.406135 7.695589 28 C 9.885577 4.426587 12.256478 2.431518 9.867180 29 C 9.051145 4.970838 11.038162 2.431243 8.620523 30 C 9.976757 5.237712 12.213621 2.813532 9.671277 31 C 11.193334 6.646523 13.486261 4.245917 10.733946 32 H 4.986679 4.229908 4.847642 5.704626 6.082911 33 H 3.212807 3.871116 6.152574 4.633060 3.882066 34 H 2.658149 4.642351 5.125876 6.040115 4.151327 35 H 6.441963 4.883772 5.769501 4.927685 6.570756 36 H 6.205533 5.795621 4.359812 6.424046 6.645259 37 H 7.051433 4.633138 5.967354 5.385283 7.643520 38 H 3.709967 5.718066 5.167903 5.629196 3.182080 39 H 4.733814 7.337595 3.378697 7.476984 4.359053 40 H 5.075421 8.535153 2.164661 10.006485 6.379545 41 H 5.829386 9.484964 2.145790 9.896380 5.632467 42 H 1.080850 6.991686 5.196263 8.194220 3.154959 43 H 7.673274 1.079819 9.861364 2.953570 8.536799 44 H 3.140449 8.543299 6.307217 8.497091 1.081039 45 H 9.046910 2.744148 11.396700 2.166607 9.473581 46 H 7.308804 4.047834 8.896042 2.148702 6.968523 47 H 10.748572 5.087279 13.247583 3.414328 10.790020 48 H 9.353596 5.911640 11.188429 3.414062 8.690995 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733643 4.909785 6.823693 6.145392 7.008903 34 H 7.083209 6.476363 8.293755 7.780471 8.610063 35 H 6.262561 4.725539 7.206751 5.914074 7.064966 36 H 7.717621 6.398437 8.780439 7.641865 8.755378 37 H 6.541035 5.591902 7.645922 6.848162 7.787932 38 H 6.965594 5.254138 7.809380 6.323621 7.537073 39 H 8.870155 7.072739 9.756060 8.149008 9.442413 40 H 11.179350 10.263176 12.416469 11.595524 12.615826 41 H 11.280763 9.549389 12.217301 10.632499 11.929670 42 H 9.188345 8.482224 10.289098 9.661915 10.512511 43 H 2.932051 4.329676 4.271318 5.333231 5.317429 44 H 9.627906 8.110060 10.316004 8.910188 9.992704 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271139 0.000000 34 H 9.969287 2.631999 1.779506 0.000000 35 H 8.310310 3.063919 4.262854 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102761 2.483431 4.864426 4.903142 1.774367 38 H 8.700178 4.050710 2.602133 3.472970 3.491864 39 H 10.592178 4.314122 4.552820 4.598602 3.559428 40 H 13.975277 4.506075 6.160860 4.660339 6.484494 41 H 13.077550 5.801478 6.627302 6.136241 5.586588 42 H 11.776155 4.948297 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722173 5.433221 5.936490 44 H 10.955830 7.016598 4.777118 5.203772 7.172628 45 H 4.590951 6.867872 5.948284 7.113288 6.724863 46 H 4.608234 5.582589 4.415861 5.965824 3.871696 47 H 2.679506 8.980834 7.715774 9.136441 8.224861 48 H 2.681522 8.061401 6.627410 8.296551 6.131077 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830394 0.000000 39 H 3.164188 4.713444 2.454633 0.000000 40 H 4.993425 6.183438 6.090258 4.956631 0.000000 41 H 4.535133 6.302392 4.815641 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388228 4.703641 43 H 6.827655 5.588288 6.718534 8.400803 9.375082 44 H 7.335240 8.394379 3.709959 4.758055 7.205004 45 H 8.026154 6.748371 7.500518 9.376268 11.218927 46 H 5.569759 4.982418 4.337219 6.054031 9.507592 47 H 9.765322 8.558179 8.841844 10.813937 13.319403 48 H 7.888273 7.263607 6.398464 8.119452 11.935399 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531267 7.666839 0.000000 44 H 5.920344 4.170250 9.359235 0.000000 45 H 11.718159 9.246031 2.271326 10.118292 0.000000 46 H 8.531353 7.926999 4.798473 7.359544 4.300287 47 H 13.268178 11.104832 4.721839 11.245051 2.456556 48 H 10.575607 10.055094 6.354237 8.860018 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566064565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000001 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1279 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3164 615. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000317 -0.000001347 -0.000000741 2 9 0.000000157 -0.000000803 -0.000000415 3 9 -0.000000111 -0.000000118 -0.000000163 4 8 0.000000069 0.000000408 0.000000059 5 7 -0.000000385 -0.000000112 0.000000735 6 7 0.000000076 -0.000000341 -0.000000446 7 7 -0.000000073 -0.000000053 0.000000837 8 7 -0.000000387 -0.000000565 0.000001546 9 7 -0.000000280 0.000001155 0.000000181 10 6 -0.000000095 -0.000000100 0.000000038 11 6 0.000000120 -0.000000113 -0.000000463 12 6 -0.000000046 -0.000000427 0.000000287 13 6 -0.000000110 -0.000000095 -0.000000040 14 6 0.000000178 0.000000219 -0.000000787 15 6 0.000000136 0.000000408 -0.000000260 16 6 0.000000174 -0.000000509 0.000000074 17 6 0.000000006 0.000000321 0.000000064 18 6 0.000000014 -0.000000268 -0.000000465 19 6 0.000000111 -0.000000479 -0.000000130 20 6 -0.000000060 0.000000311 -0.000000031 21 6 -0.000000104 -0.000000816 0.000001084 22 6 0.000000061 -0.000000224 -0.000000272 23 6 0.000000149 -0.000000054 -0.000000060 24 6 0.000000123 0.000000062 -0.000000220 25 6 -0.000000180 -0.000000271 0.000001371 26 6 0.000000210 0.000000040 -0.000000315 27 6 -0.000000075 0.000000565 -0.000000226 28 6 -0.000000048 0.000000238 -0.000000226 29 6 0.000000045 0.000000878 -0.000000001 30 6 -0.000000056 0.000000677 -0.000000030 31 6 0.000000045 0.000001010 -0.000000044 32 1 0.000000156 -0.000000471 -0.000000576 33 1 -0.000000060 -0.000000386 0.000000374 34 1 -0.000000029 -0.000000788 0.000000233 35 1 0.000000092 0.000000552 -0.000000639 36 1 0.000000162 0.000000320 -0.000000799 37 1 0.000000222 0.000000187 -0.000001102 38 1 -0.000000091 0.000000424 0.000000476 39 1 -0.000000114 0.000000575 0.000000142 40 1 0.000000140 -0.000000789 -0.000000252 41 1 -0.000000091 0.000000612 0.000000054 42 1 -0.000000129 -0.000000947 0.000000865 43 1 0.000000211 -0.000000778 -0.000000509 44 1 -0.000000401 0.000000202 0.000001558 45 1 0.000000138 -0.000000323 -0.000000455 46 1 -0.000000076 0.000000689 -0.000000107 47 1 0.000000030 0.000000143 -0.000000280 48 1 -0.000000141 0.000001183 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001558 RMS 0.000000477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000071 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -5.46D-11 DEPred=-2.34D-11 R= 2.34D+00 Trust test= 2.34D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-9.49139887D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.667768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801158 2.573659 2 9 0 -3.571803 -1.088439 1.762072 3 9 0 -7.055758 -1.114352 -1.388142 4 8 0 -0.881494 0.248950 -1.298832 5 7 0 -2.097699 2.061158 0.693435 6 7 0 1.545452 -1.031312 0.247027 7 7 0 -1.780926 2.763225 -0.430086 8 7 0 -3.429275 3.811259 0.714037 9 7 0 8.644197 1.043162 -1.642078 10 6 0 -1.567085 -0.226782 -0.158142 11 6 0 -0.895875 -1.588488 0.252267 12 6 0 -1.417776 0.807713 0.993752 13 6 0 -3.056457 -0.467851 -0.479200 14 6 0 -0.813844 -2.555110 -0.943465 15 6 0 0.473757 -1.417738 0.869459 16 6 0 -3.985247 -0.883655 0.479317 17 6 0 -3.549061 -0.283554 -1.777165 18 6 0 2.657255 -1.002421 1.071293 19 6 0 -5.327663 -1.107734 0.209041 20 6 0 -4.888883 -0.495663 -2.100923 21 6 0 -3.082341 2.703238 1.354407 22 6 0 2.414599 -1.387444 2.368533 23 6 0 -5.757332 -0.904314 -1.097018 24 6 0 3.950186 -0.573005 0.507601 25 6 0 -2.610176 3.797929 -0.369592 26 6 0 5.138486 -0.616781 1.258715 27 6 0 4.007949 -0.103766 -0.816670 28 6 0 6.344635 -0.202497 0.711609 29 6 0 5.210089 0.312374 -1.373806 30 6 0 6.390332 0.267273 -0.612927 31 6 0 7.633475 0.695261 -1.181393 32 1 0 -1.542247 -2.027669 1.017390 33 1 0 -0.355616 1.018410 1.134293 34 1 0 -1.835898 0.425651 1.924258 35 1 0 -0.157220 -2.147926 -1.712964 36 1 0 -1.803878 -2.721135 -1.375120 37 1 0 -0.415026 -3.519408 -0.617086 38 1 0 -1.049492 1.210166 -1.366277 39 1 0 -2.849508 0.027242 -2.543516 40 1 0 -6.008118 -1.427828 0.988360 41 1 0 -5.258943 -0.349803 -3.109116 42 1 0 -3.501926 2.336893 2.280677 43 1 0 3.102665 -1.446918 3.198617 44 1 0 -2.616107 4.564915 -1.131394 45 1 0 5.127367 -0.983297 2.279632 46 1 0 3.094402 -0.070046 -1.398071 47 1 0 7.254707 -0.241878 1.300151 48 1 0 5.242822 0.673964 -2.395842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456568 0.000000 3 F 8.782198 4.697070 0.000000 4 O 4.676226 4.288999 6.323614 0.000000 5 N 5.154892 3.637984 6.244931 2.955061 0.000000 6 N 2.575969 5.337127 8.755654 3.149415 4.799500 7 N 6.022562 4.779971 6.616444 2.808074 1.362184 8 N 7.241519 5.012558 6.467780 4.820050 2.199176 9 N 9.388879 12.859340 15.849541 9.564904 11.039895 10 C 3.913958 2.906643 5.694401 1.413340 2.498280 11 C 2.854686 3.112901 6.392176 2.404640 3.867677 12 C 3.742965 2.970782 6.415185 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432296 2.947910 14 C 3.923027 4.132480 6.421449 2.827298 5.063364 15 C 1.768805 4.155930 7.866536 3.052218 4.329675 16 C 5.260093 1.363207 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624705 2.761934 3.702430 18 C 2.554503 6.267834 10.020178 4.439163 5.669028 19 C 6.559975 2.344210 2.353157 4.886992 4.550733 20 C 7.441397 4.124174 2.363510 4.154150 4.704941 21 C 6.039663 3.844813 6.154966 4.231659 1.348581 22 C 1.725638 6.024468 10.191901 5.195342 5.921118 23 C 7.526501 3.603447 1.347137 5.014433 5.039112 24 C 4.000754 7.643278 11.181131 5.223403 6.599263 25 C 7.163520 5.417131 6.703069 4.055500 2.099770 26 C 4.730119 8.737561 12.488115 6.597780 7.736490 27 C 4.997736 8.066731 11.124454 4.925804 6.651786 28 C 6.107512 10.011199 13.594519 7.514161 8.740564 29 C 6.318624 9.429615 12.348552 6.092374 7.793299 30 C 6.798877 10.330669 13.539098 7.304126 8.773328 31 C 8.227313 11.721938 14.801722 8.527466 10.003819 32 H 2.781433 2.357075 6.084368 3.314283 4.139079 33 H 3.353851 3.895739 7.470157 2.605516 2.077627 34 H 3.475208 2.309143 6.371070 3.366068 2.063575 35 H 4.395666 4.985757 6.983095 2.537930 5.222318 36 H 4.792827 3.953888 5.492191 3.110951 5.218771 37 H 3.807222 4.640608 7.104797 3.857835 5.974242 38 H 5.275999 4.629494 6.440426 0.978115 2.462791 39 H 6.519097 4.506057 4.508953 2.339118 3.896137 40 H 6.953438 2.578651 2.616024 5.858763 5.248940 41 H 8.398246 5.207735 2.602850 4.774693 5.501417 42 H 5.941742 3.465074 6.164499 4.902964 2.137105 43 H 2.458085 6.836716 11.150897 6.243118 6.754725 44 H 8.099243 6.422299 7.213216 4.654511 3.141266 45 H 4.460954 8.715187 12.723925 7.101425 7.999144 46 H 4.925316 7.447276 10.203745 3.989907 5.989520 47 H 6.807331 10.869377 14.586896 8.555314 9.650885 48 H 7.140771 9.904137 12.468704 6.236290 8.084008 6 7 8 9 10 6 N 0.000000 7 N 5.091344 0.000000 8 N 6.958197 2.263725 0.000000 9 N 7.633109 10.635353 12.608822 0.000000 10 C 3.240266 3.009954 4.531471 10.396399 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566557 2.446062 3.625694 10.404150 1.555421 13 C 4.692809 3.474082 4.457981 11.854989 1.542537 14 C 3.050493 5.429871 7.079439 10.143479 2.570061 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733541 12.950513 2.585602 17 C 5.532681 3.771444 4.794573 12.265968 2.559821 18 C 1.384325 6.010963 7.768205 6.884060 4.467458 19 C 6.873645 5.288870 5.296733 14.257134 3.879799 20 C 6.870258 4.803275 5.348274 13.628014 3.857593 21 C 6.048936 2.209456 1.325951 12.216648 3.628888 22 C 2.320137 6.531673 7.994669 7.797483 4.856443 23 C 7.426522 5.450454 5.562050 14.542826 4.347263 24 C 2.461847 6.697412 8.586084 5.409885 5.568067 25 C 6.400862 1.327376 1.358438 11.656281 4.163057 26 C 3.755695 7.883828 9.659749 4.843554 6.864712 27 C 2.838254 6.471488 8.542997 4.846807 5.615141 28 C 4.892333 8.724890 10.565962 3.518451 7.959420 29 C 4.226365 7.468036 9.551958 3.521239 6.906419 30 C 5.089077 8.545915 10.523562 2.596356 7.985701 31 C 6.487330 9.668085 11.648457 1.163970 9.303091 32 H 3.334677 5.010471 6.143776 10.966605 2.150741 33 H 2.933030 2.742840 4.174207 9.418360 2.165306 34 H 4.045908 3.318163 3.932661 11.087492 2.198709 35 H 2.826214 5.329315 7.218626 9.362319 2.845344 36 H 4.087160 5.565233 7.048309 11.108712 2.785480 37 H 3.283411 6.432117 8.037180 10.194959 3.518417 38 H 3.789552 1.955362 4.093502 9.699050 1.947386 39 H 5.312565 3.618572 5.026587 11.573675 2.720137 40 H 7.600211 6.119319 5.845828 15.090239 4.741281 41 H 7.617608 5.381891 5.939581 14.049550 4.727916 42 H 6.399732 3.239110 2.152531 12.829266 4.032850 43 H 3.362963 7.398800 8.745730 7.767973 5.879041 44 H 7.108894 2.106050 2.152872 11.809233 5.000803 45 H 4.118726 8.312852 9.932521 5.643974 7.164548 46 H 2.455530 5.721297 7.879334 5.665598 4.826122 47 H 5.858999 9.678173 11.441981 3.498389 8.941525 48 H 4.854201 7.586978 9.732381 3.503402 7.224505 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176879 3.117255 1.397962 3.856924 4.507790 17 C 3.586202 3.662134 1.400478 3.651909 4.947126 18 C 3.693103 4.459650 5.944434 4.303326 2.231790 19 C 4.457997 4.424017 2.457947 4.878292 5.847113 20 C 4.761920 4.829532 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663139 6.170618 5.464747 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091407 5.112152 2.804804 5.214094 6.554167 24 C 4.957893 5.563968 7.076573 5.360066 3.595841 25 C 5.686741 3.495985 4.290461 6.627008 6.184583 26 C 6.194406 6.714459 8.378521 6.636034 4.748974 27 C 5.233977 5.791970 7.081827 5.410624 4.130384 28 C 7.386267 7.832952 9.479924 7.714783 5.997411 29 C 6.598498 7.055444 8.351338 6.685464 5.518910 30 C 7.568436 7.989996 9.476292 7.744369 6.327922 31 C 8.945428 9.309620 10.775924 9.054209 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587048 34 H 2.781358 1.089330 2.839845 4.260676 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236626 2.422258 2.762346 3.796262 3.771562 39 H 3.774079 3.895030 2.132920 3.656861 4.977997 40 H 5.167463 5.105772 3.433306 5.655368 6.482973 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511730 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093918 7.346988 7.024444 45 H 6.384035 6.906525 8.651694 6.939519 4.881947 46 H 4.577291 5.181798 6.231825 4.653665 3.718299 47 H 8.327269 8.741137 10.466005 8.688289 6.895609 48 H 7.057957 7.474677 8.593910 7.015662 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866502 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800897 4.352642 6.837765 4.569118 5.043398 22 C 6.691859 7.346471 1.374757 8.042653 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844912 1.474388 9.298040 9.216264 25 C 4.952645 4.418288 7.270855 5.637825 5.159936 26 C 9.160851 9.208751 2.518006 10.530106 10.575914 27 C 8.135047 7.619927 2.489249 9.445300 8.997583 28 C 10.354921 10.202244 3.790254 11.718130 11.583963 29 C 9.456149 8.788660 3.771493 10.750178 10.157305 30 C 10.496202 10.022495 4.287725 11.826989 11.402495 31 C 11.842534 11.241091 5.720094 13.159604 12.612425 32 H 2.750734 3.857302 4.323177 3.978578 4.823990 33 H 4.149827 4.513290 3.628377 5.486149 5.771442 34 H 2.902040 4.139858 4.791176 4.181585 5.135329 35 H 4.588929 3.870994 4.121351 5.613340 5.026839 36 H 3.402005 3.024749 5.370347 4.186847 3.872565 37 H 4.571189 4.651743 4.315641 5.534678 5.600017 38 H 4.050797 2.940727 4.957546 5.114395 4.265030 39 H 3.355168 1.083172 6.667195 3.873757 2.151364 40 H 2.155750 3.873558 8.676205 1.082967 3.415448 41 H 3.845016 2.168451 8.975964 3.404313 1.083824 42 H 3.721616 4.830636 7.109792 4.414798 5.398652 43 H 7.612512 8.387924 2.218439 8.951147 9.636121 44 H 5.844300 4.979465 7.978434 6.428705 5.631603 45 H 9.289283 9.603522 2.749891 10.658821 10.943139 46 H 7.369394 6.657695 2.675478 8.636595 8.025458 47 H 11.288144 11.233567 4.665551 12.659236 12.613425 48 H 9.790299 8.865484 4.638583 11.031546 10.203256 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116589 8.889540 0.000000 24 C 7.804313 2.546450 9.844820 0.000000 25 C 2.096058 7.722291 5.704807 7.931764 0.000000 26 C 8.866436 3.040588 11.151278 1.406466 9.065473 27 C 7.928750 3.785777 9.802050 1.406135 7.695628 28 C 9.885563 4.426587 12.256479 2.431518 9.867169 29 C 9.051176 4.970840 11.038173 2.431243 8.620562 30 C 9.976766 5.237713 12.213627 2.813532 9.671292 31 C 11.193345 6.646525 13.486269 4.245917 10.733962 32 H 4.986678 4.229907 4.847637 5.704626 6.082909 33 H 3.212807 3.871121 6.152572 4.633064 3.882066 34 H 2.658148 4.642351 5.125871 6.040116 4.151326 35 H 6.441963 4.883770 5.769507 4.927684 6.570756 36 H 6.205530 5.795621 4.359813 6.424045 6.645253 37 H 7.051431 4.633139 5.967351 5.385285 7.643517 38 H 3.709967 5.718069 5.167909 5.629200 3.182080 39 H 4.733812 7.337601 3.378697 7.476995 4.359049 40 H 5.075418 8.535143 2.164662 10.006481 6.379543 41 H 5.829381 9.484967 2.145790 9.896390 5.632463 42 H 1.080850 6.991687 5.196258 8.194223 3.154959 43 H 7.673278 1.079819 9.861360 2.953571 8.536807 44 H 3.140449 8.543305 6.307214 8.497101 1.081040 45 H 9.046872 2.744147 11.396695 2.166607 9.473546 46 H 7.308858 4.047836 8.896057 2.148702 6.968587 47 H 10.748545 5.087279 13.247581 3.414328 10.789995 48 H 9.353644 5.911642 11.188444 3.414062 8.691054 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101090 7.535759 8.417274 33 H 5.733628 4.909811 6.823682 6.145415 7.008909 34 H 7.083195 6.476382 8.293745 7.780488 8.610067 35 H 6.262570 4.725523 7.206758 5.914060 7.064963 36 H 7.717630 6.398424 8.780446 7.641853 8.755376 37 H 6.541053 5.591883 7.645937 6.848146 7.787931 38 H 6.965586 5.254160 7.809374 6.323641 7.537079 39 H 8.870162 7.072756 9.756069 8.149026 9.442427 40 H 11.179341 10.263180 12.416461 11.595529 12.615825 41 H 11.280770 9.549405 12.217310 10.632517 11.929684 42 H 9.188326 8.482253 10.289084 9.661943 10.512519 43 H 2.932050 4.329679 4.271318 5.333235 5.317431 44 H 9.627892 8.110102 10.315995 8.910231 9.992721 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324206 3.271140 0.000000 34 H 9.969292 2.632000 1.779506 0.000000 35 H 8.310307 3.063918 4.262853 4.761370 0.000000 36 H 10.038571 2.504685 4.730625 4.559515 1.776004 37 H 9.102760 2.483430 4.864427 4.903142 1.774367 38 H 8.700185 4.050710 2.602131 3.472969 3.491865 39 H 10.592193 4.314121 4.552823 4.598602 3.559436 40 H 13.975277 4.506068 6.160856 4.660333 6.484497 41 H 13.077565 5.801475 6.627303 6.136238 5.586597 42 H 11.776164 4.948297 3.598869 2.560377 6.873852 43 H 6.655948 5.164323 4.722179 5.433223 5.936488 44 H 10.955850 7.016596 4.777118 5.203771 7.172627 45 H 4.590950 6.867876 5.948255 7.113261 6.724882 46 H 4.608234 5.582585 4.415907 5.965857 3.871664 47 H 2.679506 8.980836 7.715754 9.136422 8.224873 48 H 2.681522 8.061398 6.627443 8.296577 6.131055 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830394 0.000000 39 H 3.164184 4.713445 2.454641 0.000000 40 H 4.993426 6.183432 6.090262 4.956631 0.000000 41 H 4.535133 6.302392 4.815649 2.503486 4.302640 42 H 6.467756 7.226496 4.536984 5.388226 4.703637 43 H 6.827654 5.588287 6.718537 8.400809 9.375071 44 H 7.335233 8.394376 3.709958 4.758051 7.205003 45 H 8.026173 6.748404 7.500501 9.376272 11.218913 46 H 5.569735 4.982381 4.337258 6.054054 9.507602 47 H 9.765334 8.558201 8.841832 10.813943 13.319392 48 H 7.888254 7.263580 6.398494 8.119474 11.935409 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531269 7.666842 0.000000 44 H 5.920339 4.170250 9.359245 0.000000 45 H 11.718163 9.245992 2.271320 10.118257 0.000000 46 H 8.531372 7.927048 4.798477 7.359612 4.300288 47 H 13.268185 11.104803 4.721837 11.245027 2.456555 48 H 10.575629 10.055137 6.354241 8.860084 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6562908876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 -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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1280 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1351 330. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000091 -0.000000170 -0.000000455 2 9 0.000000072 -0.000000898 -0.000000028 3 9 0.000000113 -0.000000076 -0.000000096 4 8 -0.000000221 0.000000332 0.000000218 5 7 0.000000065 -0.000000572 0.000000781 6 7 0.000000009 0.000000408 -0.000000246 7 7 -0.000000444 -0.000000016 0.000001222 8 7 -0.000000268 -0.000000362 0.000001242 9 7 -0.000000041 0.000001232 0.000000065 10 6 0.000000054 -0.000000052 0.000000033 11 6 0.000000129 -0.000000179 -0.000000441 12 6 -0.000000040 -0.000000396 0.000000367 13 6 0.000000084 -0.000000075 -0.000000118 14 6 0.000000148 0.000000266 -0.000000791 15 6 0.000000131 -0.000000937 -0.000000632 16 6 0.000000054 -0.000000394 -0.000000382 17 6 -0.000000008 0.000000289 0.000000143 18 6 0.000000201 0.000000002 -0.000000260 19 6 0.000000060 -0.000000490 -0.000000160 20 6 0.000000007 0.000000314 0.000000035 21 6 -0.000000113 -0.000000717 0.000000905 22 6 0.000000272 -0.000001001 -0.000000692 23 6 -0.000000036 -0.000000108 -0.000000120 24 6 -0.000000010 0.000000222 -0.000000341 25 6 -0.000000342 0.000000089 0.000001272 26 6 -0.000000020 -0.000000063 -0.000000348 27 6 0.000000028 0.000000592 -0.000000045 28 6 0.000000083 0.000000265 -0.000000214 29 6 -0.000000177 0.000000811 -0.000000024 30 6 -0.000000052 0.000000709 -0.000000120 31 6 -0.000000186 0.000000946 0.000000082 32 1 0.000000240 -0.000000435 -0.000000597 33 1 -0.000000067 -0.000000416 0.000000378 34 1 0.000000075 -0.000000742 0.000000199 35 1 0.000000110 0.000000535 -0.000000682 36 1 0.000000173 0.000000296 -0.000000806 37 1 0.000000264 0.000000147 -0.000001111 38 1 -0.000000172 0.000000282 0.000000425 39 1 -0.000000068 0.000000642 0.000000116 40 1 0.000000116 -0.000000787 -0.000000253 41 1 -0.000000071 0.000000603 0.000000089 42 1 -0.000000128 -0.000001052 0.000000937 43 1 0.000000205 -0.000000838 -0.000000556 44 1 -0.000000399 0.000000159 0.000001631 45 1 0.000000140 -0.000000384 -0.000000416 46 1 -0.000000013 0.000000703 -0.000000065 47 1 0.000000070 0.000000122 -0.000000257 48 1 -0.000000119 0.000001193 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001631 RMS 0.000000478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000072 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 7.96D-11 DEPred=-1.67D-11 R=-4.77D+00 Trust test=-4.77D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.09316941D-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= 1.53843714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.006013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801136 2.573673 2 9 0 -3.571814 -1.088432 1.762075 3 9 0 -7.055754 -1.114353 -1.388155 4 8 0 -0.881492 0.248939 -1.298828 5 7 0 -2.097696 2.061157 0.693430 6 7 0 1.545450 -1.031312 0.247033 7 7 0 -1.780920 2.763221 -0.430093 8 7 0 -3.429268 3.811263 0.714024 9 7 0 8.644189 1.043173 -1.642084 10 6 0 -1.567085 -0.226787 -0.158138 11 6 0 -0.895876 -1.588492 0.252278 12 6 0 -1.417775 0.807713 0.993752 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813846 -2.555120 -0.943449 15 6 0 0.473756 -1.417739 0.869467 16 6 0 -3.985251 -0.883653 0.479316 17 6 0 -3.549055 -0.283562 -1.777166 18 6 0 2.657254 -1.002418 1.071297 19 6 0 -5.327666 -1.107731 0.209035 20 6 0 -4.888875 -0.495671 -2.100929 21 6 0 -3.082338 2.703243 1.354397 22 6 0 2.414601 -1.387435 2.368539 23 6 0 -5.757329 -0.904316 -1.097026 24 6 0 3.950184 -0.573003 0.507601 25 6 0 -2.610167 3.797927 -0.369604 26 6 0 5.138494 -0.616824 1.258697 27 6 0 4.007936 -0.103719 -0.816654 28 6 0 6.344641 -0.202537 0.711590 29 6 0 5.210074 0.312423 -1.373792 30 6 0 6.390326 0.267280 -0.612930 31 6 0 7.633467 0.695270 -1.181397 32 1 0 -1.542248 -2.027669 1.017403 33 1 0 -0.355616 1.018409 1.134294 34 1 0 -1.835899 0.425656 1.924259 35 1 0 -0.157224 -2.147938 -1.712952 36 1 0 -1.803881 -2.721149 -1.375102 37 1 0 -0.415025 -3.519416 -0.617066 38 1 0 -1.049492 1.210155 -1.366279 39 1 0 -2.849498 0.027229 -2.543516 40 1 0 -6.008125 -1.427820 0.988353 41 1 0 -5.258931 -0.349814 -3.109124 42 1 0 -3.501926 2.336902 2.280668 43 1 0 3.102667 -1.446901 3.198622 44 1 0 -2.616094 4.564911 -1.131408 45 1 0 5.127383 -0.983381 2.279600 46 1 0 3.094381 -0.069967 -1.398042 47 1 0 7.254721 -0.241953 1.300118 48 1 0 5.242798 0.674048 -2.395816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456577 0.000000 3 F 8.782204 4.697069 0.000000 4 O 4.676219 4.289000 6.323611 0.000000 5 N 5.154880 3.637986 6.244934 2.955060 0.000000 6 N 2.575969 5.337134 8.755652 3.149409 4.799495 7 N 6.022550 4.779972 6.616445 2.808075 1.362184 8 N 7.241507 5.012558 6.467785 4.820051 2.199176 9 N 9.388878 12.859346 15.849530 9.564896 11.039883 10 C 3.913953 2.906645 5.694401 1.413339 2.498281 11 C 2.854687 3.112908 6.392177 2.404639 3.867678 12 C 3.742954 2.970786 6.415187 2.419867 1.457260 13 C 5.059761 2.382020 4.151933 2.432294 2.947911 14 C 3.923032 4.132484 6.421448 2.827298 5.063365 15 C 1.768805 4.155939 7.866538 3.052216 4.329674 16 C 5.260099 1.363208 3.601203 3.752050 3.504371 17 C 6.303252 3.629678 3.624704 2.761930 3.702431 18 C 2.554503 6.267843 10.020177 4.439157 5.669024 19 C 6.559982 2.344210 2.353157 4.886990 4.550736 20 C 7.441398 4.124174 2.363510 4.154146 4.704943 21 C 6.039652 3.844813 6.154971 4.231659 1.348581 22 C 1.725638 6.024481 10.191906 5.195338 5.921116 23 C 7.526506 3.603447 1.347137 5.014430 5.039115 24 C 4.000753 7.643286 11.181128 5.223396 6.599257 25 C 7.163507 5.417133 6.703073 4.055501 2.099770 26 C 4.730119 8.737578 12.488116 6.597781 7.736508 27 C 4.997735 8.066729 11.124443 4.925786 6.651751 28 C 6.107512 10.011214 13.594518 7.514160 8.740578 29 C 6.318622 9.429614 12.348539 6.092358 7.793266 30 C 6.798876 10.330675 13.539090 7.304118 8.773318 31 C 8.227312 11.721943 14.801713 8.527458 10.003808 32 H 2.781434 2.357083 6.084374 3.314283 4.139080 33 H 3.353837 3.895744 7.470159 2.605516 2.077626 34 H 3.475199 2.309149 6.371075 3.366068 2.063576 35 H 4.395671 4.985759 6.983087 2.537929 5.222317 36 H 4.792831 3.953888 5.492189 3.110955 5.218774 37 H 3.807230 4.640615 7.104800 3.857834 5.974243 38 H 5.275991 4.629494 6.440419 0.978115 2.462791 39 H 6.519092 4.506057 4.508953 2.339113 3.896137 40 H 6.953449 2.578651 2.616023 5.858761 5.248942 41 H 8.398245 5.207735 2.602850 4.774688 5.501419 42 H 5.941732 3.465074 6.164505 4.902964 2.137105 43 H 2.458085 6.836729 11.150903 6.243113 6.754720 44 H 8.099230 6.422300 7.213220 4.654513 3.141266 45 H 4.460954 8.715210 12.723930 7.101432 7.999182 46 H 4.925314 7.447266 10.203729 3.989876 5.989459 47 H 6.807331 10.869397 14.586897 8.555317 9.650912 48 H 7.140769 9.904130 12.468686 6.236267 8.083958 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958192 2.263724 0.000000 9 N 7.633109 10.635336 12.608804 0.000000 10 C 3.240262 3.009956 4.531472 10.396394 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566554 2.446062 3.625695 10.404143 1.555421 13 C 4.692806 3.474083 4.457984 11.854982 1.542536 14 C 3.050494 5.429873 7.079441 10.143482 2.570062 15 C 1.298182 4.924718 6.526885 8.894939 2.576698 16 C 5.537545 4.357268 4.733544 12.950511 2.585603 17 C 5.532675 3.771445 4.794577 12.265955 2.559820 18 C 1.384325 6.010956 7.768199 6.884059 4.467455 19 C 6.873646 5.288871 5.296737 14.257130 3.879800 20 C 6.870252 4.803276 5.348279 13.628000 3.857593 21 C 6.048932 2.209455 1.325951 12.216635 3.628888 22 C 2.320137 6.531668 7.994666 7.797481 4.856442 23 C 7.426520 5.450455 5.562055 14.542817 4.347263 24 C 2.461847 6.697403 8.586077 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656260 4.163059 26 C 3.755693 7.883844 9.659770 4.843555 6.864717 27 C 2.838256 6.471447 8.542954 4.846807 5.615127 28 C 4.892332 8.724901 10.565978 3.518451 7.959423 29 C 4.226366 7.467997 9.551916 3.521239 6.906406 30 C 5.089077 8.545901 10.523548 2.596356 7.985696 31 C 6.487331 9.668069 11.648440 1.163970 9.303086 32 H 3.334677 5.010473 6.143778 10.966606 2.150742 33 H 2.933025 2.742839 4.174207 9.418353 2.165306 34 H 4.045907 3.318163 3.932662 11.087487 2.198709 35 H 2.826216 5.329315 7.218626 9.362323 2.845343 36 H 4.087161 5.565239 7.048314 11.108715 2.785483 37 H 3.283411 6.432119 8.037183 10.194961 3.518417 38 H 3.789548 1.955363 4.093502 9.699041 1.947386 39 H 5.312555 3.618572 5.026590 11.573658 2.720135 40 H 7.600215 6.119320 5.845832 15.090239 4.741282 41 H 7.617600 5.381892 5.939587 14.049532 4.727915 42 H 6.399729 3.239110 2.152532 12.829256 4.032850 43 H 3.362963 7.398792 8.745725 7.767970 5.879039 44 H 7.108887 2.106050 2.152872 11.809208 5.000805 45 H 4.118722 8.312888 9.932568 5.643975 7.164558 46 H 2.455534 5.721228 7.879263 5.665598 4.826099 47 H 5.858997 9.678197 11.442014 3.498389 8.941532 48 H 4.854203 7.586918 9.732315 3.503402 7.224488 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176883 3.117257 1.397962 3.856925 4.507794 17 C 3.586202 3.662134 1.400478 3.651907 4.947124 18 C 3.693102 4.459647 5.944432 4.303326 2.231790 19 C 4.458001 4.424020 2.457947 4.878292 5.847117 20 C 4.761920 4.829533 2.447150 4.710302 6.199296 21 C 4.941080 2.548307 3.663141 6.170619 5.464747 22 C 3.934240 4.625562 6.236000 4.770285 2.452552 23 C 5.091409 5.112155 2.804804 5.214093 6.554168 24 C 4.957893 5.563965 7.076569 5.360067 3.595841 25 C 5.686743 3.495986 4.290464 6.627011 6.184582 26 C 6.194403 6.714474 8.378524 6.636022 4.748972 27 C 5.233979 5.791945 7.081815 5.410639 4.130385 28 C 7.386265 7.832964 9.479925 7.714773 5.997410 29 C 6.598500 7.055421 8.351326 6.685477 5.518911 30 C 7.568435 7.989991 9.476286 7.744371 6.327921 31 C 8.945428 9.309614 10.775918 9.054212 7.741596 32 H 1.093659 2.838212 2.639254 2.157248 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587046 34 H 2.781359 1.089329 2.839847 4.260677 3.137706 35 H 2.172721 4.201323 3.570767 1.090451 2.756849 36 H 2.180768 4.267718 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762342 3.796262 3.771561 39 H 3.774077 3.895029 2.132920 3.656859 4.977992 40 H 5.167467 5.105776 3.433306 5.655369 6.482979 41 H 5.645316 5.738287 3.432396 5.414084 7.059274 42 H 5.129774 2.887603 3.960046 6.446129 5.647554 43 H 4.968837 5.511727 7.240145 5.807235 3.512405 44 H 6.537439 4.479823 5.093921 7.346991 7.024442 45 H 6.384030 6.906556 8.651702 6.939496 4.881944 46 H 4.577294 5.181753 6.231805 4.653695 3.718301 47 H 8.327266 8.741158 10.466010 8.688273 6.895608 48 H 7.057960 7.474642 8.593892 7.015685 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669889 6.866496 0.000000 19 C 1.387567 2.790647 8.032032 0.000000 20 C 2.761291 1.394608 8.201455 2.429627 0.000000 21 C 3.800900 4.352645 6.837762 4.569121 5.043402 22 C 6.691865 7.346468 1.374756 8.042661 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941563 7.844904 1.474387 9.298042 9.216256 25 C 4.952647 4.418291 7.270848 5.637828 5.159940 26 C 9.160859 9.208747 2.518005 10.530113 10.575910 27 C 8.135039 7.619910 2.489249 9.445292 8.997568 28 C 10.354927 10.202239 3.790253 11.718135 11.583957 29 C 9.456141 8.788643 3.771493 10.750169 10.157288 30 C 10.496201 10.022483 4.287724 11.826987 11.402483 31 C 11.842532 11.241079 5.720094 13.159601 12.612412 32 H 2.750741 3.857305 4.323177 3.978585 4.823994 33 H 4.149829 4.513289 3.628373 5.486151 5.771442 34 H 2.902045 4.139860 4.791176 4.181591 5.135333 35 H 4.588927 3.870986 4.121353 5.613336 5.026831 36 H 3.402004 3.024751 5.370347 4.186845 3.872565 37 H 4.571193 4.651743 4.315640 5.534682 5.600018 38 H 4.050794 2.940720 4.957542 5.114390 4.265022 39 H 3.355168 1.083173 6.667185 3.873757 2.151364 40 H 2.155750 3.873558 8.676211 1.082967 3.415447 41 H 3.845016 2.168451 8.975956 3.404313 1.083824 42 H 3.721618 4.830639 7.109791 4.414803 5.398656 43 H 7.612520 8.387922 2.218439 8.951156 9.636121 44 H 5.844302 4.979469 7.978425 6.428707 5.631607 45 H 9.289298 9.603523 2.749890 10.658834 10.943139 46 H 7.369379 6.657672 2.675478 8.636581 8.025438 47 H 11.288155 11.233564 4.665551 12.659245 12.613421 48 H 9.790286 8.865462 4.638582 11.031532 10.203235 21 22 23 24 25 21 C 0.000000 22 C 6.926649 0.000000 23 C 5.116594 8.889544 0.000000 24 C 7.804308 2.546449 9.844816 0.000000 25 C 2.096058 7.722286 5.704811 7.931754 0.000000 26 C 8.866458 3.040589 11.151279 1.406465 9.065491 27 C 7.928713 3.785775 9.802039 1.406135 7.695582 28 C 9.885580 4.426587 12.256478 2.431518 9.867182 29 C 9.051140 4.970837 11.038160 2.431243 8.620516 30 C 9.976756 5.237712 12.213620 2.813532 9.671275 31 C 11.193333 6.646523 13.486260 4.245917 10.733943 32 H 4.986679 4.229908 4.847643 5.704626 6.082911 33 H 3.212807 3.871117 6.152574 4.633060 3.882066 34 H 2.658149 4.642352 5.125876 6.040116 4.151327 35 H 6.441963 4.883771 5.769501 4.927685 6.570756 36 H 6.205533 5.795621 4.359812 6.424046 6.645260 37 H 7.051433 4.633138 5.967354 5.385283 7.643519 38 H 3.709967 5.718066 5.167903 5.629195 3.182080 39 H 4.733813 7.337594 3.378697 7.476982 4.359052 40 H 5.075421 8.535154 2.164661 10.006485 6.379545 41 H 5.829386 9.484964 2.145790 9.896379 5.632467 42 H 1.080850 6.991688 5.196264 8.194220 3.154959 43 H 7.673275 1.079819 9.861365 2.953570 8.536799 44 H 3.140449 8.543299 6.307217 8.497089 1.081039 45 H 9.046917 2.744149 11.396701 2.166607 9.473587 46 H 7.308795 4.047834 8.896040 2.148702 6.968513 47 H 10.748577 5.087279 13.247583 3.414328 10.790024 48 H 9.353589 5.911640 11.188427 3.414062 8.690985 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417274 33 H 5.733646 4.909781 6.823695 6.145389 7.008903 34 H 7.083212 6.476361 8.293758 7.780469 8.610064 35 H 6.262559 4.725541 7.206749 5.914076 7.064966 36 H 7.717619 6.398438 8.780438 7.641866 8.755378 37 H 6.541032 5.591905 7.645920 6.848165 7.787932 38 H 6.965595 5.254134 7.809381 6.323618 7.537071 39 H 8.870154 7.072736 9.756059 8.149005 9.442412 40 H 11.179352 10.263175 12.416470 11.595523 12.615826 41 H 11.280762 9.549387 12.217300 10.632497 11.929668 42 H 9.188349 8.482220 10.289102 9.661911 10.512511 43 H 2.932051 4.329675 4.271318 5.333231 5.317428 44 H 9.627908 8.110053 10.316006 8.910180 9.992701 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271139 0.000000 34 H 9.969288 2.632000 1.779506 0.000000 35 H 8.310310 3.063919 4.262854 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102762 2.483431 4.864426 4.903143 1.774367 38 H 8.700176 4.050710 2.602133 3.472970 3.491864 39 H 10.592176 4.314122 4.552820 4.598602 3.559428 40 H 13.975277 4.506076 6.160860 4.660339 6.484494 41 H 13.077548 5.801479 6.627302 6.136241 5.586587 42 H 11.776155 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722173 5.433223 5.936490 44 H 10.955827 7.016598 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948290 7.113293 6.724860 46 H 4.608234 5.582589 4.415854 5.965819 3.871701 47 H 2.679506 8.980833 7.715778 9.136445 8.224858 48 H 2.681522 8.061401 6.627405 8.296548 6.131081 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830394 0.000000 39 H 3.164188 4.713444 2.454633 0.000000 40 H 4.993424 6.183438 6.090258 4.956631 0.000000 41 H 4.535133 6.302392 4.815640 2.503486 4.302640 42 H 6.467757 7.226498 4.536983 5.388228 4.703642 43 H 6.827655 5.588288 6.718533 8.400802 9.375083 44 H 7.335240 8.394379 3.709959 4.758054 7.205004 45 H 8.026150 6.748365 7.500520 9.376268 11.218929 46 H 5.569763 4.982424 4.337212 6.054028 9.507590 47 H 9.765320 8.558175 8.841846 10.813936 13.319405 48 H 7.888276 7.263612 6.398458 8.119448 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531267 7.666841 0.000000 44 H 5.920344 4.170250 9.359235 0.000000 45 H 11.718159 9.246039 2.271326 10.118298 0.000000 46 H 8.531350 7.926991 4.798472 7.359533 4.300287 47 H 13.268177 11.104837 4.721839 11.245055 2.456556 48 H 10.575605 10.055087 6.354236 8.860007 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566376974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000001 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000332 -0.000001436 -0.000000738 2 9 0.000000191 -0.000000802 -0.000000415 3 9 -0.000000060 -0.000000111 -0.000000150 4 8 0.000000090 0.000000405 0.000000051 5 7 -0.000000365 -0.000000147 0.000000695 6 7 0.000000149 -0.000000359 -0.000000455 7 7 -0.000000037 -0.000000008 0.000000789 8 7 -0.000000339 -0.000000596 0.000001531 9 7 -0.000000219 0.000001176 0.000000154 10 6 -0.000000057 -0.000000087 -0.000000016 11 6 0.000000119 -0.000000106 -0.000000465 12 6 -0.000000040 -0.000000457 0.000000304 13 6 -0.000000078 -0.000000083 0.000000030 14 6 0.000000171 0.000000214 -0.000000773 15 6 0.000000114 0.000000476 -0.000000231 16 6 0.000000132 -0.000000530 0.000000113 17 6 -0.000000050 0.000000321 -0.000000022 18 6 0.000000035 -0.000000303 -0.000000478 19 6 0.000000105 -0.000000475 -0.000000159 20 6 -0.000000065 0.000000305 -0.000000014 21 6 -0.000000185 -0.000000715 0.000001119 22 6 0.000000058 -0.000000142 -0.000000294 23 6 0.000000107 -0.000000057 -0.000000076 24 6 0.000000106 0.000000050 -0.000000228 25 6 -0.000000229 -0.000000285 0.000001404 26 6 0.000000170 0.000000032 -0.000000304 27 6 -0.000000069 0.000000556 -0.000000200 28 6 -0.000000025 0.000000237 -0.000000227 29 6 0.000000021 0.000000885 -0.000000006 30 6 -0.000000042 0.000000681 -0.000000046 31 6 -0.000000026 0.000000987 -0.000000012 32 1 0.000000120 -0.000000469 -0.000000576 33 1 -0.000000053 -0.000000384 0.000000370 34 1 -0.000000041 -0.000000800 0.000000249 35 1 0.000000101 0.000000558 -0.000000643 36 1 0.000000152 0.000000320 -0.000000799 37 1 0.000000224 0.000000187 -0.000001097 38 1 -0.000000100 0.000000428 0.000000499 39 1 -0.000000113 0.000000572 0.000000139 40 1 0.000000144 -0.000000787 -0.000000253 41 1 -0.000000083 0.000000612 0.000000063 42 1 -0.000000124 -0.000000963 0.000000865 43 1 0.000000198 -0.000000772 -0.000000513 44 1 -0.000000395 0.000000178 0.000001572 45 1 0.000000135 -0.000000317 -0.000000466 46 1 -0.000000070 0.000000687 -0.000000098 47 1 0.000000034 0.000000142 -0.000000273 48 1 -0.000000142 0.000001179 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001572 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000077 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -5.28D-11 DEPred=-2.01D-11 R= 2.63D+00 Trust test= 2.63D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.21511851D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 -0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 -0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00623 0.00000 0.00000 0.00002 0.00002 0.00625 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00388 -0.00000 0.00000 -0.00001 -0.00001 -0.00390 D4 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D5 -2.78353 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.019561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801158 2.573660 2 9 0 -3.571802 -1.088438 1.762073 3 9 0 -7.055758 -1.114353 -1.388141 4 8 0 -0.881494 0.248949 -1.298833 5 7 0 -2.097699 2.061158 0.693434 6 7 0 1.545452 -1.031312 0.247028 7 7 0 -1.780926 2.763225 -0.430088 8 7 0 -3.429276 3.811260 0.714035 9 7 0 8.644197 1.043164 -1.642077 10 6 0 -1.567085 -0.226782 -0.158143 11 6 0 -0.895875 -1.588488 0.252267 12 6 0 -1.417776 0.807714 0.993751 13 6 0 -3.056457 -0.467851 -0.479200 14 6 0 -0.813844 -2.555110 -0.943464 15 6 0 0.473757 -1.417738 0.869459 16 6 0 -3.985246 -0.883654 0.479317 17 6 0 -3.549062 -0.283555 -1.777165 18 6 0 2.657255 -1.002421 1.071293 19 6 0 -5.327662 -1.107734 0.209042 20 6 0 -4.888883 -0.495665 -2.100922 21 6 0 -3.082341 2.703239 1.354405 22 6 0 2.414600 -1.387443 2.368534 23 6 0 -5.757332 -0.904315 -1.097016 24 6 0 3.950186 -0.573006 0.507601 25 6 0 -2.610176 3.797928 -0.369595 26 6 0 5.138488 -0.616788 1.258713 27 6 0 4.007948 -0.103759 -0.816667 28 6 0 6.344636 -0.202503 0.711607 29 6 0 5.210088 0.312381 -1.373803 30 6 0 6.390332 0.267274 -0.612926 31 6 0 7.633475 0.695262 -1.181392 32 1 0 -1.542248 -2.027668 1.017390 33 1 0 -0.355616 1.018411 1.134292 34 1 0 -1.835898 0.425653 1.924257 35 1 0 -0.157219 -2.147926 -1.712964 36 1 0 -1.803878 -2.721135 -1.375119 37 1 0 -0.415026 -3.519408 -0.617084 38 1 0 -1.049492 1.210166 -1.366278 39 1 0 -2.849509 0.027240 -2.543517 40 1 0 -6.008117 -1.427827 0.988362 41 1 0 -5.258944 -0.349805 -3.109115 42 1 0 -3.501926 2.336895 2.280675 43 1 0 3.102665 -1.446916 3.198617 44 1 0 -2.616107 4.564914 -1.131398 45 1 0 5.127369 -0.983310 2.279628 46 1 0 3.094400 -0.070035 -1.398067 47 1 0 7.254709 -0.241890 1.300147 48 1 0 5.242820 0.673977 -2.395837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456567 0.000000 3 F 8.782197 4.697070 0.000000 4 O 4.676227 4.288998 6.323615 0.000000 5 N 5.154893 3.637984 6.244931 2.955060 0.000000 6 N 2.575969 5.337126 8.755654 3.149416 4.799500 7 N 6.022564 4.779970 6.616444 2.808074 1.362184 8 N 7.241521 5.012558 6.467780 4.820050 2.199176 9 N 9.388879 12.859339 15.849541 9.564904 11.039894 10 C 3.913959 2.906642 5.694401 1.413340 2.498280 11 C 2.854686 3.112901 6.392175 2.404640 3.867677 12 C 3.742966 2.970782 6.415185 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432296 2.947910 14 C 3.923026 4.132480 6.421449 2.827298 5.063364 15 C 1.768805 4.155929 7.866536 3.052219 4.329675 16 C 5.260093 1.363207 3.601203 3.752051 3.504368 17 C 6.303254 3.629678 3.624705 2.761934 3.702430 18 C 2.554503 6.267833 10.020178 4.439163 5.669029 19 C 6.559974 2.344210 2.353157 4.886992 4.550733 20 C 7.441397 4.124174 2.363510 4.154150 4.704941 21 C 6.039664 3.844812 6.154966 4.231659 1.348581 22 C 1.725638 6.024467 10.191901 5.195343 5.921119 23 C 7.526501 3.603447 1.347137 5.014434 5.039112 24 C 4.000754 7.643277 11.181131 5.223404 6.599263 25 C 7.163521 5.417131 6.703069 4.055500 2.099770 26 C 4.730119 8.737561 12.488115 6.597781 7.736494 27 C 4.997736 8.066729 11.124454 4.925803 6.651782 28 C 6.107512 10.011199 13.594520 7.514162 8.740568 29 C 6.318624 9.429613 12.348552 6.092373 7.793295 30 C 6.798877 10.330668 13.539098 7.304126 8.773328 31 C 8.227313 11.721936 14.801723 8.527466 10.003819 32 H 2.781433 2.357074 6.084367 3.314283 4.139079 33 H 3.353853 3.895738 7.470157 2.605516 2.077627 34 H 3.475209 2.309142 6.371070 3.366068 2.063575 35 H 4.395665 4.985757 6.983095 2.537930 5.222318 36 H 4.792826 3.953888 5.492191 3.110950 5.218771 37 H 3.807221 4.640608 7.104796 3.857835 5.974242 38 H 5.276000 4.629493 6.440427 0.978115 2.462791 39 H 6.519098 4.506057 4.508953 2.339119 3.896138 40 H 6.953437 2.578652 2.616024 5.858763 5.248940 41 H 8.398246 5.207735 2.602850 4.774694 5.501417 42 H 5.941743 3.465074 6.164499 4.902964 2.137105 43 H 2.458085 6.836715 11.150896 6.243119 6.754726 44 H 8.099245 6.422298 7.213216 4.654511 3.141266 45 H 4.460954 8.715187 12.723925 7.101428 7.999151 46 H 4.925316 7.447274 10.203745 3.989904 5.989512 47 H 6.807331 10.869378 14.586897 8.555316 9.650890 48 H 7.140771 9.904135 12.468704 6.236288 8.084002 6 7 8 9 10 6 N 0.000000 7 N 5.091345 0.000000 8 N 6.958197 2.263725 0.000000 9 N 7.633109 10.635353 12.608821 0.000000 10 C 3.240266 3.009954 4.531471 10.396399 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566557 2.446062 3.625694 10.404149 1.555421 13 C 4.692809 3.474082 4.457980 11.854989 1.542537 14 C 3.050493 5.429870 7.079439 10.143479 2.570061 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733541 12.950513 2.585602 17 C 5.532682 3.771444 4.794573 12.265969 2.559821 18 C 1.384325 6.010964 7.768205 6.884059 4.467458 19 C 6.873644 5.288870 5.296733 14.257134 3.879799 20 C 6.870259 4.803275 5.348274 13.628015 3.857594 21 C 6.048936 2.209456 1.325951 12.216647 3.628887 22 C 2.320137 6.531674 7.994670 7.797483 4.856444 23 C 7.426522 5.450454 5.562050 14.542827 4.347263 24 C 2.461847 6.697413 8.586085 5.409885 5.568067 25 C 6.400862 1.327376 1.358438 11.656280 4.163057 26 C 3.755695 7.883833 9.659754 4.843554 6.864714 27 C 2.838254 6.471484 8.542993 4.846807 5.615139 28 C 4.892333 8.724894 10.565967 3.518451 7.959421 29 C 4.226365 7.468033 9.551954 3.521239 6.906418 30 C 5.089077 8.545915 10.523562 2.596356 7.985700 31 C 6.487330 9.668085 11.648456 1.163970 9.303091 32 H 3.334677 5.010471 6.143776 10.966605 2.150741 33 H 2.933030 2.742840 4.174207 9.418359 2.165306 34 H 4.045908 3.318163 3.932661 11.087491 2.198709 35 H 2.826214 5.329315 7.218627 9.362319 2.845344 36 H 4.087160 5.565233 7.048309 11.108712 2.785480 37 H 3.283411 6.432117 8.037180 10.194960 3.518417 38 H 3.789553 1.955362 4.093502 9.699050 1.947386 39 H 5.312565 3.618572 5.026587 11.573676 2.720137 40 H 7.600211 6.119319 5.845828 15.090239 4.741281 41 H 7.617608 5.381891 5.939581 14.049552 4.727916 42 H 6.399732 3.239110 2.152531 12.829265 4.032850 43 H 3.362963 7.398801 8.745731 7.767973 5.879042 44 H 7.108895 2.106050 2.152872 11.809233 5.000802 45 H 4.118725 8.312859 9.932530 5.643974 7.164550 46 H 2.455531 5.721289 7.879325 5.665598 4.826119 47 H 5.858999 9.678179 11.441988 3.498389 8.941527 48 H 4.854201 7.586971 9.732373 3.503402 7.224503 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176879 3.117254 1.397962 3.856924 4.507789 17 C 3.586202 3.662134 1.400478 3.651909 4.947126 18 C 3.693103 4.459650 5.944434 4.303326 2.231790 19 C 4.457997 4.424017 2.457947 4.878292 5.847112 20 C 4.761919 4.829533 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663139 6.170617 5.464747 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091407 5.112152 2.804804 5.214094 6.554166 24 C 4.957893 5.563968 7.076573 5.360066 3.595841 25 C 5.686741 3.495985 4.290461 6.627008 6.184583 26 C 6.194406 6.714462 8.378522 6.636032 4.748974 27 C 5.233977 5.791967 7.081826 5.410626 4.130384 28 C 7.386267 7.832955 9.479925 7.714781 5.997410 29 C 6.598499 7.055441 8.351338 6.685466 5.518910 30 C 7.568436 7.989996 9.476292 7.744369 6.327922 31 C 8.945428 9.309620 10.775924 9.054210 7.741596 32 H 1.093659 2.838212 2.639250 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587048 34 H 2.781358 1.089330 2.839844 4.260676 3.137705 35 H 2.172721 4.201323 3.570771 1.090451 2.756848 36 H 2.180768 4.267716 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038337 1.093366 2.723374 38 H 3.236626 2.422258 2.762346 3.796262 3.771562 39 H 3.774079 3.895030 2.132920 3.656861 4.977997 40 H 5.167462 5.105772 3.433306 5.655368 6.482972 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511731 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093917 7.346987 7.024444 45 H 6.384034 6.906531 8.651695 6.939516 4.881947 46 H 4.577291 5.181792 6.231823 4.653669 3.718299 47 H 8.327268 8.741141 10.466006 8.688287 6.895609 48 H 7.057958 7.474672 8.593908 7.015665 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866502 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800897 4.352642 6.837766 4.569118 5.043398 22 C 6.691858 7.346471 1.374757 8.042653 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844913 1.474387 9.298040 9.216264 25 C 4.952644 4.418288 7.270856 5.637825 5.159936 26 C 9.160851 9.208752 2.518006 10.530106 10.575915 27 C 8.135046 7.619927 2.489249 9.445299 8.997583 28 C 10.354921 10.202245 3.790254 11.718130 11.583964 29 C 9.456147 8.788660 3.771493 10.750177 10.157305 30 C 10.496202 10.022495 4.287725 11.826989 11.402495 31 C 11.842533 11.241092 5.720094 13.159604 12.612426 32 H 2.750733 3.857301 4.323177 3.978577 4.823989 33 H 4.149826 4.513291 3.628378 5.486148 5.771442 34 H 2.902039 4.139858 4.791176 4.181585 5.135329 35 H 4.588929 3.870994 4.121351 5.613340 5.026840 36 H 3.402005 3.024748 5.370346 4.186847 3.872565 37 H 4.571188 4.651743 4.315641 5.534677 5.600017 38 H 4.050797 2.940728 4.957546 5.114395 4.265031 39 H 3.355168 1.083172 6.667196 3.873757 2.151364 40 H 2.155750 3.873558 8.676204 1.082967 3.415448 41 H 3.845016 2.168451 8.975964 3.404313 1.083824 42 H 3.721616 4.830636 7.109793 4.414798 5.398652 43 H 7.612512 8.387925 2.218439 8.951146 9.636121 44 H 5.844300 4.979465 7.978435 6.428705 5.631603 45 H 9.289284 9.603524 2.749891 10.658822 10.943140 46 H 7.369392 6.657694 2.675478 8.636594 8.025458 47 H 11.288145 11.233568 4.665551 12.659237 12.613426 48 H 9.790298 8.865484 4.638583 11.031545 10.203256 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116589 8.889539 0.000000 24 C 7.804313 2.546449 9.844820 0.000000 25 C 2.096058 7.722292 5.704807 7.931765 0.000000 26 C 8.866440 3.040588 11.151278 1.406466 9.065478 27 C 7.928745 3.785777 9.802050 1.406135 7.695623 28 C 9.885567 4.426587 12.256479 2.431518 9.867174 29 C 9.051171 4.970839 11.038173 2.431243 8.620557 30 C 9.976766 5.237713 12.213628 2.813532 9.671292 31 C 11.193344 6.646524 13.486269 4.245917 10.733962 32 H 4.986678 4.229907 4.847636 5.704626 6.082909 33 H 3.212807 3.871122 6.152572 4.633064 3.882066 34 H 2.658148 4.642352 5.125870 6.040116 4.151326 35 H 6.441963 4.883770 5.769508 4.927684 6.570755 36 H 6.205530 5.795621 4.359813 6.424045 6.645253 37 H 7.051431 4.633138 5.967351 5.385285 7.643517 38 H 3.709967 5.718069 5.167910 5.629201 3.182079 39 H 4.733812 7.337602 3.378697 7.476996 4.359049 40 H 5.075417 8.535142 2.164662 10.006481 6.379543 41 H 5.829382 9.484967 2.145790 9.896390 5.632463 42 H 1.080850 6.991687 5.196258 8.194223 3.154959 43 H 7.673279 1.079819 9.861360 2.953571 8.536808 44 H 3.140449 8.543307 6.307213 8.497103 1.081040 45 H 9.046879 2.744147 11.396696 2.166607 9.473554 46 H 7.308850 4.047836 8.896056 2.148702 6.968579 47 H 10.748551 5.087279 13.247582 3.414328 10.790002 48 H 9.353637 5.911642 11.188444 3.414062 8.691046 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535760 8.417274 33 H 5.733632 4.909807 6.823685 6.145411 7.008908 34 H 7.083197 6.476379 8.293747 7.780485 8.610066 35 H 6.262568 4.725525 7.206756 5.914062 7.064963 36 H 7.717629 6.398426 8.780445 7.641854 8.755376 37 H 6.541050 5.591887 7.645935 6.848149 7.787932 38 H 6.965589 5.254158 7.809377 6.323639 7.537079 39 H 8.870164 7.072757 9.756070 8.149026 9.442428 40 H 11.179341 10.263179 12.416461 11.595528 12.615824 41 H 11.280771 9.549406 12.217311 10.632517 11.929685 42 H 9.188329 8.482248 10.289087 9.661939 10.512518 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627897 8.110098 10.316000 8.910226 9.992721 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324205 3.271141 0.000000 34 H 9.969291 2.632000 1.779506 0.000000 35 H 8.310307 3.063918 4.262853 4.761370 0.000000 36 H 10.038572 2.504685 4.730625 4.559515 1.776004 37 H 9.102761 2.483429 4.864427 4.903141 1.774367 38 H 8.700185 4.050710 2.602130 3.472969 3.491865 39 H 10.592194 4.314121 4.552823 4.598602 3.559436 40 H 13.975276 4.506067 6.160856 4.660332 6.484497 41 H 13.077566 5.801474 6.627303 6.136238 5.586598 42 H 11.776163 4.948297 3.598869 2.560377 6.873852 43 H 6.655948 5.164323 4.722180 5.433223 5.936487 44 H 10.955850 7.016595 4.777118 5.203771 7.172627 45 H 4.590950 6.867875 5.948261 7.113266 6.724878 46 H 4.608234 5.582586 4.415899 5.965851 3.871669 47 H 2.679506 8.980836 7.715758 9.136425 8.224871 48 H 2.681522 8.061398 6.627438 8.296573 6.131058 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830394 0.000000 39 H 3.164184 4.713444 2.454642 0.000000 40 H 4.993427 6.183432 6.090263 4.956631 0.000000 41 H 4.535132 6.302392 4.815650 2.503486 4.302640 42 H 6.467756 7.226496 4.536983 5.388227 4.703637 43 H 6.827654 5.588287 6.718538 8.400810 9.375070 44 H 7.335232 8.394376 3.709958 4.758051 7.205002 45 H 8.026169 6.748398 7.500505 9.376274 11.218913 46 H 5.569739 4.982388 4.337253 6.054054 9.507600 47 H 9.765332 8.558198 8.841835 10.813945 13.319392 48 H 7.888257 7.263585 6.398490 8.119474 11.935408 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531270 7.666842 0.000000 44 H 5.920339 4.170250 9.359246 0.000000 45 H 11.718164 9.245999 2.271321 10.118266 0.000000 46 H 8.531372 7.927041 4.798476 7.359603 4.300288 47 H 13.268186 11.104809 4.721838 11.245035 2.456555 48 H 10.575629 10.055130 6.354240 8.860076 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563046728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 -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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 44. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3506 3076. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3519 3283. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000072 -0.000000085 -0.000000412 2 9 0.000000054 -0.000000904 -0.000000005 3 9 0.000000126 -0.000000072 -0.000000093 4 8 -0.000000238 0.000000296 0.000000221 5 7 0.000000065 -0.000000613 0.000000847 6 7 -0.000000016 0.000000459 -0.000000236 7 7 -0.000000442 -0.000000004 0.000001195 8 7 -0.000000227 -0.000000403 0.000001227 9 7 -0.000000077 0.000001218 0.000000082 10 6 0.000000072 -0.000000065 0.000000045 11 6 0.000000120 -0.000000192 -0.000000444 12 6 -0.000000036 -0.000000407 0.000000371 13 6 0.000000100 -0.000000078 -0.000000126 14 6 0.000000155 0.000000267 -0.000000794 15 6 0.000000169 -0.000001018 -0.000000685 16 6 0.000000017 -0.000000394 -0.000000399 17 6 -0.000000016 0.000000291 0.000000135 18 6 0.000000158 0.000000027 -0.000000260 19 6 0.000000061 -0.000000485 -0.000000175 20 6 0.000000000 0.000000311 0.000000047 21 6 -0.000000141 -0.000000671 0.000000885 22 6 0.000000288 -0.000001078 -0.000000693 23 6 -0.000000033 -0.000000114 -0.000000104 24 6 -0.000000001 0.000000229 -0.000000311 25 6 -0.000000383 0.000000140 0.000001290 26 6 0.000000011 -0.000000061 -0.000000346 27 6 0.000000016 0.000000599 -0.000000069 28 6 0.000000072 0.000000273 -0.000000226 29 6 -0.000000150 0.000000810 -0.000000030 30 6 -0.000000051 0.000000703 -0.000000097 31 6 -0.000000145 0.000000963 0.000000060 32 1 0.000000250 -0.000000430 -0.000000590 33 1 -0.000000047 -0.000000412 0.000000380 34 1 0.000000078 -0.000000739 0.000000197 35 1 0.000000111 0.000000535 -0.000000686 36 1 0.000000171 0.000000297 -0.000000806 37 1 0.000000265 0.000000148 -0.000001111 38 1 -0.000000179 0.000000303 0.000000410 39 1 -0.000000053 0.000000651 0.000000113 40 1 0.000000120 -0.000000786 -0.000000255 41 1 -0.000000068 0.000000604 0.000000087 42 1 -0.000000117 -0.000001058 0.000000929 43 1 0.000000207 -0.000000845 -0.000000557 44 1 -0.000000393 0.000000159 0.000001628 45 1 0.000000136 -0.000000385 -0.000000416 46 1 -0.000000024 0.000000701 -0.000000070 47 1 0.000000064 0.000000122 -0.000000259 48 1 -0.000000122 0.000001194 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001628 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000082 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 1.91D-11 DEPred=-2.02D-11 R=-9.46D-01 Trust test=-9.46D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.41473287D-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= 1.53843714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 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 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.325645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801136 2.573674 2 9 0 -3.571815 -1.088431 1.762076 3 9 0 -7.055754 -1.114352 -1.388156 4 8 0 -0.881492 0.248938 -1.298828 5 7 0 -2.097696 2.061157 0.693429 6 7 0 1.545449 -1.031313 0.247034 7 7 0 -1.780919 2.763220 -0.430093 8 7 0 -3.429267 3.811263 0.714023 9 7 0 8.644188 1.043176 -1.642084 10 6 0 -1.567085 -0.226788 -0.158137 11 6 0 -0.895876 -1.588493 0.252279 12 6 0 -1.417775 0.807713 0.993752 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813846 -2.555121 -0.943448 15 6 0 0.473756 -1.417740 0.869468 16 6 0 -3.985251 -0.883652 0.479316 17 6 0 -3.549054 -0.283563 -1.777166 18 6 0 2.657254 -1.002418 1.071297 19 6 0 -5.327667 -1.107730 0.209035 20 6 0 -4.888874 -0.495672 -2.100929 21 6 0 -3.082337 2.703243 1.354396 22 6 0 2.414601 -1.387436 2.368539 23 6 0 -5.757329 -0.904316 -1.097026 24 6 0 3.950184 -0.573003 0.507602 25 6 0 -2.610165 3.797927 -0.369605 26 6 0 5.138494 -0.616826 1.258696 27 6 0 4.007935 -0.103716 -0.816653 28 6 0 6.344641 -0.202538 0.711589 29 6 0 5.210073 0.312427 -1.373791 30 6 0 6.390326 0.267281 -0.612930 31 6 0 7.633466 0.695272 -1.181397 32 1 0 -1.542248 -2.027669 1.017405 33 1 0 -0.355615 1.018408 1.134294 34 1 0 -1.835899 0.425656 1.924260 35 1 0 -0.157225 -2.147940 -1.712951 36 1 0 -1.803881 -2.721150 -1.375100 37 1 0 -0.415026 -3.519417 -0.617065 38 1 0 -1.049491 1.210153 -1.366279 39 1 0 -2.849497 0.027228 -2.543515 40 1 0 -6.008126 -1.427819 0.988353 41 1 0 -5.258930 -0.349815 -3.109125 42 1 0 -3.501925 2.336903 2.280667 43 1 0 3.102668 -1.446902 3.198622 44 1 0 -2.616092 4.564911 -1.131410 45 1 0 5.127383 -0.983385 2.279598 46 1 0 3.094380 -0.069962 -1.398040 47 1 0 7.254721 -0.241957 1.300116 48 1 0 5.242796 0.674054 -2.395814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456579 0.000000 3 F 8.782205 4.697069 0.000000 4 O 4.676219 4.289001 6.323610 0.000000 5 N 5.154880 3.637986 6.244934 2.955060 0.000000 6 N 2.575969 5.337135 8.755652 3.149408 4.799494 7 N 6.022550 4.779973 6.616445 2.808075 1.362184 8 N 7.241508 5.012558 6.467785 4.820051 2.199176 9 N 9.388878 12.859346 15.849529 9.564895 11.039881 10 C 3.913953 2.906646 5.694401 1.413339 2.498281 11 C 2.854687 3.112908 6.392177 2.404639 3.867678 12 C 3.742954 2.970787 6.415187 2.419867 1.457260 13 C 5.059762 2.382020 4.151933 2.432294 2.947912 14 C 3.923032 4.132485 6.421448 2.827298 5.063365 15 C 1.768805 4.155940 7.866539 3.052215 4.329674 16 C 5.260099 1.363208 3.601203 3.752050 3.504371 17 C 6.303252 3.629678 3.624704 2.761929 3.702431 18 C 2.554503 6.267844 10.020177 4.439156 5.669023 19 C 6.559983 2.344210 2.353157 4.886990 4.550736 20 C 7.441398 4.124174 2.363510 4.154145 4.704943 21 C 6.039652 3.844813 6.154971 4.231659 1.348581 22 C 1.725638 6.024482 10.191907 5.195338 5.921116 23 C 7.526506 3.603447 1.347137 5.014430 5.039115 24 C 4.000754 7.643287 11.181128 5.223396 6.599256 25 C 7.163507 5.417133 6.703073 4.055502 2.099770 26 C 4.730119 8.737579 12.488116 6.597780 7.736508 27 C 4.997735 8.066729 11.124442 4.925784 6.651748 28 C 6.107512 10.011215 13.594517 7.514160 8.740577 29 C 6.318622 9.429614 12.348538 6.092357 7.793262 30 C 6.798876 10.330675 13.539089 7.304117 8.773316 31 C 8.227312 11.721943 14.801712 8.527457 10.003806 32 H 2.781434 2.357084 6.084375 3.314283 4.139080 33 H 3.353837 3.895744 7.470159 2.605516 2.077626 34 H 3.475200 2.309149 6.371076 3.366068 2.063576 35 H 4.395671 4.985760 6.983087 2.537929 5.222317 36 H 4.792831 3.953888 5.492189 3.110955 5.218774 37 H 3.807230 4.640616 7.104800 3.857834 5.974243 38 H 5.275991 4.629494 6.440419 0.978115 2.462791 39 H 6.519092 4.506058 4.508953 2.339112 3.896137 40 H 6.953450 2.578651 2.616023 5.858761 5.248943 41 H 8.398246 5.207735 2.602850 4.774687 5.501419 42 H 5.941733 3.465074 6.164505 4.902964 2.137105 43 H 2.458085 6.836731 11.150904 6.243113 6.754721 44 H 8.099230 6.422300 7.213220 4.654513 3.141266 45 H 4.460954 8.715212 12.723930 7.101432 7.999183 46 H 4.925314 7.447266 10.203728 3.989874 5.989454 47 H 6.807331 10.869398 14.586897 8.555317 9.650912 48 H 7.140769 9.904129 12.468685 6.236265 8.083953 6 7 8 9 10 6 N 0.000000 7 N 5.091336 0.000000 8 N 6.958191 2.263724 0.000000 9 N 7.633109 10.635333 12.608800 0.000000 10 C 3.240262 3.009956 4.531472 10.396393 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566553 2.446062 3.625695 10.404142 1.555421 13 C 4.692806 3.474084 4.457984 11.854981 1.542536 14 C 3.050494 5.429873 7.079441 10.143482 2.570062 15 C 1.298182 4.924718 6.526885 8.894939 2.576698 16 C 5.537545 4.357269 4.733544 12.950511 2.585603 17 C 5.532674 3.771445 4.794577 12.265954 2.559820 18 C 1.384325 6.010955 7.768199 6.884059 4.467455 19 C 6.873646 5.288872 5.296737 14.257130 3.879800 20 C 6.870252 4.803276 5.348279 13.627999 3.857593 21 C 6.048931 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531668 7.994667 7.797481 4.856442 23 C 7.426520 5.450455 5.562055 14.542816 4.347263 24 C 2.461847 6.697402 8.586075 5.409885 5.568063 25 C 6.400854 1.327376 1.358438 11.656257 4.163059 26 C 3.755693 7.883844 9.659770 4.843555 6.864717 27 C 2.838256 6.471443 8.542950 4.846807 5.615126 28 C 4.892332 8.724900 10.565977 3.518451 7.959423 29 C 4.226366 7.467992 9.551911 3.521239 6.906405 30 C 5.089077 8.545898 10.523545 2.596356 7.985695 31 C 6.487331 9.668067 11.648437 1.163970 9.303086 32 H 3.334677 5.010473 6.143778 10.966606 2.150742 33 H 2.933024 2.742839 4.174207 9.418351 2.165306 34 H 4.045906 3.318163 3.932662 11.087486 2.198709 35 H 2.826216 5.329315 7.218626 9.362323 2.845343 36 H 4.087161 5.565239 7.048314 11.108716 2.785483 37 H 3.283412 6.432119 8.037183 10.194962 3.518417 38 H 3.789547 1.955364 4.093502 9.699039 1.947386 39 H 5.312554 3.618572 5.026590 11.573656 2.720135 40 H 7.600215 6.119320 5.845832 15.090238 4.741282 41 H 7.617599 5.381892 5.939587 14.049530 4.727915 42 H 6.399728 3.239110 2.152532 12.829254 4.032850 43 H 3.362963 7.398792 8.745725 7.767970 5.879039 44 H 7.108885 2.106050 2.152872 11.809204 5.000805 45 H 4.118721 8.312889 9.932570 5.643975 7.164559 46 H 2.455534 5.721222 7.879257 5.665598 4.826097 47 H 5.858997 9.678197 11.442015 3.498389 8.941532 48 H 4.854204 7.586912 9.732309 3.503402 7.224486 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176883 3.117258 1.397962 3.856926 4.507795 17 C 3.586202 3.662134 1.400478 3.651907 4.947124 18 C 3.693102 4.459647 5.944432 4.303327 2.231790 19 C 4.458001 4.424020 2.457947 4.878292 5.847118 20 C 4.761920 4.829533 2.447150 4.710302 6.199296 21 C 4.941080 2.548307 3.663141 6.170619 5.464747 22 C 3.934240 4.625562 6.236001 4.770285 2.452552 23 C 5.091409 5.112155 2.804804 5.214093 6.554169 24 C 4.957893 5.563964 7.076569 5.360067 3.595841 25 C 5.686743 3.495986 4.290464 6.627011 6.184582 26 C 6.194403 6.714474 8.378524 6.636021 4.748972 27 C 5.233979 5.791942 7.081814 5.410641 4.130385 28 C 7.386265 7.832964 9.479925 7.714773 5.997410 29 C 6.598500 7.055419 8.351325 6.685478 5.518911 30 C 7.568435 7.989989 9.476286 7.744371 6.327921 31 C 8.945428 9.309613 10.775917 9.054212 7.741596 32 H 1.093659 2.838212 2.639254 2.157248 2.111439 33 H 2.804597 1.091938 3.479494 4.158978 2.587046 34 H 2.781359 1.089329 2.839847 4.260677 3.137706 35 H 2.172721 4.201323 3.570766 1.090451 2.756849 36 H 2.180768 4.267718 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038340 1.093366 2.723373 38 H 3.236626 2.422260 2.762342 3.796262 3.771561 39 H 3.774077 3.895029 2.132920 3.656859 4.977991 40 H 5.167467 5.105776 3.433306 5.655370 6.482980 41 H 5.645316 5.738287 3.432396 5.414084 7.059274 42 H 5.129774 2.887603 3.960046 6.446129 5.647554 43 H 4.968837 5.511728 7.240145 5.807235 3.512405 44 H 6.537439 4.479823 5.093922 7.346991 7.024442 45 H 6.384029 6.906557 8.651702 6.939495 4.881944 46 H 4.577295 5.181749 6.231803 4.653697 3.718301 47 H 8.327266 8.741159 10.466010 8.688273 6.895608 48 H 7.057961 7.474639 8.593891 7.015686 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669889 6.866495 0.000000 19 C 1.387567 2.790647 8.032032 0.000000 20 C 2.761291 1.394608 8.201455 2.429627 0.000000 21 C 3.800900 4.352645 6.837761 4.569122 5.043402 22 C 6.691866 7.346468 1.374756 8.042662 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941563 7.844903 1.474387 9.298042 9.216255 25 C 4.952647 4.418292 7.270847 5.637828 5.159940 26 C 9.160860 9.208747 2.518005 10.530113 10.575910 27 C 8.135039 7.619909 2.489249 9.445291 8.997567 28 C 10.354928 10.202238 3.790253 11.718135 11.583956 29 C 9.456140 8.788641 3.771493 10.750169 10.157287 30 C 10.496201 10.022482 4.287724 11.826987 11.402482 31 C 11.842532 11.241077 5.720094 13.159600 12.612410 32 H 2.750741 3.857305 4.323177 3.978586 4.823995 33 H 4.149830 4.513289 3.628372 5.486152 5.771442 34 H 2.902045 4.139860 4.791175 4.181592 5.135333 35 H 4.588927 3.870986 4.121353 5.613336 5.026831 36 H 3.402004 3.024751 5.370347 4.186845 3.872566 37 H 4.571194 4.651744 4.315640 5.534683 5.600019 38 H 4.050794 2.940720 4.957541 5.114390 4.265022 39 H 3.355168 1.083173 6.667184 3.873757 2.151364 40 H 2.155750 3.873558 8.676212 1.082967 3.415447 41 H 3.845016 2.168451 8.975956 3.404313 1.083824 42 H 3.721618 4.830639 7.109791 4.414803 5.398656 43 H 7.612520 8.387922 2.218439 8.951157 9.636121 44 H 5.844303 4.979470 7.978424 6.428708 5.631607 45 H 9.289299 9.603523 2.749890 10.658835 10.943139 46 H 7.369378 6.657670 2.675478 8.636580 8.025436 47 H 11.288156 11.233564 4.665551 12.659246 12.613421 48 H 9.790285 8.865460 4.638583 11.031531 10.203233 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116594 8.889544 0.000000 24 C 7.804306 2.546449 9.844816 0.000000 25 C 2.096058 7.722286 5.704811 7.931752 0.000000 26 C 8.866458 3.040589 11.151279 1.406465 9.065491 27 C 7.928709 3.785775 9.802038 1.406135 7.695578 28 C 9.885579 4.426587 12.256478 2.431518 9.867181 29 C 9.051136 4.970837 11.038159 2.431243 8.620512 30 C 9.976754 5.237712 12.213619 2.813532 9.671272 31 C 11.193330 6.646523 13.486260 4.245917 10.733940 32 H 4.986679 4.229908 4.847644 5.704626 6.082912 33 H 3.212807 3.871117 6.152574 4.633059 3.882066 34 H 2.658149 4.642353 5.125876 6.040115 4.151327 35 H 6.441963 4.883771 5.769500 4.927685 6.570756 36 H 6.205533 5.795621 4.359812 6.424046 6.645260 37 H 7.051433 4.633137 5.967354 5.385284 7.643520 38 H 3.709967 5.718066 5.167902 5.629194 3.182080 39 H 4.733813 7.337594 3.378697 7.476981 4.359052 40 H 5.075421 8.535155 2.164661 10.006486 6.379546 41 H 5.829386 9.484964 2.145790 9.896378 5.632467 42 H 1.080850 6.991688 5.196264 8.194219 3.154959 43 H 7.673276 1.079819 9.861366 2.953570 8.536799 44 H 3.140449 8.543299 6.307217 8.497087 1.081039 45 H 9.046919 2.744149 11.396702 2.166607 9.473589 46 H 7.308790 4.047833 8.896039 2.148702 6.968506 47 H 10.748578 5.087279 13.247583 3.414328 10.790024 48 H 9.353584 5.911640 11.188425 3.414062 8.690979 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101089 7.535761 8.417275 33 H 5.733646 4.909778 6.823695 6.145387 7.008901 34 H 7.083212 6.476359 8.293758 7.780467 8.610063 35 H 6.262558 4.725543 7.206749 5.914077 7.064967 36 H 7.717619 6.398439 8.780437 7.641867 8.755378 37 H 6.541032 5.591907 7.645920 6.848167 7.787933 38 H 6.965595 5.254132 7.809380 6.323615 7.537070 39 H 8.870153 7.072734 9.756058 8.149003 9.442410 40 H 11.179352 10.263175 12.416471 11.595523 12.615826 41 H 11.280761 9.549386 12.217299 10.632495 11.929667 42 H 9.188350 8.482217 10.289102 9.661908 10.512509 43 H 2.932051 4.329675 4.271318 5.333231 5.317428 44 H 9.627908 8.110048 10.316005 8.910175 9.992698 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271139 0.000000 34 H 9.969286 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262854 4.761370 0.000000 36 H 10.038575 2.504685 4.730627 4.559516 1.776004 37 H 9.102763 2.483431 4.864426 4.903143 1.774367 38 H 8.700174 4.050710 2.602133 3.472970 3.491864 39 H 10.592175 4.314123 4.552819 4.598602 3.559427 40 H 13.975277 4.506077 6.160860 4.660340 6.484494 41 H 13.077546 5.801479 6.627302 6.136241 5.586587 42 H 11.776153 4.948298 3.598870 2.560377 6.873850 43 H 6.655946 5.164324 4.722174 5.433223 5.936489 44 H 10.955823 7.016599 4.777117 5.203772 7.172627 45 H 4.590951 6.867870 5.948291 7.113295 6.724858 46 H 4.608234 5.582590 4.415850 5.965816 3.871704 47 H 2.679506 8.980833 7.715778 9.136445 8.224858 48 H 2.681522 8.061402 6.627401 8.296545 6.131083 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830394 0.000000 39 H 3.164189 4.713444 2.454632 0.000000 40 H 4.993424 6.183439 6.090258 4.956631 0.000000 41 H 4.535133 6.302392 4.815639 2.503486 4.302640 42 H 6.467757 7.226498 4.536983 5.388227 4.703642 43 H 6.827655 5.588287 6.718534 8.400802 9.375085 44 H 7.335241 8.394379 3.709959 4.758055 7.205005 45 H 8.026149 6.748364 7.500521 9.376267 11.218930 46 H 5.569765 4.982428 4.337208 6.054026 9.507589 47 H 9.765319 8.558174 8.841846 10.813935 13.319406 48 H 7.888278 7.263614 6.398455 8.119446 11.935397 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531267 7.666842 0.000000 44 H 5.920344 4.170250 9.359235 0.000000 45 H 11.718159 9.246041 2.271327 10.118299 0.000000 46 H 8.531348 7.926987 4.798472 7.359526 4.300287 47 H 13.268176 11.104838 4.721839 11.245055 2.456556 48 H 10.575603 10.055082 6.354236 8.860000 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566623954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000001 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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1627 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2628 189. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000357 -0.000001535 -0.000000765 2 9 0.000000216 -0.000000796 -0.000000435 3 9 -0.000000057 -0.000000112 -0.000000149 4 8 0.000000115 0.000000424 0.000000050 5 7 -0.000000361 -0.000000155 0.000000665 6 7 0.000000189 -0.000000406 -0.000000470 7 7 -0.000000017 0.000000006 0.000000774 8 7 -0.000000339 -0.000000585 0.000001529 9 7 -0.000000184 0.000001189 0.000000137 10 6 -0.000000059 -0.000000075 -0.000000043 11 6 0.000000120 -0.000000097 -0.000000468 12 6 -0.000000039 -0.000000466 0.000000304 13 6 -0.000000077 -0.000000082 0.000000074 14 6 0.000000167 0.000000214 -0.000000761 15 6 0.000000071 0.000000572 -0.000000189 16 6 0.000000140 -0.000000536 0.000000129 17 6 -0.000000064 0.000000321 -0.000000048 18 6 0.000000065 -0.000000335 -0.000000484 19 6 0.000000104 -0.000000475 -0.000000164 20 6 -0.000000067 0.000000305 -0.000000016 21 6 -0.000000203 -0.000000693 0.000001136 22 6 0.000000044 -0.000000057 -0.000000292 23 6 0.000000094 -0.000000055 -0.000000081 24 6 0.000000098 0.000000041 -0.000000249 25 6 -0.000000234 -0.000000319 0.000001418 26 6 0.000000139 0.000000031 -0.000000301 27 6 -0.000000060 0.000000546 -0.000000173 28 6 -0.000000009 0.000000236 -0.000000225 29 6 0.000000001 0.000000888 -0.000000009 30 6 -0.000000041 0.000000682 -0.000000056 31 6 -0.000000067 0.000000973 0.000000008 32 1 0.000000103 -0.000000472 -0.000000578 33 1 -0.000000063 -0.000000384 0.000000367 34 1 -0.000000048 -0.000000804 0.000000255 35 1 0.000000102 0.000000559 -0.000000642 36 1 0.000000150 0.000000322 -0.000000799 37 1 0.000000224 0.000000187 -0.000001096 38 1 -0.000000098 0.000000423 0.000000512 39 1 -0.000000122 0.000000564 0.000000142 40 1 0.000000144 -0.000000786 -0.000000252 41 1 -0.000000080 0.000000613 0.000000064 42 1 -0.000000126 -0.000000970 0.000000873 43 1 0.000000191 -0.000000764 -0.000000512 44 1 -0.000000393 0.000000172 0.000001573 45 1 0.000000138 -0.000000313 -0.000000470 46 1 -0.000000061 0.000000687 -0.000000096 47 1 0.000000038 0.000000143 -0.000000270 48 1 -0.000000141 0.000001176 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001573 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000088 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -1.05D-11 DEPred=-2.33D-11 R= 4.50D-01 Trust test= 4.50D-01 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.61384246D-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= 1.53843711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 -0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87042 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0.00000 -0.00000 -0.00000 -0.00825 D85 0.00109 0.00000 0.00000 0.00001 0.00001 0.00110 D86 -3.13630 0.00000 0.00000 -0.00000 -0.00000 -3.13631 D87 3.13824 0.00000 0.00000 0.00001 0.00001 3.13825 D88 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -3.05552 -0.00000 0.00000 -0.00004 -0.00004 -3.05555 D90 0.08706 -0.00000 0.00000 -0.00004 -0.00004 0.08702 D91 0.09069 -0.00000 0.00000 -0.00004 -0.00004 0.09065 D92 -3.04992 -0.00000 0.00000 -0.00004 -0.00004 -3.04996 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 -0.00001 -0.00001 0.01176 D103 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 -0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.563724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801160 2.573659 2 9 0 -3.571801 -1.088437 1.762073 3 9 0 -7.055758 -1.114354 -1.388139 4 8 0 -0.881494 0.248949 -1.298833 5 7 0 -2.097699 2.061159 0.693433 6 7 0 1.545452 -1.031312 0.247028 7 7 0 -1.780926 2.763225 -0.430089 8 7 0 -3.429276 3.811260 0.714033 9 7 0 8.644198 1.043165 -1.642075 10 6 0 -1.567085 -0.226782 -0.158143 11 6 0 -0.895875 -1.588487 0.252267 12 6 0 -1.417775 0.807715 0.993750 13 6 0 -3.056457 -0.467851 -0.479200 14 6 0 -0.813844 -2.555110 -0.943464 15 6 0 0.473757 -1.417737 0.869459 16 6 0 -3.985246 -0.883654 0.479318 17 6 0 -3.549062 -0.283555 -1.777165 18 6 0 2.657255 -1.002422 1.071293 19 6 0 -5.327662 -1.107734 0.209043 20 6 0 -4.888884 -0.495666 -2.100921 21 6 0 -3.082341 2.703240 1.354404 22 6 0 2.414599 -1.387444 2.368533 23 6 0 -5.757332 -0.904316 -1.097015 24 6 0 3.950187 -0.573006 0.507601 25 6 0 -2.610177 3.797928 -0.369596 26 6 0 5.138488 -0.616790 1.258713 27 6 0 4.007948 -0.103758 -0.816666 28 6 0 6.344636 -0.202505 0.711607 29 6 0 5.210088 0.312383 -1.373802 30 6 0 6.390332 0.267274 -0.612925 31 6 0 7.633475 0.695262 -1.181391 32 1 0 -1.542248 -2.027668 1.017390 33 1 0 -0.355616 1.018412 1.134291 34 1 0 -1.835898 0.425653 1.924256 35 1 0 -0.157219 -2.147926 -1.712964 36 1 0 -1.803878 -2.721135 -1.375120 37 1 0 -0.415027 -3.519408 -0.617084 38 1 0 -1.049492 1.210166 -1.366278 39 1 0 -2.849510 0.027239 -2.543517 40 1 0 -6.008116 -1.427827 0.988363 41 1 0 -5.258945 -0.349806 -3.109115 42 1 0 -3.501926 2.336896 2.280675 43 1 0 3.102664 -1.446917 3.198617 44 1 0 -2.616108 4.564914 -1.131399 45 1 0 5.127369 -0.983314 2.279627 46 1 0 3.094400 -0.070032 -1.398066 47 1 0 7.254710 -0.241893 1.300147 48 1 0 5.242819 0.673980 -2.395835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456566 0.000000 3 F 8.782197 4.697070 0.000000 4 O 4.676227 4.288998 6.323615 0.000000 5 N 5.154895 3.637983 6.244931 2.955060 0.000000 6 N 2.575969 5.337125 8.755654 3.149416 4.799500 7 N 6.022566 4.779970 6.616444 2.808074 1.362184 8 N 7.241522 5.012558 6.467779 4.820050 2.199176 9 N 9.388879 12.859338 15.849542 9.564904 11.039894 10 C 3.913959 2.906642 5.694401 1.413340 2.498280 11 C 2.854686 3.112900 6.392175 2.404640 3.867677 12 C 3.742968 2.970781 6.415184 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432296 2.947910 14 C 3.923026 4.132480 6.421449 2.827298 5.063364 15 C 1.768805 4.155928 7.866536 3.052219 4.329676 16 C 5.260093 1.363207 3.601203 3.752051 3.504368 17 C 6.303255 3.629678 3.624705 2.761935 3.702430 18 C 2.554503 6.267832 10.020178 4.439164 5.669030 19 C 6.559973 2.344211 2.353157 4.886992 4.550733 20 C 7.441397 4.124174 2.363510 4.154151 4.704941 21 C 6.039666 3.844812 6.154966 4.231659 1.348581 22 C 1.725638 6.024466 10.191900 5.195343 5.921120 23 C 7.526500 3.603447 1.347137 5.014434 5.039112 24 C 4.000754 7.643276 11.181132 5.223404 6.599264 25 C 7.163523 5.417131 6.703069 4.055500 2.099770 26 C 4.730119 8.737560 12.488115 6.597782 7.736495 27 C 4.997736 8.066727 11.124454 4.925803 6.651781 28 C 6.107512 10.011198 13.594520 7.514163 8.740568 29 C 6.318624 9.429612 12.348553 6.092373 7.793294 30 C 6.798877 10.330666 13.539099 7.304126 8.773327 31 C 8.227313 11.721935 14.801723 8.527466 10.003818 32 H 2.781432 2.357073 6.084366 3.314283 4.139079 33 H 3.353855 3.895737 7.470157 2.605516 2.077627 34 H 3.475211 2.309141 6.371069 3.366068 2.063575 35 H 4.395665 4.985757 6.983095 2.537931 5.222318 36 H 4.792826 3.953888 5.492190 3.110950 5.218771 37 H 3.807220 4.640607 7.104796 3.857835 5.974242 38 H 5.276001 4.629493 6.440428 0.978115 2.462791 39 H 6.519098 4.506057 4.508953 2.339119 3.896138 40 H 6.953436 2.578652 2.616024 5.858763 5.248939 41 H 8.398246 5.207735 2.602850 4.774694 5.501417 42 H 5.941745 3.465074 6.164499 4.902964 2.137105 43 H 2.458085 6.836714 11.150896 6.243120 6.754727 44 H 8.099247 6.422298 7.213216 4.654511 3.141266 45 H 4.460954 8.715187 12.723925 7.101429 7.999153 46 H 4.925316 7.447272 10.203745 3.989903 5.989510 47 H 6.807331 10.869377 14.586897 8.555316 9.650892 48 H 7.140771 9.904133 12.468705 6.236287 8.084000 6 7 8 9 10 6 N 0.000000 7 N 5.091345 0.000000 8 N 6.958198 2.263725 0.000000 9 N 7.633109 10.635353 12.608821 0.000000 10 C 3.240266 3.009954 4.531470 10.396399 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566557 2.446062 3.625694 10.404149 1.555421 13 C 4.692810 3.474081 4.457980 11.854989 1.542537 14 C 3.050493 5.429870 7.079438 10.143480 2.570061 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733541 12.950512 2.585602 17 C 5.532682 3.771444 4.794573 12.265970 2.559821 18 C 1.384325 6.010965 7.768206 6.884059 4.467458 19 C 6.873644 5.288870 5.296733 14.257134 3.879799 20 C 6.870259 4.803275 5.348274 13.628016 3.857594 21 C 6.048936 2.209456 1.325951 12.216646 3.628887 22 C 2.320137 6.531675 7.994671 7.797482 4.856444 23 C 7.426522 5.450454 5.562049 14.542827 4.347263 24 C 2.461847 6.697414 8.586085 5.409885 5.568068 25 C 6.400862 1.327376 1.358438 11.656280 4.163057 26 C 3.755695 7.883834 9.659755 4.843554 6.864714 27 C 2.838254 6.471484 8.542992 4.846807 5.615139 28 C 4.892333 8.724895 10.565968 3.518451 7.959422 29 C 4.226365 7.468032 9.551953 3.521239 6.906417 30 C 5.089077 8.545915 10.523562 2.596356 7.985700 31 C 6.487330 9.668085 11.648456 1.163970 9.303091 32 H 3.334677 5.010471 6.143775 10.966605 2.150741 33 H 2.933030 2.742840 4.174207 9.418358 2.165306 34 H 4.045908 3.318163 3.932661 11.087490 2.198709 35 H 2.826214 5.329315 7.218627 9.362319 2.845345 36 H 4.087160 5.565232 7.048309 11.108713 2.785480 37 H 3.283411 6.432117 8.037180 10.194961 3.518417 38 H 3.789553 1.955362 4.093502 9.699050 1.947386 39 H 5.312566 3.618572 5.026587 11.573677 2.720137 40 H 7.600210 6.119319 5.845828 15.090239 4.741281 41 H 7.617609 5.381891 5.939581 14.049553 4.727916 42 H 6.399732 3.239110 2.152531 12.829264 4.032850 43 H 3.362963 7.398802 8.745732 7.767973 5.879042 44 H 7.108895 2.106050 2.152872 11.809233 5.000802 45 H 4.118725 8.312861 9.932532 5.643974 7.164551 46 H 2.455531 5.721287 7.879323 5.665598 4.826119 47 H 5.858999 9.678180 11.441990 3.498389 8.941527 48 H 4.854201 7.586970 9.732371 3.503402 7.224503 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176878 3.117254 1.397962 3.856924 4.507789 17 C 3.586202 3.662134 1.400478 3.651909 4.947127 18 C 3.693103 4.459650 5.944434 4.303326 2.231790 19 C 4.457996 4.424016 2.457947 4.878291 5.847112 20 C 4.761919 4.829533 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663139 6.170617 5.464747 22 C 3.934239 4.625565 6.236000 4.770285 2.452552 23 C 5.091407 5.112152 2.804804 5.214094 6.554166 24 C 4.957893 5.563968 7.076573 5.360066 3.595841 25 C 5.686741 3.495985 4.290460 6.627008 6.184584 26 C 6.194405 6.714462 8.378523 6.636032 4.748974 27 C 5.233977 5.791966 7.081826 5.410627 4.130384 28 C 7.386267 7.832955 9.479925 7.714781 5.997410 29 C 6.598499 7.055440 8.351338 6.685466 5.518910 30 C 7.568436 7.989995 9.476292 7.744369 6.327921 31 C 8.945428 9.309619 10.775924 9.054210 7.741596 32 H 1.093659 2.838212 2.639250 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587048 34 H 2.781358 1.089330 2.839844 4.260676 3.137705 35 H 2.172721 4.201323 3.570771 1.090451 2.756848 36 H 2.180768 4.267716 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038337 1.093366 2.723374 38 H 3.236626 2.422258 2.762346 3.796262 3.771563 39 H 3.774079 3.895031 2.132920 3.656861 4.977998 40 H 5.167462 5.105772 3.433306 5.655368 6.482971 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511731 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093917 7.346987 7.024444 45 H 6.384034 6.906532 8.651696 6.939515 4.881947 46 H 4.577291 5.181790 6.231823 4.653670 3.718299 47 H 8.327268 8.741142 10.466007 8.688286 6.895609 48 H 7.057958 7.474670 8.593908 7.015666 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669884 6.866503 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201461 2.429627 0.000000 21 C 3.800897 4.352642 6.837766 4.569117 5.043398 22 C 6.691857 7.346472 1.374757 8.042652 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844914 1.474387 9.298040 9.216265 25 C 4.952644 4.418287 7.270857 5.637825 5.159936 26 C 9.160851 9.208753 2.518006 10.530106 10.575916 27 C 8.135045 7.619927 2.489249 9.445299 8.997584 28 C 10.354921 10.202246 3.790253 11.718130 11.583964 29 C 9.456147 8.788660 3.771493 10.750177 10.157306 30 C 10.496201 10.022496 4.287725 11.826989 11.402496 31 C 11.842533 11.241092 5.720094 13.159604 12.612427 32 H 2.750732 3.857301 4.323177 3.978576 4.823989 33 H 4.149826 4.513291 3.628378 5.486148 5.771442 34 H 2.902039 4.139858 4.791176 4.181584 5.135329 35 H 4.588929 3.870995 4.121351 5.613340 5.026840 36 H 3.402005 3.024748 5.370346 4.186847 3.872565 37 H 4.571188 4.651743 4.315641 5.534677 5.600017 38 H 4.050797 2.940728 4.957547 5.114395 4.265032 39 H 3.355168 1.083172 6.667197 3.873757 2.151364 40 H 2.155750 3.873558 8.676203 1.082967 3.415448 41 H 3.845016 2.168451 8.975965 3.404313 1.083824 42 H 3.721616 4.830636 7.109793 4.414798 5.398652 43 H 7.612511 8.387925 2.218439 8.951145 9.636121 44 H 5.844300 4.979465 7.978436 6.428704 5.631603 45 H 9.289284 9.603525 2.749891 10.658822 10.943141 46 H 7.369391 6.657694 2.675478 8.636594 8.025459 47 H 11.288145 11.233569 4.665551 12.659237 12.613427 48 H 9.790297 8.865484 4.638583 11.031545 10.203257 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116589 8.889539 0.000000 24 C 7.804313 2.546449 9.844820 0.000000 25 C 2.096058 7.722293 5.704807 7.931766 0.000000 26 C 8.866441 3.040588 11.151279 1.406466 9.065480 27 C 7.928744 3.785777 9.802050 1.406135 7.695623 28 C 9.885567 4.426587 12.256480 2.431518 9.867175 29 C 9.051170 4.970839 11.038173 2.431243 8.620557 30 C 9.976766 5.237713 12.213628 2.813532 9.671292 31 C 11.193343 6.646524 13.486270 4.245917 10.733962 32 H 4.986678 4.229907 4.847635 5.704626 6.082908 33 H 3.212807 3.871122 6.152572 4.633064 3.882066 34 H 2.658148 4.642352 5.125870 6.040116 4.151326 35 H 6.441963 4.883769 5.769508 4.927684 6.570755 36 H 6.205530 5.795621 4.359813 6.424045 6.645252 37 H 7.051431 4.633138 5.967350 5.385285 7.643517 38 H 3.709967 5.718070 5.167910 5.629202 3.182079 39 H 4.733812 7.337603 3.378697 7.476997 4.359049 40 H 5.075417 8.535141 2.164662 10.006480 6.379543 41 H 5.829382 9.484967 2.145790 9.896391 5.632463 42 H 1.080850 6.991688 5.196258 8.194223 3.154959 43 H 7.673280 1.079819 9.861359 2.953571 8.536809 44 H 3.140449 8.543308 6.307213 8.497103 1.081039 45 H 9.046881 2.744148 11.396696 2.166607 9.473557 46 H 7.308848 4.047836 8.896056 2.148702 6.968577 47 H 10.748552 5.087279 13.247582 3.414328 10.790004 48 H 9.353635 5.911642 11.188444 3.414062 8.691044 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535760 8.417275 33 H 5.733632 4.909806 6.823685 6.145410 7.008908 34 H 7.083198 6.476378 8.293747 7.780484 8.610066 35 H 6.262568 4.725526 7.206756 5.914063 7.064963 36 H 7.717628 6.398426 8.780445 7.641855 8.755376 37 H 6.541050 5.591888 7.645934 6.848150 7.787932 38 H 6.965589 5.254157 7.809378 6.323639 7.537079 39 H 8.870165 7.072758 9.756072 8.149028 9.442430 40 H 11.179340 10.263179 12.416461 11.595527 12.615824 41 H 11.280772 9.549407 12.217312 10.632519 11.929686 42 H 9.188330 8.482247 10.289087 9.661937 10.512517 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627899 8.110097 10.316002 8.910226 9.992722 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324204 3.271141 0.000000 34 H 9.969290 2.632000 1.779506 0.000000 35 H 8.310307 3.063918 4.262853 4.761370 0.000000 36 H 10.038572 2.504685 4.730625 4.559515 1.776004 37 H 9.102761 2.483429 4.864427 4.903141 1.774367 38 H 8.700185 4.050710 2.602130 3.472969 3.491866 39 H 10.592195 4.314120 4.552823 4.598602 3.559437 40 H 13.975276 4.506066 6.160855 4.660332 6.484497 41 H 13.077568 5.801474 6.627303 6.136238 5.586598 42 H 11.776162 4.948297 3.598869 2.560377 6.873852 43 H 6.655948 5.164323 4.722181 5.433223 5.936487 44 H 10.955850 7.016595 4.777118 5.203771 7.172627 45 H 4.590950 6.867875 5.948262 7.113267 6.724878 46 H 4.608234 5.582586 4.415897 5.965850 3.871671 47 H 2.679506 8.980835 7.715759 9.136426 8.224870 48 H 2.681522 8.061398 6.627436 8.296571 6.131059 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830394 0.000000 39 H 3.164183 4.713444 2.454643 0.000000 40 H 4.993427 6.183431 6.090263 4.956631 0.000000 41 H 4.535132 6.302391 4.815651 2.503486 4.302640 42 H 6.467756 7.226496 4.536983 5.388227 4.703637 43 H 6.827654 5.588286 6.718539 8.400811 9.375068 44 H 7.335231 8.394376 3.709958 4.758050 7.205002 45 H 8.026169 6.748397 7.500506 9.376275 11.218912 46 H 5.569740 4.982389 4.337252 6.054055 9.507599 47 H 9.765332 8.558197 8.841836 10.813946 13.319392 48 H 7.888258 7.263586 6.398489 8.119475 11.935407 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531270 7.666842 0.000000 44 H 5.920339 4.170250 9.359248 0.000000 45 H 11.718165 9.246000 2.271321 10.118269 0.000000 46 H 8.531373 7.927039 4.798476 7.359601 4.300288 47 H 13.268187 11.104809 4.721838 11.245037 2.456555 48 H 10.575631 10.055128 6.354240 8.860074 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6562998493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= 0.000001 -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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3140 1669. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3103 362. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000046 0.000000023 -0.000000378 2 9 0.000000031 -0.000000910 0.000000015 3 9 0.000000129 -0.000000070 -0.000000092 4 8 -0.000000264 0.000000275 0.000000230 5 7 0.000000067 -0.000000620 0.000000882 6 7 -0.000000050 0.000000516 -0.000000219 7 7 -0.000000461 -0.000000008 0.000001207 8 7 -0.000000218 -0.000000415 0.000001225 9 7 -0.000000103 0.000001208 0.000000094 10 6 0.000000080 -0.000000073 0.000000062 11 6 0.000000119 -0.000000205 -0.000000443 12 6 -0.000000036 -0.000000400 0.000000375 13 6 0.000000105 -0.000000079 -0.000000155 14 6 0.000000158 0.000000269 -0.000000800 15 6 0.000000210 -0.000001127 -0.000000733 16 6 0.000000008 -0.000000388 -0.000000416 17 6 -0.000000009 0.000000290 0.000000151 18 6 0.000000131 0.000000059 -0.000000260 19 6 0.000000063 -0.000000485 -0.000000173 20 6 0.000000006 0.000000312 0.000000050 21 6 -0.000000138 -0.000000676 0.000000870 22 6 0.000000304 -0.000001167 -0.000000702 23 6 -0.000000031 -0.000000118 -0.000000100 24 6 0.000000007 0.000000240 -0.000000291 25 6 -0.000000385 0.000000174 0.000001277 26 6 0.000000027 -0.000000063 -0.000000348 27 6 0.000000008 0.000000605 -0.000000083 28 6 0.000000061 0.000000272 -0.000000222 29 6 -0.000000143 0.000000808 -0.000000038 30 6 -0.000000052 0.000000700 -0.000000085 31 6 -0.000000105 0.000000978 0.000000041 32 1 0.000000265 -0.000000426 -0.000000589 33 1 -0.000000039 -0.000000413 0.000000383 34 1 0.000000086 -0.000000734 0.000000191 35 1 0.000000111 0.000000533 -0.000000688 36 1 0.000000172 0.000000295 -0.000000806 37 1 0.000000266 0.000000149 -0.000001113 38 1 -0.000000186 0.000000307 0.000000398 39 1 -0.000000044 0.000000659 0.000000110 40 1 0.000000120 -0.000000786 -0.000000255 41 1 -0.000000068 0.000000604 0.000000086 42 1 -0.000000112 -0.000001057 0.000000922 43 1 0.000000212 -0.000000852 -0.000000556 44 1 -0.000000393 0.000000165 0.000001625 45 1 0.000000134 -0.000000388 -0.000000415 46 1 -0.000000029 0.000000700 -0.000000073 47 1 0.000000063 0.000000122 -0.000000261 48 1 -0.000000121 0.000001195 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001625 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000095 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -1.18D-11 DEPred=-2.56D-11 R= 4.61D-01 Trust test= 4.61D-01 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.87600631D-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= 1.53843714D-03 Quartic linear search produced a step of -0.34335. Iteration 1 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 -0.00000 0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 -0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 -0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 -0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 -0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 -0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 0.00000 2.06346 R23 2.05853 -0.00000 -0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 -0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 0.00000 2.06065 R27 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 -0.00000 0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 -0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 -0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 0.00000 2.04056 R40 2.65783 -0.00000 -0.00000 0.00000 0.00000 2.65783 R41 2.65721 -0.00000 -0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 -0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 -0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 -0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 -0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 -0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 -0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 -0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 -0.00000 0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 -0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 -0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 -0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 0.00000 1.94172 A26 1.90827 -0.00000 -0.00000 0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 -0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 -0.00000 0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 -0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 -0.00000 0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 -0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 -0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 -0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 -0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 -0.00000 -0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 -0.00000 0.00000 2.07456 A47 2.21070 -0.00000 -0.00000 0.00000 0.00000 2.21070 A48 2.04708 0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 -0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 -0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 -0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 -0.00000 0.00000 -0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 0.00000 -0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25021 -0.00000 -0.00000 0.00000 0.00000 2.25021 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 -0.00000 0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 -0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 -0.00000 -0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 -0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 -0.00000 0.00000 0.00000 2.09956 A71 2.07239 0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 0.00000 -0.00000 0.00000 0.00000 2.10990 A73 2.07277 -0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 -0.00000 0.00000 0.00000 2.09366 A76 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09471 A79 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 -0.00000 -0.00000 0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 0.00000 -0.00000 0.00000 0.00000 2.09656 A83 2.09965 0.00000 -0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00625 -0.00000 -0.00001 -0.00001 -0.00001 0.00624 D2 3.11634 -0.00000 -0.00000 -0.00000 -0.00000 3.11634 D3 -0.00390 0.00000 0.00001 0.00001 0.00001 -0.00389 D4 3.13391 0.00000 0.00000 0.00001 0.00001 3.13392 D5 -2.78352 -0.00000 -0.00000 0.00000 -0.00000 -2.78352 D6 -0.70596 -0.00000 -0.00000 0.00000 -0.00000 -0.70596 D7 1.42038 -0.00000 -0.00000 0.00000 -0.00000 1.42038 D8 3.11851 0.00000 0.00000 -0.00000 0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 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0.00000 0.00000 0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01176 0.00000 0.00000 -0.00001 -0.00000 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 0.00000 0.00000 -0.00001 -0.00000 -3.13081 D105 3.13734 0.00000 -0.00000 0.00000 0.00000 3.13735 D106 -0.00223 0.00000 -0.00000 0.00000 0.00000 -0.00222 D107 -0.00330 -0.00000 -0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 -0.00000 0.00000 0.00000 3.14032 D109 -0.00202 -0.00000 -0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13289 -0.00000 -0.00000 0.00000 0.00000 3.13289 D112 -0.00549 -0.00000 -0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 -0.00000 -0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 -0.00000 -0.00000 0.00000 0.00000 3.13768 D120 -0.00274 -0.00000 -0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.238433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801173 2.573655 2 9 0 -3.571805 -1.088437 1.762075 3 9 0 -7.055761 -1.114341 -1.388138 4 8 0 -0.881496 0.248943 -1.298835 5 7 0 -2.097691 2.061156 0.693435 6 7 0 1.545449 -1.031311 0.247028 7 7 0 -1.780918 2.763223 -0.430087 8 7 0 -3.429263 3.811261 0.714038 9 7 0 8.644191 1.043178 -1.642074 10 6 0 -1.567086 -0.226786 -0.158143 11 6 0 -0.895876 -1.588493 0.252265 12 6 0 -1.417770 0.807710 0.993750 13 6 0 -3.056458 -0.467851 -0.479198 14 6 0 -0.813846 -2.555114 -0.943468 15 6 0 0.473756 -1.417746 0.869456 16 6 0 -3.985248 -0.883652 0.479319 17 6 0 -3.549062 -0.283553 -1.777163 18 6 0 2.657253 -1.002426 1.071292 19 6 0 -5.327665 -1.107727 0.209044 20 6 0 -4.888885 -0.495659 -2.100920 21 6 0 -3.082331 2.703239 1.354407 22 6 0 2.414601 -1.387464 2.368528 23 6 0 -5.757334 -0.904307 -1.097014 24 6 0 3.950183 -0.573004 0.507602 25 6 0 -2.610165 3.797929 -0.369592 26 6 0 5.138480 -0.616761 1.258722 27 6 0 4.007949 -0.103778 -0.816674 28 6 0 6.344628 -0.202473 0.711617 29 6 0 5.210087 0.312365 -1.373809 30 6 0 6.390327 0.267282 -0.612924 31 6 0 7.633469 0.695273 -1.181389 32 1 0 -1.542249 -2.027675 1.017387 33 1 0 -0.355610 1.018404 1.134289 34 1 0 -1.835892 0.425650 1.924257 35 1 0 -0.157220 -2.147930 -1.712967 36 1 0 -1.803881 -2.721136 -1.375125 37 1 0 -0.415032 -3.519414 -0.617090 38 1 0 -1.049492 1.210160 -1.366280 39 1 0 -2.849509 0.027240 -2.543515 40 1 0 -6.008121 -1.427819 0.988363 41 1 0 -5.258945 -0.349798 -3.109113 42 1 0 -3.501915 2.336896 2.280678 43 1 0 3.102668 -1.446948 3.198609 44 1 0 -2.616094 4.564915 -1.131395 45 1 0 5.127359 -0.983264 2.279644 46 1 0 3.094404 -0.070072 -1.398080 47 1 0 7.254698 -0.241841 1.300163 48 1 0 5.242822 0.673945 -2.395849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782199 4.697070 0.000000 4 O 4.676229 4.289000 6.323612 0.000000 5 N 5.154896 3.637986 6.244933 2.955060 0.000000 6 N 2.575968 5.337127 8.755654 3.149413 4.799489 7 N 6.022567 4.779972 6.616444 2.808074 1.362184 8 N 7.241524 5.012559 6.467781 4.820050 2.199176 9 N 9.388880 12.859338 15.849539 9.564901 11.039878 10 C 3.913960 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112905 6.392177 2.404639 3.867677 12 C 3.742969 2.970785 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923025 4.132486 6.421453 2.827295 5.063364 15 C 1.768805 4.155933 7.866537 3.052220 4.329674 16 C 5.260095 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761931 3.702431 18 C 2.554503 6.267835 10.020178 4.439163 5.669022 19 C 6.559977 2.344210 2.353157 4.886990 4.550735 20 C 7.441398 4.124174 2.363510 4.154147 4.704942 21 C 6.039667 3.844813 6.154967 4.231658 1.348581 22 C 1.725638 6.024472 10.191903 5.195347 5.921123 23 C 7.526502 3.603447 1.347137 5.014431 5.039114 24 C 4.000754 7.643277 11.181131 5.223403 6.599251 25 C 7.163525 5.417133 6.703071 4.055501 2.099770 26 C 4.730119 8.737558 12.488113 6.597776 7.736470 27 C 4.997737 8.066732 11.124454 4.925806 6.651782 28 C 6.107512 10.011196 13.594517 7.514157 8.740543 29 C 6.318624 9.429616 12.348552 6.092375 7.793292 30 C 6.798877 10.330667 13.539096 7.304124 8.773313 31 C 8.227313 11.721936 14.801720 8.527464 10.003803 32 H 2.781432 2.357080 6.084369 3.314283 4.139082 33 H 3.353857 3.895742 7.470158 2.605516 2.077626 34 H 3.475211 2.309146 6.371073 3.366068 2.063575 35 H 4.395663 4.985763 6.983100 2.537929 5.222318 36 H 4.792826 3.953895 5.492195 3.110946 5.218771 37 H 3.807219 4.640613 7.104799 3.857833 5.974243 38 H 5.276003 4.629494 6.440423 0.978115 2.462791 39 H 6.519097 4.506057 4.508953 2.339114 3.896137 40 H 6.953441 2.578651 2.616024 5.858762 5.248942 41 H 8.398246 5.207735 2.602850 4.774690 5.501417 42 H 5.941746 3.465074 6.164501 4.902964 2.137105 43 H 2.458085 6.836721 11.150899 6.243125 6.754734 44 H 8.099248 6.422300 7.213217 4.654512 3.141266 45 H 4.460954 8.715182 12.723923 7.101421 7.999119 46 H 4.925316 7.447281 10.203746 3.989912 5.989525 47 H 6.807331 10.869372 14.586893 8.555309 9.650860 48 H 7.140771 9.904139 12.468704 6.236292 8.084006 6 7 8 9 10 6 N 0.000000 7 N 5.091334 0.000000 8 N 6.958186 2.263724 0.000000 9 N 7.633109 10.635335 12.608800 0.000000 10 C 3.240261 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566547 2.446062 3.625694 10.404138 1.555421 13 C 4.692807 3.474083 4.457982 11.854985 1.542537 14 C 3.050497 5.429870 7.079439 10.143482 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537542 4.357268 4.733542 12.950511 2.585603 17 C 5.532679 3.771444 4.794574 12.265965 2.559820 18 C 1.384325 6.010958 7.768198 6.884060 4.467456 19 C 6.873644 5.288871 5.296734 14.257132 3.879800 20 C 6.870257 4.803275 5.348275 13.628012 3.857593 21 C 6.048925 2.209455 1.325951 12.216629 3.628887 22 C 2.320136 6.531678 7.994674 7.797483 4.856446 23 C 7.426522 5.450454 5.562051 14.542824 4.347263 24 C 2.461847 6.697402 8.586072 5.409885 5.568064 25 C 6.400851 1.327376 1.358438 11.656260 4.163058 26 C 3.755696 7.883808 9.659725 4.843555 6.864707 27 C 2.838253 6.471485 8.542993 4.846807 5.615140 28 C 4.892334 8.724868 10.565936 3.518451 7.959415 29 C 4.226364 7.468030 9.551950 3.521239 6.906417 30 C 5.089077 8.545899 10.523543 2.596356 7.985697 31 C 6.487330 9.668068 11.648436 1.163970 9.303087 32 H 3.334677 5.010474 6.143779 10.966605 2.150742 33 H 2.933017 2.742839 4.174207 9.418345 2.165306 34 H 4.045899 3.318163 3.932662 11.087479 2.198709 35 H 2.826216 5.329315 7.218627 9.362320 2.845345 36 H 4.087162 5.565232 7.048310 11.108714 2.785479 37 H 3.283419 6.432117 8.037181 10.194967 3.518417 38 H 3.789548 1.955363 4.093502 9.699043 1.947386 39 H 5.312561 3.618572 5.026587 11.573671 2.720135 40 H 7.600211 6.119320 5.845830 15.090238 4.741282 41 H 7.617606 5.381891 5.939582 14.049548 4.727915 42 H 6.399721 3.239110 2.152531 12.829247 4.032850 43 H 3.362963 7.398810 8.745741 7.767974 5.879046 44 H 7.108884 2.106050 2.152872 11.809211 5.000804 45 H 4.118727 8.312827 9.932490 5.643974 7.164541 46 H 2.455528 5.721304 7.879341 5.665598 4.826125 47 H 5.859000 9.678146 11.441949 3.498389 8.941518 48 H 4.854200 7.586977 9.732379 3.503402 7.224506 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098632 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856929 4.507791 17 C 3.586202 3.662133 1.400478 3.651910 4.947126 18 C 3.693103 4.459644 5.944433 4.303328 2.231791 19 C 4.458000 4.424019 2.457947 4.878296 5.847114 20 C 4.761920 4.829533 2.447150 4.710306 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464746 22 C 3.934239 4.625567 6.236001 4.770282 2.452552 23 C 5.091409 5.112153 2.804804 5.214098 6.554167 24 C 4.957893 5.563959 7.076571 5.360069 3.595842 25 C 5.686742 3.495985 4.290463 6.627009 6.184583 26 C 6.194407 6.714443 8.378517 6.636041 4.748975 27 C 5.233976 5.791966 7.081827 5.410622 4.130383 28 C 7.386268 7.832937 9.479920 7.714789 5.997411 29 C 6.598498 7.055438 8.351338 6.685463 5.518910 30 C 7.568436 7.989985 9.476289 7.744372 6.327922 31 C 8.945428 9.309608 10.775921 9.054212 7.741596 32 H 1.093659 2.838215 2.639251 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158976 2.587046 34 H 2.781359 1.089330 2.839846 4.260678 3.137703 35 H 2.172721 4.201323 3.570774 1.090451 2.756847 36 H 2.180768 4.267716 2.729272 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723375 38 H 3.236626 2.422259 2.762345 3.796260 3.771563 39 H 3.774077 3.895029 2.132919 3.656860 4.977996 40 H 5.167466 5.105775 3.433306 5.655374 6.482975 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129774 2.887603 3.960045 6.446130 5.647552 43 H 4.968836 5.511737 7.240147 5.807230 3.512404 44 H 6.537438 4.479823 5.093920 7.346988 7.024444 45 H 6.384037 6.906506 8.651689 6.939530 4.881949 46 H 4.577289 5.181801 6.231827 4.653657 3.718298 47 H 8.327270 8.741118 10.465999 8.688298 6.895610 48 H 7.057956 7.474675 8.593910 7.015658 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866500 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800898 4.352642 6.837758 4.569119 5.043399 22 C 6.691861 7.346472 1.374757 8.042655 8.608843 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941560 7.844910 1.474388 9.298040 9.216262 25 C 4.952646 4.418289 7.270849 5.637827 5.159938 26 C 9.160847 9.208747 2.518006 10.530103 10.575911 27 C 8.135048 7.619926 2.489249 9.445300 8.997583 28 C 10.354917 10.202240 3.790254 11.718127 11.583959 29 C 9.456148 8.788659 3.771493 10.750178 10.157304 30 C 10.496200 10.022492 4.287725 11.826988 11.402492 31 C 11.842531 11.241088 5.720094 13.159602 12.612422 32 H 2.750737 3.857301 4.323177 3.978580 4.823990 33 H 4.149828 4.513290 3.628370 5.486150 5.771442 34 H 2.902042 4.139859 4.791169 4.181588 5.135331 35 H 4.588934 3.870997 4.121351 5.613346 5.026843 36 H 3.402010 3.024748 5.370348 4.186853 3.872567 37 H 4.571192 4.651743 4.315645 5.534681 5.600018 38 H 4.050796 2.940724 4.957545 5.114393 4.265027 39 H 3.355168 1.083172 6.667193 3.873757 2.151364 40 H 2.155750 3.873558 8.676205 1.082967 3.415448 41 H 3.845016 2.168451 8.975963 3.404313 1.083824 42 H 3.721617 4.830636 7.109785 4.414800 5.398653 43 H 7.612516 8.387927 2.218439 8.951150 9.636123 44 H 5.844302 4.979467 7.978428 6.428706 5.631604 45 H 9.289279 9.603518 2.749891 10.658818 10.943136 46 H 7.369397 6.657696 2.675478 8.636598 8.025459 47 H 11.288140 11.233562 4.665551 12.659232 12.613421 48 H 9.790300 8.865484 4.638583 11.031547 10.203256 21 22 23 24 25 21 C 0.000000 22 C 6.926655 0.000000 23 C 5.116591 8.889541 0.000000 24 C 7.804300 2.546450 9.844819 0.000000 25 C 2.096058 7.722297 5.704808 7.931752 0.000000 26 C 8.866414 3.040588 11.151276 1.406466 9.065450 27 C 7.928745 3.785778 9.802050 1.406135 7.695624 28 C 9.885540 4.426587 12.256476 2.431518 9.867144 29 C 9.051168 4.970840 11.038172 2.431243 8.620554 30 C 9.976750 5.237714 12.213626 2.813532 9.671274 31 C 11.193326 6.646525 13.486267 4.245917 10.733942 32 H 4.986681 4.229906 4.847638 5.704626 6.082912 33 H 3.212807 3.871125 6.152573 4.633052 3.882066 34 H 2.658149 4.642353 5.125873 6.040107 4.151326 35 H 6.441964 4.883766 5.769512 4.927685 6.570756 36 H 6.205531 5.795619 4.359817 6.424047 6.645253 37 H 7.051432 4.633136 5.967353 5.385291 7.643518 38 H 3.709967 5.718074 5.167906 5.629197 3.182080 39 H 4.733811 7.337602 3.378697 7.476992 4.359050 40 H 5.075419 8.535146 2.164662 10.006481 6.379544 41 H 5.829382 9.484968 2.145790 9.896388 5.632464 42 H 1.080850 6.991690 5.196260 8.194211 3.154959 43 H 7.673288 1.079819 9.861363 2.953571 8.536817 44 H 3.140449 8.543311 6.307215 8.497089 1.081039 45 H 9.046843 2.744146 11.396692 2.166607 9.473517 46 H 7.308863 4.047837 8.896058 2.148702 6.968595 47 H 10.748516 5.087278 13.247577 3.414328 10.789964 48 H 9.353642 5.911643 11.188444 3.414062 8.691052 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832354 6.153848 8.101091 7.535758 8.417274 33 H 5.733609 4.909806 6.823663 6.145408 7.008895 34 H 7.083179 6.476378 8.293729 7.780482 8.610055 35 H 6.262576 4.725519 7.206763 5.914057 7.064965 36 H 7.717637 6.398421 8.780452 7.641850 8.755378 37 H 6.541067 5.591883 7.645950 6.848147 7.787939 38 H 6.965578 5.254161 7.809366 6.323640 7.537073 39 H 8.870158 7.072755 9.756064 8.149024 9.442424 40 H 11.179339 10.263181 12.416459 11.595529 12.615824 41 H 11.280767 9.549405 12.217307 10.632515 11.929682 42 H 9.188303 8.482248 10.289060 9.661935 10.512502 43 H 2.932048 4.329681 4.271318 5.333237 5.317432 44 H 9.627868 8.110098 10.315969 8.910223 9.992702 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324192 3.271142 0.000000 34 H 9.969279 2.632003 1.779506 0.000000 35 H 8.310308 3.063919 4.262850 4.761370 0.000000 36 H 10.038573 2.504686 4.730624 4.559518 1.776004 37 H 9.102768 2.483429 4.864427 4.903143 1.774367 38 H 8.700178 4.050710 2.602131 3.472969 3.491864 39 H 10.592189 4.314120 4.552821 4.598601 3.559437 40 H 13.975275 4.506072 6.160858 4.660337 6.484503 41 H 13.077562 5.801475 6.627302 6.136239 5.586600 42 H 11.776146 4.948300 3.598870 2.560378 6.873852 43 H 6.655949 5.164322 4.722188 5.433228 5.936482 44 H 10.955828 7.016598 4.777118 5.203772 7.172627 45 H 4.590950 6.867878 5.948232 7.113241 6.724891 46 H 4.608234 5.582583 4.415910 5.965859 3.871655 47 H 2.679506 8.980837 7.715732 9.136403 8.224881 48 H 2.681522 8.061396 6.627440 8.296575 6.131049 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003032 4.830393 0.000000 39 H 3.164181 4.713443 2.454637 0.000000 40 H 4.993434 6.183437 6.090261 4.956631 0.000000 41 H 4.535133 6.302392 4.815645 2.503486 4.302640 42 H 6.467758 7.226498 4.536983 5.388226 4.703639 43 H 6.827651 5.588281 6.718546 8.400811 9.375074 44 H 7.335232 8.394376 3.709959 4.758052 7.205004 45 H 8.026183 6.748423 7.500490 9.376267 11.218910 46 H 5.569727 4.982373 4.337266 6.054055 9.507604 47 H 9.765343 8.558218 8.841820 10.813938 13.319389 48 H 7.888248 7.263577 6.398496 8.119473 11.935410 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531271 7.666850 0.000000 44 H 5.920340 4.170250 9.359256 0.000000 45 H 11.718161 9.245963 2.271316 10.118228 0.000000 46 H 8.531373 7.927053 4.798479 7.359620 4.300288 47 H 13.268181 11.104774 4.721836 11.244995 2.456555 48 H 10.575628 10.055135 6.354243 8.860082 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563948906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3370. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1332 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3054 820. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000264 -0.000000933 -0.000000566 2 9 0.000000188 -0.000000850 -0.000000209 3 9 0.000000108 -0.000000079 -0.000000108 4 8 -0.000000014 0.000000404 0.000000162 5 7 -0.000000136 -0.000000418 0.000000606 6 7 0.000000124 -0.000000041 -0.000000422 7 7 -0.000000210 0.000000034 0.000001033 8 7 -0.000000289 -0.000000455 0.000001394 9 7 -0.000000030 0.000001234 0.000000066 10 6 0.000000037 -0.000000003 -0.000000092 11 6 0.000000097 -0.000000098 -0.000000422 12 6 -0.000000045 -0.000000434 0.000000374 13 6 0.000000043 -0.000000103 0.000000144 14 6 0.000000165 0.000000248 -0.000000747 15 6 0.000000110 -0.000000203 -0.000000463 16 6 0.000000029 -0.000000460 -0.000000206 17 6 -0.000000103 0.000000301 -0.000000047 18 6 0.000000140 -0.000000235 -0.000000373 19 6 0.000000086 -0.000000474 -0.000000210 20 6 -0.000000033 0.000000303 0.000000025 21 6 -0.000000215 -0.000000646 0.000001099 22 6 0.000000108 -0.000000406 -0.000000451 23 6 -0.000000042 -0.000000111 -0.000000070 24 6 0.000000036 0.000000140 -0.000000291 25 6 -0.000000287 -0.000000165 0.000001306 26 6 0.000000104 -0.000000075 -0.000000315 27 6 -0.000000003 0.000000636 -0.000000090 28 6 0.000000106 0.000000321 -0.000000365 29 6 0.000000032 0.000000865 0.000000012 30 6 0.000000028 0.000000698 -0.000000083 31 6 -0.000000420 0.000000869 0.000000176 32 1 0.000000132 -0.000000443 -0.000000583 33 1 -0.000000061 -0.000000414 0.000000371 34 1 0.000000021 -0.000000785 0.000000236 35 1 0.000000099 0.000000555 -0.000000674 36 1 0.000000152 0.000000301 -0.000000795 37 1 0.000000258 0.000000170 -0.000001097 38 1 -0.000000152 0.000000348 0.000000460 39 1 -0.000000097 0.000000612 0.000000124 40 1 0.000000144 -0.000000780 -0.000000265 41 1 -0.000000069 0.000000610 0.000000080 42 1 -0.000000130 -0.000001049 0.000000913 43 1 0.000000168 -0.000000772 -0.000000535 44 1 -0.000000389 0.000000159 0.000001603 45 1 0.000000138 -0.000000363 -0.000000480 46 1 -0.000000058 0.000000692 -0.000000080 47 1 0.000000012 0.000000119 -0.000000282 48 1 -0.000000144 0.000001178 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001603 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000038 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 4.77D-11 DEPred=-8.24D-12 R=-5.80D+00 Trust test=-5.80D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.40444437D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -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=-1.927255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801143 2.573671 2 9 0 -3.571809 -1.088431 1.762075 3 9 0 -7.055754 -1.114360 -1.388150 4 8 0 -0.881491 0.248942 -1.298830 5 7 0 -2.097699 2.061160 0.693427 6 7 0 1.545451 -1.031312 0.247033 7 7 0 -1.780922 2.763223 -0.430096 8 7 0 -3.429273 3.811263 0.714020 9 7 0 8.644191 1.043171 -1.642082 10 6 0 -1.567085 -0.226784 -0.158139 11 6 0 -0.895875 -1.588488 0.252278 12 6 0 -1.417776 0.807717 0.993751 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813845 -2.555117 -0.943449 15 6 0 0.473757 -1.417736 0.869467 16 6 0 -3.985248 -0.883653 0.479317 17 6 0 -3.549056 -0.283563 -1.777166 18 6 0 2.657255 -1.002419 1.071297 19 6 0 -5.327664 -1.107733 0.209038 20 6 0 -4.888877 -0.495675 -2.100927 21 6 0 -3.082341 2.703244 1.354394 22 6 0 2.414601 -1.387435 2.368539 23 6 0 -5.757329 -0.904321 -1.097023 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610171 3.797928 -0.369608 26 6 0 5.138496 -0.616832 1.258696 27 6 0 4.007936 -0.103713 -0.816651 28 6 0 6.344643 -0.202546 0.711589 29 6 0 5.210074 0.312429 -1.373788 30 6 0 6.390328 0.267278 -0.612928 31 6 0 7.633469 0.695268 -1.181395 32 1 0 -1.542248 -2.027665 1.017403 33 1 0 -0.355617 1.018413 1.134293 34 1 0 -1.835900 0.425659 1.924258 35 1 0 -0.157223 -2.147937 -1.712952 36 1 0 -1.803880 -2.721146 -1.375102 37 1 0 -0.415026 -3.519413 -0.617064 38 1 0 -1.049491 1.210158 -1.366280 39 1 0 -2.849501 0.027229 -2.543517 40 1 0 -6.008121 -1.427824 0.988357 41 1 0 -5.258934 -0.349819 -3.109122 42 1 0 -3.501928 2.336903 2.280665 43 1 0 3.102667 -1.446900 3.198623 44 1 0 -2.616099 4.564911 -1.131413 45 1 0 5.127386 -0.983395 2.279596 46 1 0 3.094381 -0.069955 -1.398037 47 1 0 7.254724 -0.241969 1.300115 48 1 0 5.242798 0.674060 -2.395810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154889 3.637985 6.244934 2.955060 0.000000 6 N 2.575969 5.337130 8.755652 3.149411 4.799498 7 N 6.022559 4.779971 6.616446 2.808074 1.362183 8 N 7.241517 5.012559 6.467785 4.820050 2.199176 9 N 9.388878 12.859341 15.849532 9.564896 11.039886 10 C 3.913957 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112903 6.392175 2.404640 3.867677 12 C 3.742963 2.970784 6.415186 2.419867 1.457260 13 C 5.059764 2.382019 4.151933 2.432295 2.947910 14 C 3.923028 4.132480 6.421445 2.827300 5.063364 15 C 1.768805 4.155934 7.866537 3.052217 4.329675 16 C 5.260098 1.363208 3.601203 3.752051 3.504370 17 C 6.303254 3.629678 3.624704 2.761933 3.702431 18 C 2.554503 6.267839 10.020177 4.439159 5.669028 19 C 6.559980 2.344210 2.353157 4.886991 4.550735 20 C 7.441399 4.124174 2.363510 4.154149 4.704943 21 C 6.039661 3.844813 6.154970 4.231659 1.348581 22 C 1.725638 6.024476 10.191904 5.195339 5.921119 23 C 7.526505 3.603447 1.347137 5.014432 5.039115 24 C 4.000754 7.643282 11.181128 5.223398 6.599261 25 C 7.163517 5.417132 6.703074 4.055500 2.099770 26 C 4.730119 8.737574 12.488116 6.597784 7.736516 27 C 4.997735 8.066724 11.124444 4.925786 6.651751 28 C 6.107512 10.011211 13.594519 7.514163 8.740585 29 C 6.318622 9.429609 12.348541 6.092358 7.793265 30 C 6.798876 10.330671 13.539092 7.304119 8.773322 31 C 8.227312 11.721939 14.801715 8.527458 10.003811 32 H 2.781434 2.357077 6.084369 3.314283 4.139078 33 H 3.353847 3.895740 7.470159 2.605516 2.077627 34 H 3.475208 2.309145 6.371073 3.366068 2.063576 35 H 4.395668 4.985756 6.983087 2.537931 5.222318 36 H 4.792827 3.953885 5.492186 3.110955 5.218773 37 H 3.807223 4.640609 7.104795 3.857836 5.974242 38 H 5.275997 4.629494 6.440424 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339117 3.896138 40 H 6.953445 2.578651 2.616023 5.858762 5.248942 41 H 8.398246 5.207735 2.602850 4.774692 5.501419 42 H 5.941741 3.465074 6.164503 4.902964 2.137105 43 H 2.458085 6.836724 11.150900 6.243114 6.754723 44 H 8.099239 6.422300 7.213221 4.654511 3.141266 45 H 4.460954 8.715208 12.723930 7.101436 7.999193 46 H 4.925314 7.447261 10.203730 3.989874 5.989454 47 H 6.807332 10.869394 14.586898 8.555321 9.650921 48 H 7.140769 9.904124 12.468689 6.236266 8.083955 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958195 2.263725 0.000000 9 N 7.633108 10.635340 12.608809 0.000000 10 C 3.240263 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566556 2.446062 3.625694 10.404145 1.555421 13 C 4.692807 3.474083 4.457982 11.854983 1.542537 14 C 3.050493 5.429872 7.079440 10.143481 2.570062 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950510 2.585603 17 C 5.532677 3.771446 4.794576 12.265959 2.559821 18 C 1.384325 6.010961 7.768204 6.884059 4.467457 19 C 6.873644 5.288872 5.296737 14.257130 3.879800 20 C 6.870254 4.803277 5.348278 13.628004 3.857593 21 C 6.048935 2.209455 1.325951 12.216639 3.628888 22 C 2.320137 6.531671 7.994670 7.797481 4.856443 23 C 7.426520 5.450457 5.562055 14.542819 4.347264 24 C 2.461847 6.697408 8.586082 5.409884 5.568065 25 C 6.400858 1.327376 1.358438 11.656266 4.163058 26 C 3.755693 7.883853 9.659780 4.843554 6.864720 27 C 2.838256 6.471447 8.542954 4.846807 5.615126 28 C 4.892332 8.724909 10.565988 3.518450 7.959426 29 C 4.226366 7.467997 9.551916 3.521238 6.906406 30 C 5.089077 8.545905 10.523554 2.596356 7.985697 31 C 6.487330 9.668074 11.648445 1.163970 9.303087 32 H 3.334678 5.010471 6.143776 10.966605 2.150741 33 H 2.933028 2.742839 4.174207 9.418355 2.165306 34 H 4.045909 3.318163 3.932662 11.087489 2.198709 35 H 2.826215 5.329316 7.218627 9.362322 2.845344 36 H 4.087160 5.565237 7.048312 11.108715 2.785482 37 H 3.283410 6.432118 8.037181 10.194962 3.518417 38 H 3.789550 1.955362 4.093502 9.699042 1.947386 39 H 5.312559 3.618573 5.026589 11.573663 2.720136 40 H 7.600212 6.119321 5.845832 15.090237 4.741281 41 H 7.617602 5.381894 5.939586 14.049538 4.727916 42 H 6.399731 3.239110 2.152532 12.829259 4.032850 43 H 3.362963 7.398795 8.745728 7.767970 5.879040 44 H 7.108890 2.106050 2.152872 11.809215 5.000803 45 H 4.118721 8.312899 9.932582 5.643974 7.164562 46 H 2.455534 5.721223 7.879257 5.665598 4.826096 47 H 5.858997 9.678208 11.442027 3.498388 8.941535 48 H 4.854203 7.586915 9.732312 3.503401 7.224486 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856923 4.507792 17 C 3.586202 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459650 5.944433 4.303325 2.231790 19 C 4.457998 4.424019 2.457947 4.878289 5.847114 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091407 5.112154 2.804804 5.214091 6.554167 24 C 4.957893 5.563968 7.076570 5.360066 3.595841 25 C 5.686741 3.495985 4.290463 6.627010 6.184583 26 C 6.194403 6.714480 8.378526 6.636019 4.748972 27 C 5.233979 5.791944 7.081815 5.410641 4.130384 28 C 7.386265 7.832969 9.479927 7.714771 5.997410 29 C 6.598500 7.055420 8.351326 6.685478 5.518911 30 C 7.568435 7.989993 9.476287 7.744370 6.327921 31 C 8.945427 9.309616 10.775918 9.054211 7.741596 32 H 1.093659 2.838211 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260676 3.137706 35 H 2.172721 4.201324 3.570767 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796264 3.771562 39 H 3.774078 3.895030 2.132920 3.656860 4.977995 40 H 5.167463 5.105774 3.433306 5.655366 6.482975 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129773 2.887603 3.960045 6.446128 5.647554 43 H 4.968837 5.511730 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384029 6.906564 8.651705 6.939492 4.881944 46 H 4.577294 5.181749 6.231804 4.653699 3.718301 47 H 8.327265 8.741165 10.466012 8.688270 6.895608 48 H 7.057960 7.474639 8.593892 7.015687 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800899 4.352644 6.837766 4.569121 5.043401 22 C 6.691863 7.346470 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844907 1.474387 9.298040 9.216258 25 C 4.952646 4.418291 7.270853 5.637828 5.159940 26 C 9.160859 9.208751 2.518006 10.530112 10.575913 27 C 8.135038 7.619913 2.489249 9.445291 8.997571 28 C 10.354927 10.202243 3.790253 11.718134 11.583960 29 C 9.456139 8.788646 3.771492 10.750169 10.157292 30 C 10.496200 10.022487 4.287724 11.826987 11.402486 31 C 11.842531 11.241082 5.720093 13.159600 12.612415 32 H 2.750736 3.857303 4.323177 3.978580 4.823991 33 H 4.149828 4.513290 3.628377 5.486150 5.771443 34 H 2.902042 4.139860 4.791178 4.181588 5.135331 35 H 4.588925 3.870988 4.121351 5.613335 5.026833 36 H 3.402002 3.024749 5.370346 4.186842 3.872564 37 H 4.571189 4.651743 4.315639 5.534677 5.600016 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415447 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721617 4.830637 7.109794 4.414801 5.398654 43 H 7.612517 8.387923 2.218439 8.951152 9.636121 44 H 5.844302 4.979468 7.978430 6.428708 5.631607 45 H 9.289298 9.603527 2.749890 10.658833 10.943142 46 H 7.369376 6.657674 2.675478 8.636580 8.025440 47 H 11.288155 11.233569 4.665551 12.659245 12.613425 48 H 9.790284 8.865465 4.638582 11.031531 10.203238 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116593 8.889542 0.000000 24 C 7.804312 2.546449 9.844817 0.000000 25 C 2.096058 7.722290 5.704811 7.931760 0.000000 26 C 8.866467 3.040589 11.151280 1.406465 9.065501 27 C 7.928712 3.785775 9.802040 1.406135 7.695583 28 C 9.885588 4.426588 12.256479 2.431518 9.867192 29 C 9.051140 4.970837 11.038162 2.431243 8.620517 30 C 9.976761 5.237712 12.213622 2.813531 9.671281 31 C 11.193337 6.646523 13.486262 4.245916 10.733949 32 H 4.986677 4.229908 4.847639 5.704626 6.082909 33 H 3.212807 3.871120 6.152574 4.633064 3.882066 34 H 2.658149 4.642355 5.125874 6.040118 4.151326 35 H 6.441963 4.883770 5.769501 4.927684 6.570756 36 H 6.205531 5.795620 4.359809 6.424045 6.645257 37 H 7.051431 4.633136 5.967350 5.385283 7.643518 38 H 3.709967 5.718068 5.167907 5.629197 3.182079 39 H 4.733813 7.337598 3.378697 7.476988 4.359051 40 H 5.075421 8.535149 2.164661 10.006483 6.379546 41 H 5.829385 9.484965 2.145790 9.896383 5.632467 42 H 1.080850 6.991690 5.196262 8.194224 3.154959 43 H 7.673278 1.079819 9.861363 2.953570 8.536803 44 H 3.140449 8.543303 6.307218 8.497096 1.081039 45 H 9.046929 2.744150 11.396702 2.166607 9.473601 46 H 7.308790 4.047833 8.896041 2.148702 6.968508 47 H 10.748588 5.087280 13.247585 3.414328 10.790037 48 H 9.353585 5.911639 11.188428 3.414062 8.690982 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417274 33 H 5.733653 4.909780 6.823702 6.145389 7.008906 34 H 7.083217 6.476360 8.293763 7.780468 8.610066 35 H 6.262556 4.725543 7.206747 5.914077 7.064965 36 H 7.717617 6.398440 8.780436 7.641867 8.755377 37 H 6.541029 5.591908 7.645917 6.848168 7.787932 38 H 6.965599 5.254134 7.809385 6.323617 7.537073 39 H 8.870160 7.072741 9.756065 8.149010 9.442417 40 H 11.179349 10.263173 12.416468 11.595521 12.615824 41 H 11.280766 9.549392 12.217304 10.632502 11.929673 42 H 9.188357 8.482219 10.289110 9.661911 10.512515 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627919 8.110054 10.316017 8.910182 9.992708 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271138 0.000000 34 H 9.969289 2.631998 1.779506 0.000000 35 H 8.310309 3.063919 4.262855 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559515 1.776004 37 H 9.102762 2.483431 4.864426 4.903141 1.774367 38 H 8.700177 4.050710 2.602132 3.472970 3.491866 39 H 10.592182 4.314122 4.552822 4.598602 3.559431 40 H 13.975275 4.506070 6.160858 4.660336 6.484492 41 H 13.077553 5.801476 6.627303 6.136240 5.586590 42 H 11.776158 4.948296 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722176 5.433224 5.936489 44 H 10.955833 7.016596 4.777118 5.203772 7.172628 45 H 4.590950 6.867871 5.948300 7.113301 6.724855 46 H 4.608234 5.582590 4.415849 5.965815 3.871705 47 H 2.679506 8.980833 7.715786 9.136451 8.224855 48 H 2.681522 8.061401 6.627402 8.296545 6.131084 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003041 4.830395 0.000000 39 H 3.164188 4.713445 2.454638 0.000000 40 H 4.993421 6.183432 6.090261 4.956631 0.000000 41 H 4.535132 6.302391 4.815645 2.503486 4.302640 42 H 6.467755 7.226496 4.536983 5.388227 4.703640 43 H 6.827654 5.588286 6.718535 8.400806 9.375078 44 H 7.335237 8.394377 3.709958 4.758053 7.205006 45 H 8.026147 6.748360 7.500526 9.376274 11.218927 46 H 5.569766 4.982430 4.337208 6.054032 9.507587 47 H 9.765317 8.558171 8.841851 10.813942 13.319403 48 H 7.888279 7.263617 6.398455 8.119453 11.935396 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666843 0.000000 44 H 5.920344 4.170250 9.359240 0.000000 45 H 11.718163 9.246050 2.271329 10.118312 0.000000 46 H 8.531354 7.926986 4.798472 7.359528 4.300287 47 H 13.268182 11.104847 4.721840 11.245069 2.456556 48 H 10.575610 10.055083 6.354236 8.860005 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565181281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3496 3254. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1452 732. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000108 -0.000000608 -0.000000609 2 9 0.000000054 -0.000000841 -0.000000284 3 9 -0.000000108 -0.000000116 -0.000000152 4 8 -0.000000097 0.000000283 0.000000103 5 7 -0.000000252 -0.000000273 0.000000989 6 7 -0.000000023 0.000000055 -0.000000253 7 7 -0.000000204 -0.000000038 0.000000843 8 7 -0.000000265 -0.000000632 0.000001422 9 7 -0.000000253 0.000001167 0.000000164 10 6 -0.000000035 -0.000000189 0.000000127 11 6 0.000000133 -0.000000171 -0.000000479 12 6 -0.000000021 -0.000000450 0.000000296 13 6 -0.000000060 -0.000000054 -0.000000288 14 6 0.000000170 0.000000213 -0.000000830 15 6 0.000000246 -0.000000342 -0.000000476 16 6 0.000000189 -0.000000470 0.000000029 17 6 0.000000044 0.000000309 0.000000156 18 6 0.000000029 -0.000000040 -0.000000424 19 6 0.000000082 -0.000000492 -0.000000098 20 6 -0.000000010 0.000000323 -0.000000008 21 6 -0.000000139 -0.000000703 0.000000912 22 6 0.000000230 -0.000000766 -0.000000474 23 6 0.000000150 -0.000000040 -0.000000132 24 6 0.000000099 0.000000148 -0.000000228 25 6 -0.000000324 -0.000000006 0.000001433 26 6 0.000000130 -0.000000002 -0.000000338 27 6 -0.000000059 0.000000596 -0.000000214 28 6 -0.000000085 0.000000219 -0.000000138 29 6 -0.000000079 0.000000822 -0.000000011 30 6 -0.000000062 0.000000711 -0.000000107 31 6 0.000000116 0.000001032 -0.000000067 32 1 0.000000227 -0.000000441 -0.000000582 33 1 -0.000000029 -0.000000369 0.000000380 34 1 -0.000000000 -0.000000764 0.000000216 35 1 0.000000094 0.000000546 -0.000000647 36 1 0.000000171 0.000000310 -0.000000803 37 1 0.000000231 0.000000184 -0.000001117 38 1 -0.000000136 0.000000413 0.000000461 39 1 -0.000000081 0.000000602 0.000000145 40 1 0.000000117 -0.000000798 -0.000000230 41 1 -0.000000084 0.000000609 0.000000068 42 1 -0.000000097 -0.000000954 0.000000850 43 1 0.000000254 -0.000000828 -0.000000513 44 1 -0.000000395 0.000000185 0.000001583 45 1 0.000000128 -0.000000348 -0.000000408 46 1 -0.000000037 0.000000682 -0.000000088 47 1 0.000000070 0.000000145 -0.000000242 48 1 -0.000000138 0.000001182 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001583 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000040 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -7.69D-11 DEPred=-1.93D-11 R= 3.99D+00 Trust test= 3.99D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.11253263D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 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D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.805583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801158 2.573662 2 9 0 -3.571807 -1.088436 1.762074 3 9 0 -7.055758 -1.114345 -1.388144 4 8 0 -0.881494 0.248942 -1.298833 5 7 0 -2.097694 2.061156 0.693433 6 7 0 1.545450 -1.031312 0.247029 7 7 0 -1.780920 2.763222 -0.430090 8 7 0 -3.429266 3.811261 0.714034 9 7 0 8.644191 1.043175 -1.642077 10 6 0 -1.567085 -0.226786 -0.158142 11 6 0 -0.895876 -1.588493 0.252269 12 6 0 -1.417773 0.807711 0.993751 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813846 -2.555117 -0.943461 15 6 0 0.473756 -1.417743 0.869460 16 6 0 -3.985249 -0.883652 0.479318 17 6 0 -3.549060 -0.283556 -1.777165 18 6 0 2.657254 -1.002423 1.071294 19 6 0 -5.327665 -1.107729 0.209041 20 6 0 -4.888881 -0.495664 -2.100923 21 6 0 -3.082334 2.703240 1.354404 22 6 0 2.414600 -1.387450 2.368532 23 6 0 -5.757332 -0.904310 -1.097018 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610167 3.797928 -0.369596 26 6 0 5.138486 -0.616785 1.258712 27 6 0 4.007944 -0.103756 -0.816666 28 6 0 6.344633 -0.202498 0.711607 29 6 0 5.210083 0.312387 -1.373803 30 6 0 6.390328 0.267281 -0.612926 31 6 0 7.633469 0.695271 -1.181392 32 1 0 -1.542248 -2.027672 1.017393 33 1 0 -0.355613 1.018406 1.134291 34 1 0 -1.835895 0.425651 1.924257 35 1 0 -0.157223 -2.147933 -1.712962 36 1 0 -1.803881 -2.721142 -1.375115 37 1 0 -0.415029 -3.519414 -0.617081 38 1 0 -1.049491 1.210159 -1.366280 39 1 0 -2.849505 0.027236 -2.543516 40 1 0 -6.008121 -1.427820 0.988360 41 1 0 -5.258940 -0.349803 -3.109117 42 1 0 -3.501919 2.336898 2.280675 43 1 0 3.102667 -1.446926 3.198615 44 1 0 -2.616096 4.564913 -1.131399 45 1 0 5.127368 -0.983309 2.279627 46 1 0 3.094396 -0.070031 -1.398066 47 1 0 7.254707 -0.241885 1.300146 48 1 0 5.242814 0.673984 -2.395836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676225 4.289000 6.323612 0.000000 5 N 5.154889 3.637985 6.244932 2.955061 0.000000 6 N 2.575968 5.337129 8.755653 3.149412 4.799493 7 N 6.022560 4.779971 6.616443 2.808075 1.362184 8 N 7.241516 5.012558 6.467782 4.820051 2.199176 9 N 9.388879 12.859340 15.849536 9.564900 11.039882 10 C 3.913957 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112905 6.392177 2.404639 3.867677 12 C 3.742963 2.970785 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132484 6.421451 2.827297 5.063365 15 C 1.768805 4.155934 7.866538 3.052218 4.329675 16 C 5.260096 1.363207 3.601203 3.752050 3.504369 17 C 6.303253 3.629678 3.624705 2.761931 3.702430 18 C 2.554503 6.267837 10.020178 4.439161 5.669023 19 C 6.559978 2.344210 2.353157 4.886990 4.550734 20 C 7.441397 4.124174 2.363510 4.154147 4.704942 21 C 6.039660 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191904 5.195343 5.921119 23 C 7.526503 3.603447 1.347137 5.014431 5.039113 24 C 4.000754 7.643280 11.181130 5.223400 6.599255 25 C 7.163517 5.417132 6.703070 4.055501 2.099770 26 C 4.730119 8.737564 12.488114 6.597778 7.736485 27 C 4.997736 8.066730 11.124451 4.925798 6.651771 28 C 6.107512 10.011202 13.594518 7.514158 8.740558 29 C 6.318624 9.429615 12.348548 6.092369 7.793283 30 C 6.798877 10.330669 13.539095 7.304122 8.773316 31 C 8.227312 11.721938 14.801718 8.527462 10.003807 32 H 2.781432 2.357080 6.084371 3.314283 4.139080 33 H 3.353849 3.895742 7.470158 2.605516 2.077626 34 H 3.475206 2.309146 6.371073 3.366068 2.063575 35 H 4.395667 4.985760 6.983094 2.537929 5.222317 36 H 4.792827 3.953891 5.492192 3.110951 5.218773 37 H 3.807223 4.640613 7.104800 3.857834 5.974243 38 H 5.275998 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339114 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774690 5.501417 42 H 5.941739 3.465074 6.164502 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243119 6.754726 44 H 8.099241 6.422299 7.213217 4.654513 3.141266 45 H 4.460954 8.715191 12.723926 7.101425 7.999144 46 H 4.925316 7.447275 10.203741 3.989899 5.989501 47 H 6.807331 10.869381 14.586895 8.555312 9.650881 48 H 7.140771 9.904135 12.468699 6.236283 8.083989 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958190 2.263725 0.000000 9 N 7.633109 10.635338 12.608803 0.000000 10 C 3.240262 3.009955 4.531472 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566551 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457982 11.854985 1.542537 14 C 3.050496 5.429871 7.079440 10.143483 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733542 12.950511 2.585603 17 C 5.532678 3.771444 4.794575 12.265962 2.559820 18 C 1.384325 6.010958 7.768198 6.884059 4.467456 19 C 6.873645 5.288870 5.296735 14.257131 3.879799 20 C 6.870256 4.803274 5.348276 13.628008 3.857593 21 C 6.048929 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531673 7.994669 7.797482 4.856443 23 C 7.426521 5.450453 5.562052 14.542822 4.347263 24 C 2.461847 6.697404 8.586074 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656262 4.163059 26 C 3.755695 7.883824 9.659743 4.843554 6.864711 27 C 2.838255 6.471472 8.542979 4.846807 5.615136 28 C 4.892333 8.724883 10.565953 3.518451 7.959418 29 C 4.226365 7.468019 9.551939 3.521238 6.906414 30 C 5.089077 8.545902 10.523547 2.596356 7.985697 31 C 6.487330 9.668071 11.648439 1.163970 9.303087 32 H 3.334677 5.010472 6.143778 10.966605 2.150741 33 H 2.933022 2.742840 4.174207 9.418349 2.165306 34 H 4.045903 3.318163 3.932661 11.087483 2.198709 35 H 2.826217 5.329315 7.218627 9.362323 2.845344 36 H 4.087162 5.565235 7.048312 11.108716 2.785481 37 H 3.283415 6.432118 8.037182 10.194965 3.518417 38 H 3.789548 1.955363 4.093503 9.699042 1.947386 39 H 5.312560 3.618572 5.026589 11.573667 2.720135 40 H 7.600212 6.119319 5.845829 15.090238 4.741281 41 H 7.617604 5.381890 5.939583 14.049543 4.727915 42 H 6.399725 3.239110 2.152531 12.829251 4.032851 43 H 3.362963 7.398801 8.745731 7.767972 5.879042 44 H 7.108887 2.106050 2.152872 11.809213 5.000804 45 H 4.118725 8.312851 9.932521 5.643974 7.164548 46 H 2.455531 5.721277 7.879312 5.665598 4.826115 47 H 5.858999 9.678168 11.441975 3.498389 8.941524 48 H 4.854202 7.586956 9.732356 3.503402 7.224499 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098631 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856927 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459645 5.944433 4.303328 2.231790 19 C 4.458000 4.424018 2.457947 4.878294 5.847115 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663141 6.170619 5.464746 22 C 3.934239 4.625564 6.236000 4.770284 2.452552 23 C 5.091409 5.112153 2.804804 5.214096 6.554168 24 C 4.957893 5.563962 7.076570 5.360069 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194406 6.714456 8.378520 6.636034 4.748974 27 C 5.233977 5.791959 7.081823 5.410630 4.130384 28 C 7.386267 7.832948 9.479922 7.714784 5.997410 29 C 6.598499 7.055432 8.351334 6.685469 5.518910 30 C 7.568436 7.989988 9.476289 7.744372 6.327922 31 C 8.945428 9.309611 10.775920 9.054213 7.741596 32 H 1.093659 2.838213 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158977 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762344 3.796261 3.771562 39 H 3.774077 3.895029 2.132919 3.656860 4.977995 40 H 5.167466 5.105774 3.433306 5.655371 6.482976 41 H 5.645317 5.738287 3.432396 5.414087 7.059276 42 H 5.129774 2.887603 3.960046 6.446130 5.647553 43 H 4.968836 5.511732 7.240145 5.807233 3.512404 44 H 6.537439 4.479823 5.093920 7.346989 7.024444 45 H 6.384034 6.906526 8.651694 6.939517 4.881947 46 H 4.577292 5.181784 6.231819 4.653673 3.718300 47 H 8.327268 8.741134 10.466003 8.688289 6.895609 48 H 7.057958 7.474663 8.593904 7.015670 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352644 6.837759 4.569119 5.043400 22 C 6.691861 7.346470 1.374757 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216260 25 C 4.952645 4.418290 7.270849 5.637826 5.159938 26 C 9.160851 9.208748 2.518006 10.530107 10.575912 27 C 8.135044 7.619921 2.489249 9.445297 8.997578 28 C 10.354921 10.202240 3.790253 11.718130 11.583959 29 C 9.456146 8.788654 3.771493 10.750175 10.157299 30 C 10.496201 10.022489 4.287725 11.826988 11.402490 31 C 11.842532 11.241085 5.720094 13.159602 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628371 5.486150 5.771442 34 H 2.902042 4.139859 4.791172 4.181588 5.135331 35 H 4.588930 3.870992 4.121353 5.613340 5.026838 36 H 3.402007 3.024750 5.370348 4.186849 3.872567 37 H 4.571192 4.651744 4.315643 5.534682 5.600019 38 H 4.050796 2.940723 4.957543 5.114392 4.265026 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830638 7.109787 4.414801 5.398654 43 H 7.612516 8.387924 2.218439 8.951151 9.636122 44 H 5.844301 4.979467 7.978428 6.428705 5.631604 45 H 9.289285 9.603521 2.749891 10.658824 10.943138 46 H 7.369390 6.657688 2.675478 8.636592 8.025452 47 H 11.288145 11.233563 4.665551 12.659237 12.613422 48 H 9.790295 8.865477 4.638583 11.031542 10.203249 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116591 8.889542 0.000000 24 C 7.804304 2.546449 9.844818 0.000000 25 C 2.096058 7.722291 5.704808 7.931754 0.000000 26 C 8.866431 3.040588 11.151277 1.406466 9.065467 27 C 7.928734 3.785777 9.802046 1.406135 7.695610 28 C 9.885556 4.426587 12.256477 2.431518 9.867160 29 C 9.051158 4.970839 11.038169 2.431243 8.620542 30 C 9.976753 5.237713 12.213624 2.813532 9.671276 31 C 11.193330 6.646524 13.486265 4.245917 10.733945 32 H 4.986679 4.229907 4.847640 5.704626 6.082911 33 H 3.212806 3.871121 6.152573 4.633056 3.882066 34 H 2.658149 4.642352 5.125873 6.040111 4.151326 35 H 6.441963 4.883770 5.769507 4.927687 6.570756 36 H 6.205532 5.795621 4.359815 6.424047 6.645256 37 H 7.051432 4.633137 5.967354 5.385288 7.643519 38 H 3.709968 5.718070 5.167906 5.629196 3.182081 39 H 4.733813 7.337599 3.378697 7.476989 4.359051 40 H 5.075419 8.535148 2.164662 10.006482 6.379543 41 H 5.829383 9.484966 2.145790 9.896385 5.632464 42 H 1.080850 6.991687 5.196261 8.194215 3.154959 43 H 7.673280 1.079819 9.861363 2.953571 8.536808 44 H 3.140449 8.543305 6.307214 8.497091 1.081040 45 H 9.046872 2.744147 11.396696 2.166607 9.473545 46 H 7.308838 4.047836 8.896052 2.148702 6.968565 47 H 10.748540 5.087278 13.247580 3.414328 10.789989 48 H 9.353623 5.911642 11.188438 3.414062 8.691029 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535760 8.417275 33 H 5.733624 4.909797 6.823676 6.145402 7.008899 34 H 7.083192 6.476372 8.293741 7.780478 8.610059 35 H 6.262571 4.725530 7.206760 5.914067 7.064967 36 H 7.717631 6.398429 8.780448 7.641858 8.755379 37 H 6.541053 5.591891 7.645938 6.848154 7.787936 38 H 6.965584 5.254151 7.809371 6.323632 7.537073 39 H 8.870157 7.072749 9.756063 8.149018 9.442420 40 H 11.179343 10.263179 12.416463 11.595527 12.615824 41 H 11.280766 9.549399 12.217305 10.632510 11.929678 42 H 9.188321 8.482238 10.289076 9.661927 10.512506 43 H 2.932049 4.329679 4.271318 5.333234 5.317430 44 H 9.627885 8.110083 10.315986 8.910209 9.992704 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969283 2.632001 1.779506 0.000000 35 H 8.310311 3.063919 4.262852 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102765 2.483430 4.864426 4.903142 1.774367 38 H 8.700178 4.050710 2.602131 3.472969 3.491864 39 H 10.592186 4.314121 4.552821 4.598601 3.559433 40 H 13.975276 4.506072 6.160858 4.660336 6.484498 41 H 13.077558 5.801477 6.627302 6.136239 5.586595 42 H 11.776150 4.948299 3.598869 2.560377 6.873852 43 H 6.655947 5.164323 4.722181 5.433224 5.936487 44 H 10.955831 7.016598 4.777118 5.203772 7.172627 45 H 4.590950 6.867875 5.948255 7.113261 6.724881 46 H 4.608234 5.582586 4.415890 5.965844 3.871675 47 H 2.679506 8.980835 7.715750 9.136419 8.224874 48 H 2.681522 8.061399 6.627428 8.296565 6.131063 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830393 0.000000 39 H 3.164185 4.713444 2.454636 0.000000 40 H 4.993429 6.183437 6.090260 4.956631 0.000000 41 H 4.535134 6.302393 4.815644 2.503486 4.302640 42 H 6.467758 7.226498 4.536984 5.388227 4.703640 43 H 6.827653 5.588285 6.718540 8.400807 9.375076 44 H 7.335236 8.394378 3.709960 4.758053 7.205003 45 H 8.026171 6.748400 7.500501 9.376268 11.218916 46 H 5.569743 4.982393 4.337245 6.054046 9.507599 47 H 9.765335 8.558201 8.841830 10.813938 13.319394 48 H 7.888261 7.263590 6.398482 8.119465 11.935406 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920341 4.170250 9.359246 0.000000 45 H 11.718161 9.245992 2.271320 10.118257 0.000000 46 H 8.531365 7.927030 4.798477 7.359589 4.300288 47 H 13.268181 11.104798 4.721837 11.245020 2.456555 48 H 10.575621 10.055117 6.354240 8.860056 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565103449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2408 727. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000397 -0.000000943 -0.000000601 2 9 0.000000185 -0.000000855 -0.000000175 3 9 0.000000156 -0.000000071 -0.000000095 4 8 -0.000000032 0.000000446 0.000000157 5 7 0.000000017 -0.000000429 0.000000464 6 7 0.000000337 0.000000036 -0.000000560 7 7 -0.000000351 0.000000005 0.000001241 8 7 -0.000000408 -0.000000235 0.000001340 9 7 -0.000000079 0.000001216 0.000000087 10 6 0.000000023 0.000000050 -0.000000067 11 6 0.000000082 -0.000000153 -0.000000529 12 6 -0.000000100 -0.000000343 0.000000373 13 6 0.000000080 -0.000000121 0.000000178 14 6 0.000000133 0.000000259 -0.000000738 15 6 -0.000000144 -0.000000150 -0.000000236 16 6 -0.000000059 -0.000000474 -0.000000256 17 6 -0.000000079 0.000000313 -0.000000036 18 6 0.000000235 -0.000000294 -0.000000128 19 6 0.000000100 -0.000000461 -0.000000247 20 6 -0.000000096 0.000000286 0.000000033 21 6 -0.000000103 -0.000000834 0.000001095 22 6 0.000000094 -0.000000380 -0.000000572 23 6 -0.000000047 -0.000000128 -0.000000017 24 6 -0.000000020 0.000000114 -0.000000315 25 6 -0.000000163 -0.000000236 0.000001197 26 6 -0.000000029 -0.000000041 -0.000000310 27 6 -0.000000025 0.000000540 -0.000000003 28 6 0.000000094 0.000000221 -0.000000156 29 6 -0.000000200 0.000000879 -0.000000092 30 6 -0.000000082 0.000000660 -0.000000025 31 6 -0.000000011 0.000001012 -0.000000009 32 1 0.000000141 -0.000000478 -0.000000571 33 1 -0.000000076 -0.000000433 0.000000366 34 1 0.000000033 -0.000000780 0.000000243 35 1 0.000000135 0.000000559 -0.000000691 36 1 0.000000148 0.000000312 -0.000000802 37 1 0.000000263 0.000000147 -0.000001092 38 1 -0.000000135 0.000000309 0.000000456 39 1 -0.000000083 0.000000614 0.000000099 40 1 0.000000150 -0.000000773 -0.000000284 41 1 -0.000000065 0.000000609 0.000000072 42 1 -0.000000171 -0.000001058 0.000000988 43 1 0.000000104 -0.000000781 -0.000000623 44 1 -0.000000412 0.000000176 0.000001616 45 1 0.000000154 -0.000000361 -0.000000487 46 1 -0.000000050 0.000000717 -0.000000092 47 1 0.000000073 0.000000120 -0.000000279 48 1 -0.000000113 0.000001212 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001616 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000056 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 3.73D-11 DEPred=-8.81D-12 R=-4.23D+00 Trust test=-4.23D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.69922083D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 -0.00000 0.00000 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D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.798275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801138 2.573674 2 9 0 -3.571809 -1.088428 1.762077 3 9 0 -7.055753 -1.114365 -1.388148 4 8 0 -0.881492 0.248941 -1.298830 5 7 0 -2.097699 2.061162 0.693423 6 7 0 1.545451 -1.031311 0.247035 7 7 0 -1.780923 2.763222 -0.430101 8 7 0 -3.429274 3.811265 0.714012 9 7 0 8.644191 1.043173 -1.642080 10 6 0 -1.567085 -0.226784 -0.158139 11 6 0 -0.895875 -1.588487 0.252280 12 6 0 -1.417777 0.807719 0.993749 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813844 -2.555118 -0.943445 15 6 0 0.473757 -1.417733 0.869470 16 6 0 -3.985248 -0.883652 0.479318 17 6 0 -3.549056 -0.283567 -1.777166 18 6 0 2.657255 -1.002418 1.071299 19 6 0 -5.327664 -1.107734 0.209040 20 6 0 -4.888877 -0.495681 -2.100926 21 6 0 -3.082342 2.703247 1.354388 22 6 0 2.414601 -1.387430 2.368542 23 6 0 -5.757329 -0.904325 -1.097021 24 6 0 3.950186 -0.573005 0.507603 25 6 0 -2.610172 3.797927 -0.369616 26 6 0 5.138501 -0.616856 1.258689 27 6 0 4.007932 -0.103692 -0.816642 28 6 0 6.344648 -0.202569 0.711582 29 6 0 5.210070 0.312451 -1.373780 30 6 0 6.390328 0.267278 -0.612927 31 6 0 7.633469 0.695269 -1.181394 32 1 0 -1.542248 -2.027663 1.017406 33 1 0 -0.355617 1.018415 1.134291 34 1 0 -1.835901 0.425663 1.924257 35 1 0 -0.157221 -2.147938 -1.712948 36 1 0 -1.803879 -2.721147 -1.375098 37 1 0 -0.415025 -3.519413 -0.617060 38 1 0 -1.049492 1.210157 -1.366283 39 1 0 -2.849501 0.027223 -2.543518 40 1 0 -6.008120 -1.427823 0.988359 41 1 0 -5.258934 -0.349827 -3.109122 42 1 0 -3.501929 2.336908 2.280660 43 1 0 3.102666 -1.446892 3.198626 44 1 0 -2.616101 4.564908 -1.131423 45 1 0 5.127393 -0.983439 2.279582 46 1 0 3.094374 -0.069917 -1.398023 47 1 0 7.254732 -0.242010 1.300101 48 1 0 5.242791 0.674100 -2.395795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782201 4.697069 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154889 3.637985 6.244935 2.955060 0.000000 6 N 2.575969 5.337131 8.755652 3.149412 4.799499 7 N 6.022559 4.779971 6.616447 2.808073 1.362183 8 N 7.241517 5.012558 6.467786 4.820049 2.199176 9 N 9.388878 12.859342 15.849533 9.564897 11.039886 10 C 3.913957 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112904 6.392175 2.404640 3.867677 12 C 3.742963 2.970784 6.415187 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432296 2.947911 14 C 3.923028 4.132481 6.421445 2.827299 5.063364 15 C 1.768805 4.155934 7.866536 3.052217 4.329675 16 C 5.260098 1.363208 3.601203 3.752051 3.504370 17 C 6.303254 3.629678 3.624704 2.761933 3.702432 18 C 2.554503 6.267840 10.020177 4.439160 5.669030 19 C 6.559980 2.344210 2.353157 4.886991 4.550736 20 C 7.441398 4.124174 2.363510 4.154149 4.704944 21 C 6.039662 3.844813 6.154971 4.231658 1.348581 22 C 1.725638 6.024476 10.191904 5.195340 5.921120 23 C 7.526504 3.603447 1.347137 5.014433 5.039116 24 C 4.000753 7.643283 11.181129 5.223400 6.599263 25 C 7.163517 5.417132 6.703075 4.055499 2.099770 26 C 4.730119 8.737578 12.488118 6.597789 7.736529 27 C 4.997734 8.066720 11.124442 4.925781 6.651738 28 C 6.107512 10.011214 13.594520 7.514167 8.740596 29 C 6.318622 9.429606 12.348540 6.092354 7.793254 30 C 6.798875 10.330671 13.539092 7.304120 8.773322 31 C 8.227312 11.721939 14.801715 8.527459 10.003811 32 H 2.781434 2.357078 6.084368 3.314283 4.139079 33 H 3.353847 3.895740 7.470159 2.605516 2.077627 34 H 3.475208 2.309145 6.371073 3.366068 2.063576 35 H 4.395668 4.985757 6.983088 2.537930 5.222317 36 H 4.792828 3.953887 5.492186 3.110954 5.218773 37 H 3.807224 4.640611 7.104795 3.857835 5.974242 38 H 5.275997 4.629493 6.440424 0.978115 2.462790 39 H 6.519096 4.506057 4.508953 2.339117 3.896139 40 H 6.953445 2.578651 2.616023 5.858762 5.248942 41 H 8.398246 5.207735 2.602850 4.774692 5.501420 42 H 5.941742 3.465074 6.164504 4.902963 2.137105 43 H 2.458085 6.836724 11.150900 6.243114 6.754723 44 H 8.099240 6.422299 7.213222 4.654511 3.141266 45 H 4.460954 8.715214 12.723932 7.101443 7.999216 46 H 4.925313 7.447254 10.203727 3.989864 5.989429 47 H 6.807332 10.869399 14.586901 8.555327 9.650939 48 H 7.140769 9.904119 12.468687 6.236259 8.083935 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958196 2.263724 0.000000 9 N 7.633109 10.635340 12.608809 0.000000 10 C 3.240264 3.009954 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566558 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474083 4.457982 11.854983 1.542537 14 C 3.050492 5.429871 7.079439 10.143481 2.570062 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950511 2.585603 17 C 5.532677 3.771446 4.794576 12.265960 2.559821 18 C 1.384325 6.010963 7.768206 6.884059 4.467458 19 C 6.873645 5.288873 5.296737 14.257130 3.879799 20 C 6.870254 4.803278 5.348279 13.628005 3.857593 21 C 6.048936 2.209455 1.325951 12.216638 3.628887 22 C 2.320137 6.531672 7.994672 7.797481 4.856443 23 C 7.426520 5.450457 5.562055 14.542820 4.347264 24 C 2.461847 6.697410 8.586085 5.409885 5.568066 25 C 6.400860 1.327376 1.358438 11.656266 4.163057 26 C 3.755692 7.883867 9.659797 4.843555 6.864724 27 C 2.838257 6.471434 8.542940 4.846807 5.615122 28 C 4.892331 8.724921 10.566003 3.518451 7.959430 29 C 4.226366 7.467985 9.551902 3.521239 6.906402 30 C 5.089077 8.545906 10.523554 2.596356 7.985697 31 C 6.487330 9.668074 11.648445 1.163970 9.303087 32 H 3.334678 5.010471 6.143776 10.966606 2.150741 33 H 2.933030 2.742839 4.174207 9.418354 2.165306 34 H 4.045910 3.318163 3.932662 11.087488 2.198709 35 H 2.826213 5.329315 7.218626 9.362322 2.845344 36 H 4.087159 5.565236 7.048311 11.108715 2.785482 37 H 3.283409 6.432117 8.037181 10.194962 3.518417 38 H 3.789552 1.955362 4.093501 9.699043 1.947386 39 H 5.312559 3.618574 5.026590 11.573664 2.720136 40 H 7.600212 6.119321 5.845832 15.090237 4.741281 41 H 7.617603 5.381895 5.939587 14.049539 4.727916 42 H 6.399733 3.239110 2.152532 12.829259 4.032850 43 H 3.362962 7.398795 8.745728 7.767970 5.879040 44 H 7.108891 2.106050 2.152872 11.809215 5.000803 45 H 4.118720 8.312923 9.932610 5.643975 7.164570 46 H 2.455536 5.721195 7.879229 5.665598 4.826087 47 H 5.858996 9.678227 11.442051 3.498389 8.941541 48 H 4.854204 7.586892 9.732287 3.503402 7.224480 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856923 4.507792 17 C 3.586201 3.662135 1.400478 3.651906 4.947125 18 C 3.693102 4.459652 5.944434 4.303324 2.231790 19 C 4.457998 4.424019 2.457947 4.878289 5.847114 20 C 4.761918 4.829534 2.447150 4.710301 6.199296 21 C 4.941079 2.548306 3.663140 6.170618 5.464748 22 C 3.934240 4.625566 6.236001 4.770284 2.452552 23 C 5.091407 5.112154 2.804804 5.214091 6.554167 24 C 4.957893 5.563970 7.076571 5.360065 3.595841 25 C 5.686741 3.495985 4.290463 6.627009 6.184583 26 C 6.194402 6.714490 8.378530 6.636012 4.748972 27 C 5.233979 5.791935 7.081812 5.410647 4.130385 28 C 7.386264 7.832977 9.479930 7.714765 5.997409 29 C 6.598500 7.055412 8.351324 6.685483 5.518911 30 C 7.568435 7.989993 9.476288 7.744370 6.327921 31 C 8.945428 9.309616 10.775919 9.054211 7.741596 32 H 1.093659 2.838211 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137707 35 H 2.172721 4.201324 3.570767 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796263 3.771562 39 H 3.774077 3.895031 2.132920 3.656859 4.977994 40 H 5.167463 5.105774 3.433306 5.655366 6.482975 41 H 5.645315 5.738288 3.432396 5.414082 7.059275 42 H 5.129773 2.887603 3.960045 6.446128 5.647554 43 H 4.968837 5.511729 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093919 7.346988 7.024443 45 H 6.384027 6.906581 8.651710 6.939480 4.881943 46 H 4.577296 5.181730 6.231797 4.653711 3.718302 47 H 8.327264 8.741178 10.466017 8.688262 6.895607 48 H 7.057962 7.474625 8.593887 7.015696 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800899 4.352645 6.837768 4.569121 5.043402 22 C 6.691863 7.346470 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941563 7.844908 1.474387 9.298041 9.216259 25 C 4.952646 4.418291 7.270855 5.637828 5.159941 26 C 9.160862 9.208754 2.518005 10.530115 10.575916 27 C 8.135035 7.619911 2.489249 9.445289 8.997569 28 C 10.354930 10.202245 3.790253 11.718137 11.583962 29 C 9.456137 8.788644 3.771492 10.750167 10.157291 30 C 10.496201 10.022487 4.287724 11.826987 11.402487 31 C 11.842532 11.241083 5.720094 13.159601 12.612416 32 H 2.750736 3.857302 4.323177 3.978579 4.823991 33 H 4.149828 4.513291 3.628379 5.486150 5.771443 34 H 2.902042 4.139860 4.791180 4.181589 5.135332 35 H 4.588926 3.870988 4.121350 5.613336 5.026833 36 H 3.402003 3.024748 5.370345 4.186843 3.872562 37 H 4.571190 4.651742 4.315637 5.534678 5.600015 38 H 4.050796 2.940724 4.957546 5.114393 4.265027 39 H 3.355168 1.083173 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415447 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721618 4.830638 7.109796 4.414802 5.398655 43 H 7.612517 8.387923 2.218438 8.951152 9.636120 44 H 5.844302 4.979469 7.978433 6.428708 5.631608 45 H 9.289303 9.603531 2.749889 10.658837 10.943145 46 H 7.369371 6.657669 2.675478 8.636575 8.025437 47 H 11.288160 11.233573 4.665551 12.659249 12.613428 48 H 9.790280 8.865461 4.638582 11.031528 10.203236 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116594 8.889542 0.000000 24 C 7.804314 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704812 7.931762 0.000000 26 C 8.866481 3.040590 11.151282 1.406465 9.065518 27 C 7.928699 3.785774 9.802038 1.406135 7.695568 28 C 9.885601 4.426588 12.256481 2.431518 9.867206 29 C 9.051128 4.970836 11.038160 2.431243 8.620503 30 C 9.976761 5.237712 12.213622 2.813531 9.671282 31 C 11.193337 6.646523 13.486263 4.245917 10.733949 32 H 4.986678 4.229908 4.847638 5.704626 6.082909 33 H 3.212807 3.871121 6.152574 4.633065 3.882066 34 H 2.658149 4.642355 5.125874 6.040119 4.151326 35 H 6.441963 4.883769 5.769501 4.927682 6.570755 36 H 6.205531 5.795620 4.359809 6.424044 6.645256 37 H 7.051432 4.633136 5.967350 5.385281 7.643518 38 H 3.709966 5.718069 5.167907 5.629200 3.182078 39 H 4.733814 7.337598 3.378697 7.476988 4.359052 40 H 5.075421 8.535149 2.164661 10.006483 6.379546 41 H 5.829386 9.484965 2.145790 9.896383 5.632468 42 H 1.080850 6.991692 5.196263 8.194226 3.154959 43 H 7.673278 1.079819 9.861363 2.953569 8.536803 44 H 3.140449 8.543304 6.307219 8.497098 1.081039 45 H 9.046955 2.744151 11.396705 2.166607 9.473628 46 H 7.308764 4.047832 8.896037 2.148702 6.968478 47 H 10.748609 5.087280 13.247588 3.414328 10.790059 48 H 9.353564 5.911638 11.188426 3.414062 8.690956 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832349 6.153853 8.101088 7.535762 8.417275 33 H 5.733665 4.909769 6.823711 6.145379 7.008906 34 H 7.083227 6.476352 8.293771 7.780461 8.610066 35 H 6.262548 4.725549 7.206740 5.914082 7.064964 36 H 7.717610 6.398445 8.780430 7.641872 8.755377 37 H 6.541018 5.591917 7.645908 6.848175 7.787931 38 H 6.965608 5.254126 7.809393 6.323611 7.537074 39 H 8.870163 7.072739 9.756068 8.149009 9.442418 40 H 11.179352 10.263170 12.416470 11.595519 12.615824 41 H 11.280768 9.549391 12.217306 10.632501 11.929674 42 H 9.188371 8.482207 10.289122 9.661899 10.512515 43 H 2.932053 4.329673 4.271320 5.333229 5.317428 44 H 9.627936 8.110039 10.316032 8.910167 9.992709 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411409 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271139 0.000000 34 H 9.969289 2.631999 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776005 37 H 9.102762 2.483431 4.864426 4.903142 1.774367 38 H 8.700179 4.050710 2.602132 3.472970 3.491865 39 H 10.592183 4.314121 4.552823 4.598603 3.559430 40 H 13.975275 4.506070 6.160858 4.660336 6.484493 41 H 13.077554 5.801475 6.627304 6.136240 5.586589 42 H 11.776158 4.948297 3.598870 2.560377 6.873851 43 H 6.655945 5.164325 4.722176 5.433224 5.936488 44 H 10.955834 7.016596 4.777118 5.203772 7.172626 45 H 4.590951 6.867868 5.948321 7.113318 6.724843 46 H 4.608235 5.582591 4.415826 5.965798 3.871720 47 H 2.679506 8.980832 7.715801 9.136463 8.224845 48 H 2.681522 8.061403 6.627385 8.296532 6.131094 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830395 0.000000 39 H 3.164185 4.713443 2.454638 0.000000 40 H 4.993422 6.183433 6.090260 4.956631 0.000000 41 H 4.535130 6.302389 4.815646 2.503486 4.302640 42 H 6.467756 7.226497 4.536982 5.388228 4.703641 43 H 6.827654 5.588287 6.718535 8.400805 9.375078 44 H 7.335236 8.394376 3.709957 4.758054 7.205006 45 H 8.026136 6.748340 7.500540 9.376278 11.218931 46 H 5.569778 4.982449 4.337190 6.054027 9.507583 47 H 9.765308 8.558157 8.841862 10.813946 13.319407 48 H 7.888287 7.263630 6.398443 8.119450 11.935392 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666843 0.000000 44 H 5.920345 4.170251 9.359240 0.000000 45 H 11.718165 9.246076 2.271332 10.118341 0.000000 46 H 8.531352 7.926962 4.798469 7.359498 4.300287 47 H 13.268184 11.104867 4.721842 11.245093 2.456557 48 H 10.575608 10.055063 6.354234 8.859977 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564769356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2264 2092. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 -0.000000010 -0.000000601 -0.000000568 2 9 0.000000070 -0.000000843 -0.000000250 3 9 -0.000000131 -0.000000118 -0.000000155 4 8 -0.000000112 0.000000267 0.000000112 5 7 -0.000000379 -0.000000291 0.000001127 6 7 -0.000000261 0.000000014 -0.000000105 7 7 -0.000000086 -0.000000034 0.000000685 8 7 -0.000000163 -0.000000810 0.000001450 9 7 -0.000000285 0.000001158 0.000000179 10 6 -0.000000024 -0.000000222 0.000000121 11 6 0.000000150 -0.000000120 -0.000000361 12 6 0.000000044 -0.000000548 0.000000275 13 6 -0.000000084 -0.000000026 -0.000000334 14 6 0.000000196 0.000000224 -0.000000844 15 6 0.000000476 -0.000000358 -0.000000690 16 6 0.000000282 -0.000000437 -0.000000018 17 6 0.000000022 0.000000299 0.000000188 18 6 -0.000000058 0.000000039 -0.000000662 19 6 0.000000042 -0.000000506 -0.000000065 20 6 0.000000049 0.000000334 -0.000000002 21 6 -0.000000214 -0.000000552 0.000000893 22 6 0.000000231 -0.000000833 -0.000000394 23 6 0.000000143 -0.000000029 -0.000000208 24 6 0.000000148 0.000000166 -0.000000230 25 6 -0.000000453 0.000000091 0.000001532 26 6 0.000000187 0.000000020 -0.000000368 27 6 -0.000000055 0.000000602 -0.000000249 28 6 -0.000000078 0.000000244 -0.000000203 29 6 -0.000000014 0.000000813 0.000000026 30 6 -0.000000085 0.000000698 -0.000000077 31 6 0.000000072 0.000001014 -0.000000049 32 1 0.000000246 -0.000000429 -0.000000596 33 1 -0.000000041 -0.000000359 0.000000385 34 1 -0.000000003 -0.000000751 0.000000190 35 1 0.000000067 0.000000531 -0.000000626 36 1 0.000000183 0.000000306 -0.000000800 37 1 0.000000224 0.000000185 -0.000001118 38 1 -0.000000131 0.000000426 0.000000452 39 1 -0.000000093 0.000000601 0.000000172 40 1 0.000000104 -0.000000807 -0.000000210 41 1 -0.000000090 0.000000606 0.000000081 42 1 -0.000000064 -0.000000940 0.000000784 43 1 0.000000333 -0.000000839 -0.000000419 44 1 -0.000000375 0.000000158 0.000001584 45 1 0.000000124 -0.000000342 -0.000000385 46 1 -0.000000027 0.000000675 -0.000000073 47 1 0.000000057 0.000000151 -0.000000253 48 1 -0.000000136 0.000001173 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001584 RMS 0.000000477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000065 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -2.27D-12 DEPred=-1.80D-11 R= 1.26D-01 Trust test= 1.26D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.40836444D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 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 0.000235 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.763520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801159 2.573662 2 9 0 -3.571808 -1.088435 1.762075 3 9 0 -7.055758 -1.114344 -1.388145 4 8 0 -0.881494 0.248941 -1.298833 5 7 0 -2.097694 2.061156 0.693432 6 7 0 1.545449 -1.031313 0.247029 7 7 0 -1.780919 2.763221 -0.430090 8 7 0 -3.429266 3.811261 0.714032 9 7 0 8.644191 1.043177 -1.642077 10 6 0 -1.567085 -0.226787 -0.158142 11 6 0 -0.895876 -1.588493 0.252270 12 6 0 -1.417772 0.807711 0.993750 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813847 -2.555118 -0.943460 15 6 0 0.473756 -1.417744 0.869461 16 6 0 -3.985249 -0.883652 0.479318 17 6 0 -3.549059 -0.283557 -1.777165 18 6 0 2.657253 -1.002423 1.071294 19 6 0 -5.327665 -1.107727 0.209041 20 6 0 -4.888881 -0.495663 -2.100923 21 6 0 -3.082334 2.703240 1.354403 22 6 0 2.414601 -1.387451 2.368533 23 6 0 -5.757332 -0.904309 -1.097019 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610167 3.797927 -0.369597 26 6 0 5.138486 -0.616788 1.258711 27 6 0 4.007943 -0.103752 -0.816665 28 6 0 6.344633 -0.202500 0.711606 29 6 0 5.210082 0.312391 -1.373802 30 6 0 6.390327 0.267282 -0.612926 31 6 0 7.633469 0.695273 -1.181392 32 1 0 -1.542248 -2.027672 1.017395 33 1 0 -0.355612 1.018406 1.134291 34 1 0 -1.835895 0.425652 1.924257 35 1 0 -0.157224 -2.147935 -1.712961 36 1 0 -1.803882 -2.721143 -1.375113 37 1 0 -0.415029 -3.519416 -0.617079 38 1 0 -1.049490 1.210157 -1.366280 39 1 0 -2.849504 0.027235 -2.543516 40 1 0 -6.008122 -1.427818 0.988360 41 1 0 -5.258940 -0.349803 -3.109118 42 1 0 -3.501919 2.336898 2.280674 43 1 0 3.102667 -1.446927 3.198615 44 1 0 -2.616096 4.564912 -1.131401 45 1 0 5.127369 -0.983314 2.279625 46 1 0 3.094394 -0.070026 -1.398064 47 1 0 7.254707 -0.241889 1.300144 48 1 0 5.242812 0.673990 -2.395834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676225 4.289000 6.323612 0.000000 5 N 5.154890 3.637984 6.244931 2.955061 0.000000 6 N 2.575968 5.337129 8.755653 3.149411 4.799492 7 N 6.022560 4.779971 6.616442 2.808075 1.362184 8 N 7.241517 5.012557 6.467780 4.820051 2.199176 9 N 9.388879 12.859340 15.849536 9.564899 11.039880 10 C 3.913957 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112905 6.392177 2.404639 3.867677 12 C 3.742963 2.970784 6.415185 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132484 6.421451 2.827297 5.063365 15 C 1.768805 4.155935 7.866538 3.052218 4.329675 16 C 5.260096 1.363207 3.601203 3.752050 3.504369 17 C 6.303254 3.629678 3.624705 2.761931 3.702430 18 C 2.554503 6.267837 10.020178 4.439160 5.669022 19 C 6.559979 2.344210 2.353158 4.886990 4.550733 20 C 7.441398 4.124174 2.363510 4.154147 4.704941 21 C 6.039661 3.844812 6.154966 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195342 5.921119 23 C 7.526504 3.603447 1.347138 5.014431 5.039112 24 C 4.000754 7.643280 11.181130 5.223399 6.599254 25 C 7.163518 5.417131 6.703069 4.055502 2.099770 26 C 4.730119 8.737565 12.488114 6.597778 7.736486 27 C 4.997736 8.066730 11.124450 4.925797 6.651769 28 C 6.107512 10.011202 13.594517 7.514158 8.740558 29 C 6.318624 9.429614 12.348547 6.092367 7.793281 30 C 6.798877 10.330669 13.539094 7.304121 8.773315 31 C 8.227313 11.721938 14.801718 8.527461 10.003805 32 H 2.781432 2.357080 6.084372 3.314283 4.139080 33 H 3.353849 3.895741 7.470158 2.605516 2.077626 34 H 3.475206 2.309146 6.371072 3.366068 2.063575 35 H 4.395667 4.985760 6.983094 2.537929 5.222317 36 H 4.792827 3.953890 5.492193 3.110951 5.218773 37 H 3.807223 4.640613 7.104801 3.857834 5.974243 38 H 5.275998 4.629494 6.440423 0.978115 2.462792 39 H 6.519095 4.506057 4.508953 2.339114 3.896137 40 H 6.953444 2.578651 2.616024 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774690 5.501417 42 H 5.941740 3.465073 6.164501 4.902965 2.137105 43 H 2.458085 6.836723 11.150901 6.243119 6.754727 44 H 8.099241 6.422299 7.213215 4.654513 3.141266 45 H 4.460954 8.715192 12.723926 7.101425 7.999146 46 H 4.925316 7.447274 10.203740 3.989896 5.989497 47 H 6.807331 10.869381 14.586895 8.555312 9.650882 48 H 7.140771 9.904134 12.468697 6.236281 8.083986 6 7 8 9 10 6 N 0.000000 7 N 5.091336 0.000000 8 N 6.958189 2.263725 0.000000 9 N 7.633109 10.635336 12.608802 0.000000 10 C 3.240262 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492921 5.982360 10.076066 1.572642 12 C 3.566550 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474082 4.457982 11.854984 1.542536 14 C 3.050496 5.429872 7.079440 10.143484 2.570062 15 C 1.298182 4.924719 6.526885 8.894940 2.576699 16 C 5.537543 4.357267 4.733541 12.950510 2.585603 17 C 5.532677 3.771443 4.794574 12.265961 2.559820 18 C 1.384325 6.010957 7.768198 6.884060 4.467455 19 C 6.873645 5.288869 5.296733 14.257131 3.879799 20 C 6.870255 4.803273 5.348275 13.628007 3.857593 21 C 6.048928 2.209455 1.325951 12.216631 3.628888 22 C 2.320137 6.531673 7.994670 7.797482 4.856443 23 C 7.426521 5.450453 5.562050 14.542821 4.347263 24 C 2.461847 6.697403 8.586073 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656260 4.163059 26 C 3.755695 7.883824 9.659744 4.843555 6.864711 27 C 2.838255 6.471469 8.542976 4.846807 5.615134 28 C 4.892333 8.724883 10.565954 3.518451 7.959418 29 C 4.226365 7.468016 9.551935 3.521239 6.906413 30 C 5.089078 8.545900 10.523545 2.596356 7.985696 31 C 6.487331 9.668069 11.648438 1.163970 9.303087 32 H 3.334677 5.010473 6.143777 10.966606 2.150741 33 H 2.933021 2.742840 4.174207 9.418348 2.165306 34 H 4.045902 3.318163 3.932661 11.087483 2.198708 35 H 2.826217 5.329315 7.218627 9.362324 2.845344 36 H 4.087162 5.565236 7.048312 11.108717 2.785481 37 H 3.283415 6.432118 8.037182 10.194966 3.518417 38 H 3.789547 1.955364 4.093503 9.699041 1.947386 39 H 5.312559 3.618571 5.026588 11.573666 2.720135 40 H 7.600212 6.119318 5.845828 15.090238 4.741281 41 H 7.617604 5.381889 5.939582 14.049542 4.727915 42 H 6.399725 3.239110 2.152531 12.829250 4.032851 43 H 3.362963 7.398802 8.745732 7.767972 5.879042 44 H 7.108886 2.106050 2.152872 11.809211 5.000804 45 H 4.118725 8.312853 9.932523 5.643975 7.164548 46 H 2.455531 5.721271 7.879307 5.665598 4.826114 47 H 5.858999 9.678169 11.441977 3.498389 8.941524 48 H 4.854202 7.586952 9.732352 3.503402 7.224498 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541455 2.545963 0.000000 14 C 1.539760 3.927611 3.098631 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856927 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459645 5.944432 4.303328 2.231790 19 C 4.458000 4.424018 2.457947 4.878294 5.847115 20 C 4.761920 4.829532 2.447149 4.710305 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464746 22 C 3.934239 4.625564 6.236001 4.770284 2.452552 23 C 5.091409 5.112153 2.804804 5.214096 6.554168 24 C 4.957893 5.563961 7.076570 5.360069 3.595841 25 C 5.686742 3.495985 4.290462 6.627010 6.184583 26 C 6.194405 6.714456 8.378520 6.636034 4.748974 27 C 5.233978 5.791957 7.081822 5.410631 4.130384 28 C 7.386267 7.832948 9.479922 7.714784 5.997410 29 C 6.598499 7.055430 8.351333 6.685471 5.518911 30 C 7.568436 7.989987 9.476288 7.744373 6.327922 31 C 8.945429 9.309611 10.775920 9.054214 7.741597 32 H 1.093659 2.838213 2.639253 2.157248 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895029 2.132919 3.656860 4.977994 40 H 5.167466 5.105774 3.433306 5.655371 6.482976 41 H 5.645317 5.738286 3.432395 5.414087 7.059276 42 H 5.129773 2.887603 3.960046 6.446130 5.647553 43 H 4.968836 5.511732 7.240146 5.807233 3.512404 44 H 6.537439 4.479822 5.093919 7.346990 7.024444 45 H 6.384033 6.906527 8.651694 6.939516 4.881946 46 H 4.577292 5.181780 6.231817 4.653676 3.718300 47 H 8.327268 8.741135 10.466003 8.688288 6.895609 48 H 7.057959 7.474661 8.593903 7.015672 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866498 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800897 4.352643 6.837759 4.569118 5.043399 22 C 6.691862 7.346470 1.374757 8.042657 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844908 1.474388 9.298040 9.216260 25 C 4.952645 4.418289 7.270849 5.637825 5.159937 26 C 9.160852 9.208747 2.518006 10.530107 10.575911 27 C 8.135044 7.619920 2.489249 9.445297 8.997577 28 C 10.354921 10.202240 3.790253 11.718130 11.583959 29 C 9.456145 8.788652 3.771493 10.750174 10.157298 30 C 10.496200 10.022489 4.287725 11.826987 11.402489 31 C 11.842531 11.241085 5.720094 13.159601 12.612418 32 H 2.750738 3.857304 4.323177 3.978582 4.823993 33 H 4.149828 4.513289 3.628371 5.486150 5.771441 34 H 2.902042 4.139859 4.791172 4.181588 5.135331 35 H 4.588929 3.870992 4.121353 5.613340 5.026838 36 H 3.402007 3.024751 5.370348 4.186849 3.872567 37 H 4.571193 4.651744 4.315643 5.534682 5.600019 38 H 4.050796 2.940723 4.957542 5.114392 4.265026 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830637 7.109787 4.414800 5.398653 43 H 7.612517 8.387924 2.218439 8.951152 9.636122 44 H 5.844300 4.979466 7.978427 6.428704 5.631603 45 H 9.289286 9.603520 2.749891 10.658824 10.943137 46 H 7.369389 6.657686 2.675478 8.636591 8.025451 47 H 11.288145 11.233563 4.665551 12.659237 12.613421 48 H 9.790294 8.865475 4.638583 11.031541 10.203248 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116590 8.889542 0.000000 24 C 7.804303 2.546450 9.844818 0.000000 25 C 2.096058 7.722292 5.704807 7.931753 0.000000 26 C 8.866432 3.040588 11.151277 1.406466 9.065468 27 C 7.928731 3.785777 9.802045 1.406135 7.695606 28 C 9.885556 4.426587 12.256477 2.431518 9.867161 29 C 9.051156 4.970839 11.038168 2.431243 8.620538 30 C 9.976752 5.237713 12.213624 2.813532 9.671275 31 C 11.193329 6.646524 13.486264 4.245917 10.733943 32 H 4.986679 4.229907 4.847641 5.704626 6.082911 33 H 3.212807 3.871121 6.152573 4.633055 3.882066 34 H 2.658148 4.642352 5.125873 6.040110 4.151326 35 H 6.441963 4.883769 5.769507 4.927687 6.570756 36 H 6.205532 5.795620 4.359815 6.424048 6.645257 37 H 7.051432 4.633137 5.967355 5.385289 7.643519 38 H 3.709968 5.718069 5.167906 5.629194 3.182081 39 H 4.733812 7.337598 3.378697 7.476988 4.359050 40 H 5.075417 8.535149 2.164662 10.006482 6.379542 41 H 5.829382 9.484966 2.145790 9.896385 5.632463 42 H 1.080850 6.991688 5.196260 8.194214 3.154959 43 H 7.673281 1.079819 9.861364 2.953571 8.536808 44 H 3.140449 8.543306 6.307213 8.497090 1.081040 45 H 9.046874 2.744147 11.396696 2.166607 9.473547 46 H 7.308834 4.047836 8.896051 2.148702 6.968560 47 H 10.748542 5.087278 13.247580 3.414328 10.789990 48 H 9.353619 5.911642 11.188437 3.414062 8.691024 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733625 4.909795 6.823677 6.145400 7.008898 34 H 7.083193 6.476370 8.293741 7.780476 8.610059 35 H 6.262570 4.725531 7.206759 5.914068 7.064968 36 H 7.717630 6.398430 8.780447 7.641860 8.755380 37 H 6.541053 5.591894 7.645938 6.848156 7.787938 38 H 6.965583 5.254148 7.809371 6.323629 7.537071 39 H 8.870156 7.072747 9.756062 8.149017 9.442419 40 H 11.179344 10.263178 12.416463 11.595526 12.615824 41 H 11.280765 9.549398 12.217304 10.632509 11.929677 42 H 9.188322 8.482235 10.289077 9.661924 10.512505 43 H 2.932049 4.329679 4.271318 5.333234 5.317430 44 H 9.627886 8.110079 10.315986 8.910205 9.992702 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969283 2.632000 1.779506 0.000000 35 H 8.310312 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730625 4.559516 1.776004 37 H 9.102767 2.483430 4.864427 4.903142 1.774367 38 H 8.700176 4.050710 2.602131 3.472969 3.491864 39 H 10.592184 4.314121 4.552820 4.598601 3.559433 40 H 13.975276 4.506073 6.160858 4.660336 6.484498 41 H 13.077557 5.801478 6.627302 6.136239 5.586595 42 H 11.776149 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722181 5.433225 5.936487 44 H 10.955829 7.016598 4.777118 5.203772 7.172628 45 H 4.590951 6.867874 5.948256 7.113263 6.724879 46 H 4.608234 5.582587 4.415886 5.965842 3.871677 47 H 2.679506 8.980835 7.715751 9.136420 8.224873 48 H 2.681522 8.061399 6.627425 8.296563 6.131066 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830394 0.000000 39 H 3.164186 4.713444 2.454636 0.000000 40 H 4.993429 6.183437 6.090260 4.956631 0.000000 41 H 4.535135 6.302394 4.815644 2.503486 4.302640 42 H 6.467758 7.226497 4.536984 5.388227 4.703638 43 H 6.827653 5.588284 6.718539 8.400807 9.375077 44 H 7.335236 8.394378 3.709960 4.758052 7.205001 45 H 8.026169 6.748398 7.500502 9.376267 11.218917 46 H 5.569745 4.982397 4.337241 6.054044 9.507598 47 H 9.765334 8.558200 8.841830 10.813937 13.319395 48 H 7.888263 7.263594 6.398478 8.119463 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531270 7.666845 0.000000 44 H 5.920340 4.170250 9.359247 0.000000 45 H 11.718160 9.245995 2.271320 10.118259 0.000000 46 H 8.531364 7.927026 4.798477 7.359583 4.300288 47 H 13.268180 11.104800 4.721837 11.245021 2.456555 48 H 10.575619 10.055114 6.354240 8.860051 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565710721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3520 3304. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000379 -0.000001017 -0.000000588 2 9 0.000000184 -0.000000860 -0.000000197 3 9 0.000000216 -0.000000063 -0.000000084 4 8 -0.000000014 0.000000432 0.000000148 5 7 0.000000112 -0.000000558 0.000000450 6 7 0.000000423 0.000000025 -0.000000511 7 7 -0.000000360 0.000000077 0.000001221 8 7 -0.000000334 -0.000000211 0.000001247 9 7 0.000000027 0.000001251 0.000000038 10 6 0.000000065 0.000000071 -0.000000102 11 6 0.000000109 -0.000000173 -0.000000530 12 6 -0.000000097 -0.000000357 0.000000402 13 6 0.000000119 -0.000000129 0.000000292 14 6 0.000000129 0.000000262 -0.000000707 15 6 -0.000000192 -0.000000080 -0.000000253 16 6 -0.000000168 -0.000000508 -0.000000221 17 6 -0.000000114 0.000000314 -0.000000132 18 6 0.000000275 -0.000000324 -0.000000175 19 6 0.000000133 -0.000000450 -0.000000283 20 6 -0.000000129 0.000000282 0.000000031 21 6 -0.000000186 -0.000000720 0.000001102 22 6 0.000000138 -0.000000301 -0.000000617 23 6 -0.000000085 -0.000000144 0.000000047 24 6 -0.000000074 0.000000107 -0.000000335 25 6 -0.000000249 -0.000000213 0.000001240 26 6 -0.000000060 -0.000000050 -0.000000306 27 6 0.000000023 0.000000539 0.000000042 28 6 0.000000152 0.000000267 -0.000000240 29 6 -0.000000158 0.000000878 -0.000000063 30 6 -0.000000040 0.000000680 -0.000000073 31 6 -0.000000274 0.000000924 0.000000114 32 1 0.000000107 -0.000000469 -0.000000581 33 1 -0.000000070 -0.000000430 0.000000361 34 1 0.000000032 -0.000000790 0.000000264 35 1 0.000000146 0.000000563 -0.000000704 36 1 0.000000132 0.000000309 -0.000000810 37 1 0.000000264 0.000000154 -0.000001095 38 1 -0.000000155 0.000000305 0.000000479 39 1 -0.000000068 0.000000620 0.000000071 40 1 0.000000168 -0.000000762 -0.000000306 41 1 -0.000000057 0.000000613 0.000000067 42 1 -0.000000174 -0.000001101 0.000001026 43 1 0.000000084 -0.000000777 -0.000000625 44 1 -0.000000402 0.000000150 0.000001630 45 1 0.000000155 -0.000000354 -0.000000485 46 1 -0.000000043 0.000000706 -0.000000093 47 1 0.000000048 0.000000124 -0.000000276 48 1 -0.000000117 0.000001189 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001630 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000063 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 4.09D-12 DEPred=-1.76D-11 R=-2.32D-01 Trust test=-2.32D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.01772175D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 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-3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.192485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801145 2.573671 2 9 0 -3.571808 -1.088430 1.762077 3 9 0 -7.055755 -1.114361 -1.388146 4 8 0 -0.881492 0.248941 -1.298831 5 7 0 -2.097697 2.061161 0.693425 6 7 0 1.545451 -1.031312 0.247033 7 7 0 -1.780922 2.763222 -0.430099 8 7 0 -3.429271 3.811264 0.714016 9 7 0 8.644191 1.043175 -1.642078 10 6 0 -1.567085 -0.226784 -0.158140 11 6 0 -0.895875 -1.588488 0.252277 12 6 0 -1.417776 0.807717 0.993749 13 6 0 -3.056456 -0.467854 -0.479198 14 6 0 -0.813845 -2.555117 -0.943449 15 6 0 0.473756 -1.417736 0.869467 16 6 0 -3.985248 -0.883652 0.479319 17 6 0 -3.549058 -0.283565 -1.777166 18 6 0 2.657255 -1.002420 1.071298 19 6 0 -5.327664 -1.107733 0.209041 20 6 0 -4.888879 -0.495677 -2.100925 21 6 0 -3.082340 2.703246 1.354391 22 6 0 2.414601 -1.387436 2.368539 23 6 0 -5.757330 -0.904321 -1.097019 24 6 0 3.950185 -0.573005 0.507603 25 6 0 -2.610170 3.797927 -0.369612 26 6 0 5.138497 -0.616840 1.258694 27 6 0 4.007935 -0.103706 -0.816647 28 6 0 6.344644 -0.202553 0.711588 29 6 0 5.210073 0.312437 -1.373784 30 6 0 6.390328 0.267279 -0.612926 31 6 0 7.633469 0.695271 -1.181393 32 1 0 -1.542249 -2.027665 1.017402 33 1 0 -0.355616 1.018413 1.134290 34 1 0 -1.835899 0.425661 1.924256 35 1 0 -0.157222 -2.147937 -1.712952 36 1 0 -1.803879 -2.721145 -1.375103 37 1 0 -0.415026 -3.519413 -0.617065 38 1 0 -1.049492 1.210157 -1.366282 39 1 0 -2.849503 0.027226 -2.543517 40 1 0 -6.008120 -1.427822 0.988361 41 1 0 -5.258937 -0.349822 -3.109120 42 1 0 -3.501926 2.336906 2.280663 43 1 0 3.102666 -1.446900 3.198623 44 1 0 -2.616099 4.564909 -1.131419 45 1 0 5.127388 -0.983410 2.279593 46 1 0 3.094379 -0.069944 -1.398032 47 1 0 7.254726 -0.241981 1.300112 48 1 0 5.242796 0.674075 -2.395804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697069 0.000000 4 O 4.676225 4.289000 6.323613 0.000000 5 N 5.154891 3.637985 6.244934 2.955060 0.000000 6 N 2.575969 5.337130 8.755652 3.149413 4.799498 7 N 6.022561 4.779972 6.616447 2.808074 1.362183 8 N 7.241519 5.012559 6.467785 4.820049 2.199176 9 N 9.388878 12.859340 15.849534 9.564897 11.039884 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854687 3.112904 6.392175 2.404640 3.867677 12 C 3.742964 2.970784 6.415186 2.419867 1.457260 13 C 5.059764 2.382019 4.151933 2.432296 2.947911 14 C 3.923028 4.132482 6.421447 2.827298 5.063364 15 C 1.768805 4.155934 7.866536 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504370 17 C 6.303254 3.629678 3.624704 2.761933 3.702432 18 C 2.554503 6.267838 10.020177 4.439161 5.669028 19 C 6.559979 2.344210 2.353157 4.886991 4.550736 20 C 7.441398 4.124174 2.363510 4.154149 4.704944 21 C 6.039663 3.844814 6.154970 4.231658 1.348581 22 C 1.725638 6.024474 10.191903 5.195341 5.921120 23 C 7.526504 3.603447 1.347137 5.014433 5.039115 24 C 4.000753 7.643281 11.181129 5.223400 6.599261 25 C 7.163519 5.417133 6.703074 4.055500 2.099770 26 C 4.730119 8.737574 12.488117 6.597787 7.736519 27 C 4.997735 8.066722 11.124445 4.925786 6.651745 28 C 6.107512 10.011210 13.594520 7.514165 8.740587 29 C 6.318622 9.429607 12.348542 6.092358 7.793260 30 C 6.798876 10.330670 13.539093 7.304120 8.773320 31 C 8.227312 11.721938 14.801716 8.527460 10.003809 32 H 2.781434 2.357078 6.084368 3.314283 4.139080 33 H 3.353849 3.895740 7.470159 2.605516 2.077627 34 H 3.475209 2.309145 6.371073 3.366068 2.063576 35 H 4.395667 4.985758 6.983090 2.537930 5.222317 36 H 4.792827 3.953888 5.492187 3.110953 5.218772 37 H 3.807223 4.640611 7.104796 3.857835 5.974242 38 H 5.275998 4.629493 6.440424 0.978115 2.462790 39 H 6.519096 4.506057 4.508953 2.339117 3.896139 40 H 6.953444 2.578651 2.616023 5.858762 5.248942 41 H 8.398246 5.207735 2.602850 4.774692 5.501420 42 H 5.941743 3.465074 6.164503 4.902963 2.137105 43 H 2.458085 6.836722 11.150899 6.243116 6.754724 44 H 8.099242 6.422300 7.213222 4.654511 3.141266 45 H 4.460954 8.715208 12.723931 7.101440 7.999199 46 H 4.925314 7.447258 10.203731 3.989872 5.989445 47 H 6.807332 10.869394 14.586900 8.555324 9.650925 48 H 7.140769 9.904122 12.468690 6.236264 8.083946 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958195 2.263724 0.000000 9 N 7.633109 10.635338 12.608806 0.000000 10 C 3.240264 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566556 2.446062 3.625694 10.404143 1.555421 13 C 4.692808 3.474083 4.457982 11.854984 1.542537 14 C 3.050493 5.429871 7.079439 10.143482 2.570062 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537544 4.357269 4.733544 12.950510 2.585603 17 C 5.532678 3.771446 4.794576 12.265961 2.559821 18 C 1.384324 6.010962 7.768205 6.884059 4.467457 19 C 6.873645 5.288873 5.296737 14.257130 3.879800 20 C 6.870255 4.803278 5.348279 13.628007 3.857593 21 C 6.048935 2.209455 1.325951 12.216635 3.628888 22 C 2.320136 6.531673 7.994672 7.797481 4.856444 23 C 7.426521 5.450457 5.562055 14.542820 4.347264 24 C 2.461847 6.697409 8.586082 5.409885 5.568066 25 C 6.400859 1.327376 1.358438 11.656263 4.163058 26 C 3.755692 7.883857 9.659785 4.843555 6.864721 27 C 2.838256 6.471442 8.542948 4.846807 5.615125 28 C 4.892332 8.724912 10.565991 3.518451 7.959427 29 C 4.226366 7.467991 9.551909 3.521239 6.906405 30 C 5.089077 8.545904 10.523551 2.596356 7.985697 31 C 6.487330 9.668072 11.648443 1.163970 9.303087 32 H 3.334678 5.010472 6.143777 10.966606 2.150741 33 H 2.933028 2.742840 4.174207 9.418352 2.165306 34 H 4.045909 3.318163 3.932662 11.087486 2.198709 35 H 2.826214 5.329315 7.218626 9.362322 2.845344 36 H 4.087160 5.565235 7.048311 11.108715 2.785481 37 H 3.283410 6.432117 8.037181 10.194963 3.518417 38 H 3.789551 1.955362 4.093501 9.699042 1.947386 39 H 5.312560 3.618574 5.026589 11.573666 2.720136 40 H 7.600212 6.119321 5.845832 15.090237 4.741281 41 H 7.617604 5.381894 5.939586 14.049541 4.727916 42 H 6.399731 3.239110 2.152532 12.829256 4.032850 43 H 3.362962 7.398797 8.745729 7.767970 5.879041 44 H 7.108890 2.106050 2.152872 11.809213 5.000803 45 H 4.118721 8.312907 9.932590 5.643975 7.164565 46 H 2.455534 5.721213 7.879247 5.665598 4.826094 47 H 5.858997 9.678213 11.442033 3.498389 8.941537 48 H 4.854203 7.586906 9.732301 3.503402 7.224484 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856924 4.507791 17 C 3.586202 3.662135 1.400478 3.651907 4.947125 18 C 3.693102 4.459651 5.944434 4.303325 2.231790 19 C 4.457998 4.424019 2.457947 4.878291 5.847114 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091407 5.112154 2.804804 5.214092 6.554167 24 C 4.957893 5.563968 7.076571 5.360066 3.595841 25 C 5.686741 3.495985 4.290463 6.627009 6.184583 26 C 6.194403 6.714482 8.378528 6.636017 4.748972 27 C 5.233979 5.791940 7.081815 5.410643 4.130384 28 C 7.386265 7.832970 9.479929 7.714770 5.997409 29 C 6.598500 7.055416 8.351326 6.685480 5.518911 30 C 7.568435 7.989991 9.476288 7.744370 6.327921 31 C 8.945428 9.309614 10.775919 9.054212 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774078 3.895031 2.132920 3.656859 4.977995 40 H 5.167464 5.105774 3.433306 5.655367 6.482975 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129774 2.887603 3.960045 6.446129 5.647554 43 H 4.968837 5.511730 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346988 7.024443 45 H 6.384029 6.906569 8.651706 6.939489 4.881944 46 H 4.577295 5.181741 6.231802 4.653702 3.718301 47 H 8.327265 8.741168 10.466014 8.688268 6.895608 48 H 7.057961 7.474633 8.593891 7.015690 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352644 6.837766 4.569121 5.043401 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474387 9.298040 9.216260 25 C 4.952647 4.418291 7.270854 5.637829 5.159941 26 C 9.160859 9.208753 2.518005 10.530113 10.575915 27 C 8.135037 7.619914 2.489248 9.445291 8.997572 28 C 10.354928 10.202245 3.790253 11.718135 11.583962 29 C 9.456139 8.788647 3.771492 10.750168 10.157293 30 C 10.496200 10.022488 4.287724 11.826987 11.402488 31 C 11.842531 11.241084 5.720094 13.159601 12.612418 32 H 2.750736 3.857302 4.323177 3.978579 4.823990 33 H 4.149828 4.513291 3.628378 5.486150 5.771443 34 H 2.902042 4.139860 4.791178 4.181588 5.135331 35 H 4.588927 3.870990 4.121351 5.613337 5.026834 36 H 3.402004 3.024748 5.370346 4.186845 3.872563 37 H 4.571190 4.651742 4.315638 5.534678 5.600016 38 H 4.050796 2.940725 4.957546 5.114393 4.265028 39 H 3.355168 1.083173 6.667191 3.873757 2.151364 40 H 2.155749 3.873558 8.676207 1.082967 3.415447 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721618 4.830638 7.109795 4.414801 5.398655 43 H 7.612516 8.387923 2.218438 8.951151 9.636121 44 H 5.844302 4.979468 7.978432 6.428708 5.631607 45 H 9.289299 9.603529 2.749890 10.658834 10.943144 46 H 7.369375 6.657674 2.675477 8.636579 8.025441 47 H 11.288156 11.233571 4.665551 12.659246 12.613427 48 H 9.790283 8.865466 4.638582 11.031531 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116594 8.889542 0.000000 24 C 7.804312 2.546449 9.844818 0.000000 25 C 2.096058 7.722292 5.704812 7.931760 0.000000 26 C 8.866470 3.040589 11.151281 1.406465 9.065506 27 C 7.928707 3.785775 9.802040 1.406135 7.695577 28 C 9.885590 4.426587 12.256481 2.431518 9.867195 29 C 9.051134 4.970837 11.038162 2.431243 8.620511 30 C 9.976758 5.237712 12.213623 2.813531 9.671279 31 C 11.193334 6.646523 13.486264 4.245917 10.733947 32 H 4.986679 4.229908 4.847638 5.704626 6.082910 33 H 3.212807 3.871121 6.152574 4.633063 3.882066 34 H 2.658149 4.642355 5.125873 6.040117 4.151326 35 H 6.441963 4.883769 5.769503 4.927683 6.570755 36 H 6.205532 5.795620 4.359811 6.424045 6.645256 37 H 7.051432 4.633136 5.967350 5.385283 7.643518 38 H 3.709966 5.718069 5.167907 5.629199 3.182078 39 H 4.733813 7.337599 3.378697 7.476990 4.359052 40 H 5.075421 8.535148 2.164661 10.006482 6.379546 41 H 5.829385 9.484966 2.145790 9.896384 5.632467 42 H 1.080850 6.991691 5.196262 8.194223 3.154959 43 H 7.673279 1.079819 9.861362 2.953570 8.536804 44 H 3.140449 8.543305 6.307218 8.497096 1.081039 45 H 9.046936 2.744150 11.396703 2.166607 9.473609 46 H 7.308780 4.047832 8.896041 2.148702 6.968497 47 H 10.748592 5.087280 13.247586 3.414328 10.790043 48 H 9.353576 5.911639 11.188429 3.414062 8.690972 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101089 7.535761 8.417274 33 H 5.733656 4.909775 6.823703 6.145383 7.008903 34 H 7.083218 6.476356 8.293763 7.780464 8.610063 35 H 6.262553 4.725544 7.206745 5.914079 7.064965 36 H 7.717615 6.398441 8.780434 7.641869 8.755377 37 H 6.541026 5.591911 7.645916 6.848171 7.787933 38 H 6.965603 5.254132 7.809388 6.323615 7.537074 39 H 8.870162 7.072742 9.756068 8.149012 9.442420 40 H 11.179349 10.263172 12.416468 11.595520 12.615824 41 H 11.280768 9.549394 12.217307 10.632504 11.929676 42 H 9.188360 8.482213 10.289111 9.661904 10.512512 43 H 2.932052 4.329674 4.271319 5.333230 5.317428 44 H 9.627924 8.110048 10.316021 8.910176 9.992706 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271139 0.000000 34 H 9.969287 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776005 37 H 9.102763 2.483430 4.864426 4.903142 1.774367 38 H 8.700178 4.050710 2.602132 3.472969 3.491865 39 H 10.592184 4.314121 4.552823 4.598603 3.559432 40 H 13.975275 4.506070 6.160858 4.660336 6.484494 41 H 13.077556 5.801475 6.627304 6.136240 5.586591 42 H 11.776155 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722177 5.433224 5.936488 44 H 10.955831 7.016596 4.777118 5.203772 7.172626 45 H 4.590951 6.867870 5.948306 7.113305 6.724851 46 H 4.608234 5.582590 4.415840 5.965808 3.871710 47 H 2.679506 8.980833 7.715789 9.136453 8.224852 48 H 2.681522 8.061402 6.627394 8.296539 6.131087 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164185 4.713443 2.454639 0.000000 40 H 4.993424 6.183433 6.090261 4.956631 0.000000 41 H 4.535131 6.302390 4.815646 2.503486 4.302640 42 H 6.467756 7.226497 4.536982 5.388227 4.703641 43 H 6.827654 5.588286 6.718536 8.400806 9.375076 44 H 7.335235 8.394376 3.709957 4.758053 7.205006 45 H 8.026144 6.748354 7.500532 9.376276 11.218927 46 H 5.569769 4.982437 4.337203 6.054033 9.507586 47 H 9.765315 8.558168 8.841855 10.813945 13.319403 48 H 7.888281 7.263622 6.398452 8.119454 11.935395 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666844 0.000000 44 H 5.920345 4.170250 9.359241 0.000000 45 H 11.718165 9.246057 2.271329 10.118321 0.000000 46 H 8.531356 7.926977 4.798471 7.359518 4.300287 47 H 13.268185 11.104851 4.721841 11.245076 2.456556 48 H 10.575612 10.055074 6.354235 8.859994 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564535020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2815 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3349 3014. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000059 -0.000000511 -0.000000540 2 9 0.000000088 -0.000000847 -0.000000215 3 9 -0.000000116 -0.000000114 -0.000000149 4 8 -0.000000120 0.000000287 0.000000141 5 7 -0.000000396 -0.000000230 0.000001057 6 7 -0.000000246 0.000000099 -0.000000224 7 7 -0.000000109 -0.000000078 0.000000782 8 7 -0.000000222 -0.000000776 0.000001510 9 7 -0.000000285 0.000001153 0.000000181 10 6 -0.000000048 -0.000000197 0.000000091 11 6 0.000000127 -0.000000139 -0.000000397 12 6 0.000000009 -0.000000502 0.000000287 13 6 -0.000000080 -0.000000038 -0.000000322 14 6 0.000000185 0.000000232 -0.000000840 15 6 0.000000432 -0.000000467 -0.000000643 16 6 0.000000309 -0.000000413 -0.000000091 17 6 0.000000022 0.000000294 0.000000213 18 6 -0.000000083 0.000000014 -0.000000542 19 6 0.000000032 -0.000000508 -0.000000070 20 6 0.000000072 0.000000335 0.000000012 21 6 -0.000000170 -0.000000640 0.000000930 22 6 0.000000204 -0.000000895 -0.000000371 23 6 0.000000121 -0.000000035 -0.000000233 24 6 0.000000178 0.000000175 -0.000000208 25 6 -0.000000372 0.000000046 0.000001439 26 6 0.000000223 0.000000013 -0.000000332 27 6 -0.000000064 0.000000610 -0.000000282 28 6 -0.000000073 0.000000254 -0.000000227 29 6 0.000000026 0.000000827 0.000000002 30 6 -0.000000039 0.000000699 -0.000000063 31 6 0.000000036 0.000001010 -0.000000036 32 1 0.000000244 -0.000000433 -0.000000583 33 1 -0.000000031 -0.000000374 0.000000387 34 1 0.000000009 -0.000000752 0.000000188 35 1 0.000000074 0.000000530 -0.000000634 36 1 0.000000189 0.000000310 -0.000000794 37 1 0.000000231 0.000000181 -0.000001113 38 1 -0.000000130 0.000000419 0.000000429 39 1 -0.000000107 0.000000601 0.000000179 40 1 0.000000094 -0.000000809 -0.000000203 41 1 -0.000000086 0.000000605 0.000000086 42 1 -0.000000061 -0.000000940 0.000000774 43 1 0.000000294 -0.000000839 -0.000000460 44 1 -0.000000381 0.000000190 0.000001563 45 1 0.000000119 -0.000000346 -0.000000413 46 1 -0.000000054 0.000000679 -0.000000082 47 1 0.000000041 0.000000144 -0.000000259 48 1 -0.000000144 0.000001176 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001563 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000061 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 2.77D-11 DEPred=-1.19D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.15626859D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 0.00001 0.00001 -0.00389 D4 3.13391 0.00000 0.00000 0.00001 0.00001 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 -0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99645 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 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0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.249269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801157 2.573663 2 9 0 -3.571808 -1.088435 1.762074 3 9 0 -7.055758 -1.114344 -1.388145 4 8 0 -0.881493 0.248941 -1.298832 5 7 0 -2.097694 2.061156 0.693433 6 7 0 1.545449 -1.031312 0.247030 7 7 0 -1.780919 2.763221 -0.430090 8 7 0 -3.429266 3.811261 0.714033 9 7 0 8.644191 1.043176 -1.642078 10 6 0 -1.567085 -0.226787 -0.158141 11 6 0 -0.895876 -1.588493 0.252270 12 6 0 -1.417772 0.807711 0.993751 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813847 -2.555118 -0.943459 15 6 0 0.473756 -1.417744 0.869461 16 6 0 -3.985249 -0.883652 0.479317 17 6 0 -3.549059 -0.283557 -1.777165 18 6 0 2.657253 -1.002422 1.071294 19 6 0 -5.327665 -1.107728 0.209040 20 6 0 -4.888880 -0.495663 -2.100924 21 6 0 -3.082334 2.703240 1.354403 22 6 0 2.414601 -1.387450 2.368533 23 6 0 -5.757332 -0.904309 -1.097019 24 6 0 3.950184 -0.573003 0.507601 25 6 0 -2.610167 3.797927 -0.369596 26 6 0 5.138486 -0.616787 1.258711 27 6 0 4.007943 -0.103753 -0.816666 28 6 0 6.344633 -0.202500 0.711605 29 6 0 5.210082 0.312390 -1.373802 30 6 0 6.390327 0.267281 -0.612926 31 6 0 7.633469 0.695272 -1.181392 32 1 0 -1.542248 -2.027672 1.017395 33 1 0 -0.355613 1.018405 1.134291 34 1 0 -1.835895 0.425651 1.924257 35 1 0 -0.157224 -2.147935 -1.712961 36 1 0 -1.803882 -2.721143 -1.375113 37 1 0 -0.415029 -3.519415 -0.617079 38 1 0 -1.049490 1.210158 -1.366280 39 1 0 -2.849504 0.027236 -2.543516 40 1 0 -6.008122 -1.427818 0.988359 41 1 0 -5.258939 -0.349803 -3.109118 42 1 0 -3.501919 2.336897 2.280674 43 1 0 3.102667 -1.446926 3.198615 44 1 0 -2.616096 4.564913 -1.131400 45 1 0 5.127369 -0.983313 2.279625 46 1 0 3.094394 -0.070027 -1.398064 47 1 0 7.254707 -0.241888 1.300144 48 1 0 5.242812 0.673989 -2.395835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676224 4.289000 6.323612 0.000000 5 N 5.154888 3.637984 6.244931 2.955061 0.000000 6 N 2.575969 5.337129 8.755653 3.149411 4.799492 7 N 6.022559 4.779971 6.616442 2.808075 1.362184 8 N 7.241516 5.012557 6.467780 4.820051 2.199176 9 N 9.388879 12.859341 15.849535 9.564898 11.039881 10 C 3.913957 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112905 6.392177 2.404639 3.867677 12 C 3.742962 2.970784 6.415185 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947910 14 C 3.923028 4.132484 6.421451 2.827298 5.063365 15 C 1.768805 4.155935 7.866538 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504369 17 C 6.303253 3.629678 3.624705 2.761931 3.702430 18 C 2.554503 6.267837 10.020178 4.439160 5.669022 19 C 6.559979 2.344210 2.353158 4.886990 4.550733 20 C 7.441398 4.124174 2.363510 4.154147 4.704941 21 C 6.039659 3.844812 6.154967 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195342 5.921119 23 C 7.526504 3.603448 1.347137 5.014431 5.039112 24 C 4.000754 7.643280 11.181130 5.223399 6.599254 25 C 7.163516 5.417131 6.703069 4.055502 2.099770 26 C 4.730119 8.737565 12.488114 6.597777 7.736486 27 C 4.997736 8.066730 11.124449 4.925796 6.651769 28 C 6.107512 10.011202 13.594517 7.514158 8.740558 29 C 6.318624 9.429614 12.348547 6.092367 7.793281 30 C 6.798877 10.330670 13.539094 7.304121 8.773315 31 C 8.227313 11.721938 14.801717 8.527460 10.003806 32 H 2.781432 2.357080 6.084372 3.314283 4.139080 33 H 3.353848 3.895741 7.470158 2.605516 2.077626 34 H 3.475205 2.309146 6.371073 3.366068 2.063575 35 H 4.395667 4.985759 6.983093 2.537929 5.222318 36 H 4.792827 3.953890 5.492192 3.110952 5.218773 37 H 3.807224 4.640613 7.104801 3.857834 5.974243 38 H 5.275997 4.629494 6.440422 0.978115 2.462792 39 H 6.519095 4.506057 4.508953 2.339114 3.896137 40 H 6.953444 2.578651 2.616024 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774690 5.501417 42 H 5.941739 3.465073 6.164501 4.902965 2.137105 43 H 2.458085 6.836723 11.150901 6.243119 6.754727 44 H 8.099240 6.422299 7.213215 4.654513 3.141266 45 H 4.460954 8.715193 12.723926 7.101425 7.999146 46 H 4.925316 7.447274 10.203739 3.989896 5.989498 47 H 6.807331 10.869382 14.586895 8.555312 9.650882 48 H 7.140771 9.904134 12.468697 6.236281 8.083986 6 7 8 9 10 6 N 0.000000 7 N 5.091336 0.000000 8 N 6.958189 2.263725 0.000000 9 N 7.633109 10.635337 12.608802 0.000000 10 C 3.240261 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566550 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474082 4.457982 11.854984 1.542536 14 C 3.050496 5.429872 7.079440 10.143484 2.570062 15 C 1.298182 4.924719 6.526885 8.894940 2.576699 16 C 5.537543 4.357267 4.733541 12.950510 2.585603 17 C 5.532677 3.771443 4.794574 12.265961 2.559820 18 C 1.384325 6.010957 7.768198 6.884060 4.467455 19 C 6.873644 5.288869 5.296733 14.257131 3.879799 20 C 6.870255 4.803273 5.348275 13.628007 3.857593 21 C 6.048928 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531673 7.994669 7.797483 4.856443 23 C 7.426521 5.450452 5.562050 14.542821 4.347263 24 C 2.461847 6.697403 8.586074 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656261 4.163059 26 C 3.755695 7.883824 9.659744 4.843555 6.864711 27 C 2.838255 6.471469 8.542977 4.846807 5.615134 28 C 4.892333 8.724883 10.565954 3.518451 7.959418 29 C 4.226365 7.468016 9.551936 3.521239 6.906413 30 C 5.089078 8.545901 10.523546 2.596356 7.985696 31 C 6.487331 9.668070 11.648438 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933021 2.742840 4.174207 9.418349 2.165306 34 H 4.045902 3.318163 3.932661 11.087483 2.198708 35 H 2.826217 5.329315 7.218627 9.362324 2.845344 36 H 4.087162 5.565236 7.048312 11.108717 2.785481 37 H 3.283415 6.432118 8.037182 10.194966 3.518417 38 H 3.789547 1.955364 4.093503 9.699041 1.947386 39 H 5.312559 3.618571 5.026588 11.573665 2.720135 40 H 7.600212 6.119318 5.845828 15.090238 4.741281 41 H 7.617604 5.381889 5.939582 14.049541 4.727915 42 H 6.399725 3.239110 2.152531 12.829251 4.032851 43 H 3.362963 7.398801 8.745732 7.767972 5.879042 44 H 7.108886 2.106050 2.152872 11.809211 5.000804 45 H 4.118725 8.312853 9.932523 5.643974 7.164548 46 H 2.455531 5.721272 7.879308 5.665598 4.826114 47 H 5.858999 9.678168 11.441976 3.498389 8.941524 48 H 4.854202 7.586953 9.732353 3.503402 7.224498 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459645 5.944432 4.303328 2.231790 19 C 4.458000 4.424018 2.457947 4.878294 5.847115 20 C 4.761920 4.829532 2.447149 4.710305 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464746 22 C 3.934239 4.625564 6.236001 4.770284 2.452552 23 C 5.091409 5.112153 2.804804 5.214096 6.554168 24 C 4.957893 5.563961 7.076570 5.360069 3.595841 25 C 5.686742 3.495985 4.290462 6.627010 6.184583 26 C 6.194405 6.714456 8.378520 6.636034 4.748974 27 C 5.233978 5.791957 7.081822 5.410631 4.130384 28 C 7.386267 7.832948 9.479922 7.714784 5.997410 29 C 6.598499 7.055431 8.351333 6.685470 5.518910 30 C 7.568436 7.989987 9.476288 7.744373 6.327922 31 C 8.945429 9.309611 10.775919 9.054214 7.741596 32 H 1.093659 2.838212 2.639253 2.157248 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895029 2.132919 3.656860 4.977994 40 H 5.167466 5.105774 3.433306 5.655371 6.482976 41 H 5.645317 5.738286 3.432395 5.414087 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647552 43 H 4.968836 5.511732 7.240146 5.807233 3.512404 44 H 6.537439 4.479822 5.093919 7.346990 7.024443 45 H 6.384034 6.906527 8.651694 6.939516 4.881947 46 H 4.577292 5.181781 6.231817 4.653675 3.718300 47 H 8.327268 8.741135 10.466003 8.688288 6.895609 48 H 7.057959 7.474661 8.593902 7.015671 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866498 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800897 4.352643 6.837759 4.569118 5.043399 22 C 6.691862 7.346470 1.374757 8.042657 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844907 1.474388 9.298040 9.216259 25 C 4.952645 4.418289 7.270848 5.637825 5.159937 26 C 9.160852 9.208747 2.518006 10.530107 10.575911 27 C 8.135044 7.619919 2.489249 9.445297 8.997577 28 C 10.354921 10.202239 3.790253 11.718130 11.583958 29 C 9.456145 8.788652 3.771493 10.750174 10.157298 30 C 10.496200 10.022488 4.287725 11.826987 11.402488 31 C 11.842531 11.241084 5.720094 13.159601 12.612418 32 H 2.750738 3.857304 4.323177 3.978582 4.823993 33 H 4.149828 4.513289 3.628371 5.486150 5.771441 34 H 2.902042 4.139859 4.791172 4.181588 5.135331 35 H 4.588929 3.870991 4.121354 5.613340 5.026837 36 H 3.402006 3.024751 5.370348 4.186849 3.872567 37 H 4.571193 4.651744 4.315643 5.534682 5.600019 38 H 4.050796 2.940723 4.957542 5.114392 4.265026 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830638 7.109787 4.414800 5.398654 43 H 7.612517 8.387924 2.218439 8.951152 9.636122 44 H 5.844300 4.979466 7.978427 6.428704 5.631603 45 H 9.289286 9.603520 2.749891 10.658824 10.943137 46 H 7.369389 6.657686 2.675478 8.636591 8.025450 47 H 11.288146 11.233563 4.665551 12.659237 12.613421 48 H 9.790294 8.865475 4.638583 11.031540 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116590 8.889542 0.000000 24 C 7.804303 2.546450 9.844817 0.000000 25 C 2.096058 7.722291 5.704807 7.931753 0.000000 26 C 8.866432 3.040588 11.151277 1.406466 9.065468 27 C 7.928731 3.785777 9.802045 1.406135 7.695607 28 C 9.885556 4.426587 12.256477 2.431518 9.867161 29 C 9.051156 4.970839 11.038167 2.431243 8.620539 30 C 9.976753 5.237713 12.213623 2.813532 9.671275 31 C 11.193329 6.646524 13.486264 4.245917 10.733944 32 H 4.986679 4.229907 4.847641 5.704626 6.082910 33 H 3.212806 3.871121 6.152573 4.633056 3.882066 34 H 2.658148 4.642352 5.125873 6.040110 4.151326 35 H 6.441963 4.883770 5.769506 4.927687 6.570756 36 H 6.205532 5.795620 4.359815 6.424048 6.645257 37 H 7.051432 4.633137 5.967355 5.385288 7.643519 38 H 3.709968 5.718069 5.167906 5.629194 3.182081 39 H 4.733812 7.337598 3.378697 7.476988 4.359050 40 H 5.075418 8.535149 2.164662 10.006482 6.379542 41 H 5.829383 9.484966 2.145790 9.896384 5.632463 42 H 1.080850 6.991687 5.196260 8.194214 3.154959 43 H 7.673280 1.079819 9.861364 2.953571 8.536808 44 H 3.140449 8.543305 6.307213 8.497090 1.081040 45 H 9.046874 2.744147 11.396696 2.166607 9.473547 46 H 7.308834 4.047836 8.896050 2.148702 6.968560 47 H 10.748542 5.087278 13.247579 3.414328 10.789990 48 H 9.353620 5.911642 11.188437 3.414062 8.691025 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733625 4.909796 6.823677 6.145400 7.008899 34 H 7.083193 6.476371 8.293741 7.780477 8.610059 35 H 6.262570 4.725531 7.206759 5.914068 7.064968 36 H 7.717630 6.398430 8.780447 7.641859 8.755380 37 H 6.541053 5.591893 7.645938 6.848156 7.787937 38 H 6.965583 5.254148 7.809370 6.323629 7.537071 39 H 8.870156 7.072747 9.756062 8.149016 9.442419 40 H 11.179344 10.263178 12.416463 11.595526 12.615824 41 H 11.280765 9.549397 12.217304 10.632508 11.929676 42 H 9.188322 8.482236 10.289077 9.661925 10.512506 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627886 8.110080 10.315986 8.910206 9.992703 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969283 2.632000 1.779506 0.000000 35 H 8.310312 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730626 4.559516 1.776004 37 H 9.102766 2.483430 4.864427 4.903142 1.774367 38 H 8.700176 4.050711 2.602132 3.472969 3.491864 39 H 10.592184 4.314122 4.552820 4.598601 3.559433 40 H 13.975276 4.506073 6.160858 4.660336 6.484497 41 H 13.077557 5.801478 6.627302 6.136239 5.586594 42 H 11.776150 4.948298 3.598869 2.560377 6.873851 43 H 6.655948 5.164323 4.722181 5.433225 5.936487 44 H 10.955829 7.016597 4.777118 5.203772 7.172628 45 H 4.590951 6.867875 5.948256 7.113263 6.724879 46 H 4.608234 5.582587 4.415887 5.965842 3.871677 47 H 2.679506 8.980835 7.715751 9.136421 8.224873 48 H 2.681522 8.061399 6.627426 8.296564 6.131065 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713444 2.454636 0.000000 40 H 4.993428 6.183437 6.090260 4.956631 0.000000 41 H 4.535135 6.302394 4.815644 2.503486 4.302640 42 H 6.467757 7.226497 4.536984 5.388227 4.703638 43 H 6.827653 5.588284 6.718539 8.400807 9.375077 44 H 7.335237 8.394378 3.709960 4.758052 7.205001 45 H 8.026170 6.748398 7.500501 9.376267 11.218917 46 H 5.569745 4.982396 4.337241 6.054044 9.507598 47 H 9.765334 8.558200 8.841829 10.813937 13.319395 48 H 7.888263 7.263593 6.398479 8.119463 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666844 0.000000 44 H 5.920340 4.170250 9.359246 0.000000 45 H 11.718160 9.245994 2.271320 10.118258 0.000000 46 H 8.531363 7.927027 4.798477 7.359584 4.300288 47 H 13.268180 11.104801 4.721837 11.245021 2.456555 48 H 10.575618 10.055115 6.354240 8.860052 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565983306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2851 2654. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3313 2895. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000333 -0.000001102 -0.000000625 2 9 0.000000165 -0.000000853 -0.000000238 3 9 0.000000185 -0.000000069 -0.000000093 4 8 -0.000000005 0.000000410 0.000000140 5 7 0.000000101 -0.000000567 0.000000505 6 7 0.000000374 -0.000000068 -0.000000449 7 7 -0.000000341 0.000000099 0.000001165 8 7 -0.000000309 -0.000000245 0.000001243 9 7 0.000000014 0.000001249 0.000000043 10 6 0.000000061 0.000000050 -0.000000085 11 6 0.000000137 -0.000000171 -0.000000509 12 6 -0.000000082 -0.000000379 0.000000386 13 6 0.000000106 -0.000000116 0.000000267 14 6 0.000000145 0.000000261 -0.000000711 15 6 -0.000000149 0.000000026 -0.000000272 16 6 -0.000000158 -0.000000522 -0.000000156 17 6 -0.000000099 0.000000319 -0.000000130 18 6 0.000000280 -0.000000297 -0.000000280 19 6 0.000000145 -0.000000450 -0.000000264 20 6 -0.000000136 0.000000283 0.000000014 21 6 -0.000000203 -0.000000685 0.000001077 22 6 0.000000140 -0.000000255 -0.000000596 23 6 -0.000000067 -0.000000138 0.000000052 24 6 -0.000000064 0.000000096 -0.000000342 25 6 -0.000000283 -0.000000189 0.000001275 26 6 -0.000000072 -0.000000042 -0.000000316 27 6 0.000000016 0.000000536 0.000000036 28 6 0.000000135 0.000000263 -0.000000236 29 6 -0.000000161 0.000000869 -0.000000039 30 6 -0.000000050 0.000000685 -0.000000091 31 6 -0.000000249 0.000000928 0.000000106 32 1 0.000000113 -0.000000468 -0.000000592 33 1 -0.000000070 -0.000000419 0.000000363 34 1 0.000000025 -0.000000789 0.000000261 35 1 0.000000135 0.000000559 -0.000000692 36 1 0.000000133 0.000000309 -0.000000810 37 1 0.000000256 0.000000162 -0.000001100 38 1 -0.000000160 0.000000313 0.000000496 39 1 -0.000000064 0.000000619 0.000000072 40 1 0.000000170 -0.000000762 -0.000000308 41 1 -0.000000062 0.000000614 0.000000062 42 1 -0.000000169 -0.000001091 0.000001016 43 1 0.000000124 -0.000000773 -0.000000582 44 1 -0.000000401 0.000000138 0.000001638 45 1 0.000000152 -0.000000354 -0.000000469 46 1 -0.000000030 0.000000705 -0.000000082 47 1 0.000000060 0.000000124 -0.000000268 48 1 -0.000000120 0.000001189 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001638 RMS 0.000000475 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 0.000000059 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -4.91D-11 DEPred=-1.25D-11 R= 3.93D+00 Trust test= 3.93D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.19303616D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.096580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801147 2.573669 2 9 0 -3.571808 -1.088431 1.762076 3 9 0 -7.055755 -1.114359 -1.388145 4 8 0 -0.881493 0.248942 -1.298831 5 7 0 -2.097697 2.061160 0.693426 6 7 0 1.545451 -1.031313 0.247033 7 7 0 -1.780921 2.763222 -0.430098 8 7 0 -3.429271 3.811264 0.714018 9 7 0 8.644191 1.043175 -1.642078 10 6 0 -1.567085 -0.226784 -0.158140 11 6 0 -0.895875 -1.588489 0.252276 12 6 0 -1.417775 0.807717 0.993749 13 6 0 -3.056456 -0.467854 -0.479198 14 6 0 -0.813845 -2.555117 -0.943451 15 6 0 0.473756 -1.417737 0.869466 16 6 0 -3.985248 -0.883653 0.479319 17 6 0 -3.549058 -0.283564 -1.777166 18 6 0 2.657255 -1.002420 1.071297 19 6 0 -5.327664 -1.107733 0.209041 20 6 0 -4.888879 -0.495675 -2.100924 21 6 0 -3.082339 2.703246 1.354393 22 6 0 2.414601 -1.387437 2.368539 23 6 0 -5.757330 -0.904320 -1.097019 24 6 0 3.950185 -0.573005 0.507603 25 6 0 -2.610170 3.797927 -0.369610 26 6 0 5.138496 -0.616833 1.258697 27 6 0 4.007937 -0.103713 -0.816650 28 6 0 6.344643 -0.202546 0.711590 29 6 0 5.210075 0.312430 -1.373787 30 6 0 6.390328 0.267279 -0.612926 31 6 0 7.633469 0.695271 -1.181393 32 1 0 -1.542249 -2.027666 1.017401 33 1 0 -0.355616 1.018412 1.134290 34 1 0 -1.835899 0.425660 1.924257 35 1 0 -0.157222 -2.147936 -1.712953 36 1 0 -1.803880 -2.721145 -1.375105 37 1 0 -0.415026 -3.519413 -0.617067 38 1 0 -1.049492 1.210158 -1.366281 39 1 0 -2.849504 0.027227 -2.543517 40 1 0 -6.008120 -1.427823 0.988361 41 1 0 -5.258937 -0.349820 -3.109120 42 1 0 -3.501926 2.336905 2.280664 43 1 0 3.102666 -1.446903 3.198622 44 1 0 -2.616099 4.564910 -1.131416 45 1 0 5.127385 -0.983397 2.279597 46 1 0 3.094381 -0.069955 -1.398037 47 1 0 7.254724 -0.241969 1.300117 48 1 0 5.242799 0.674063 -2.395808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697069 0.000000 4 O 4.676225 4.289000 6.323613 0.000000 5 N 5.154892 3.637985 6.244934 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149413 4.799498 7 N 6.022561 4.779972 6.616447 2.808074 1.362183 8 N 7.241520 5.012559 6.467785 4.820050 2.199176 9 N 9.388878 12.859340 15.849535 9.564898 11.039884 10 C 3.913958 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112904 6.392175 2.404640 3.867677 12 C 3.742965 2.970784 6.415186 2.419867 1.457260 13 C 5.059764 2.382019 4.151933 2.432296 2.947911 14 C 3.923027 4.132482 6.421447 2.827298 5.063364 15 C 1.768805 4.155934 7.866536 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504371 17 C 6.303255 3.629678 3.624704 2.761933 3.702432 18 C 2.554503 6.267838 10.020177 4.439161 5.669028 19 C 6.559979 2.344210 2.353157 4.886991 4.550736 20 C 7.441398 4.124174 2.363510 4.154149 4.704944 21 C 6.039664 3.844814 6.154970 4.231658 1.348581 22 C 1.725638 6.024474 10.191903 5.195341 5.921120 23 C 7.526504 3.603447 1.347137 5.014433 5.039115 24 C 4.000753 7.643281 11.181129 5.223400 6.599260 25 C 7.163519 5.417133 6.703074 4.055500 2.099770 26 C 4.730118 8.737573 12.488117 6.597786 7.736515 27 C 4.997735 8.066723 11.124446 4.925787 6.651749 28 C 6.107512 10.011209 13.594520 7.514165 8.740584 29 C 6.318622 9.429608 12.348543 6.092359 7.793263 30 C 6.798876 10.330670 13.539093 7.304121 8.773320 31 C 8.227312 11.721938 14.801717 8.527460 10.003809 32 H 2.781434 2.357078 6.084368 3.314283 4.139080 33 H 3.353850 3.895740 7.470158 2.605516 2.077627 34 H 3.475210 2.309145 6.371073 3.366068 2.063576 35 H 4.395667 4.985758 6.983090 2.537930 5.222317 36 H 4.792827 3.953888 5.492188 3.110953 5.218772 37 H 3.807222 4.640611 7.104796 3.857835 5.974242 38 H 5.275999 4.629493 6.440424 0.978115 2.462790 39 H 6.519097 4.506057 4.508953 2.339117 3.896139 40 H 6.953443 2.578651 2.616023 5.858762 5.248942 41 H 8.398246 5.207735 2.602850 4.774692 5.501420 42 H 5.941744 3.465075 6.164503 4.902963 2.137105 43 H 2.458085 6.836722 11.150899 6.243116 6.754724 44 H 8.099242 6.422300 7.213222 4.654511 3.141266 45 H 4.460954 8.715206 12.723930 7.101438 7.999193 46 H 4.925314 7.447260 10.203732 3.989876 5.989453 47 H 6.807332 10.869392 14.586899 8.555322 9.650920 48 H 7.140769 9.904124 12.468691 6.236267 8.083952 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958195 2.263724 0.000000 9 N 7.633109 10.635338 12.608806 0.000000 10 C 3.240264 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566556 2.446062 3.625695 10.404143 1.555421 13 C 4.692808 3.474083 4.457983 11.854984 1.542537 14 C 3.050493 5.429871 7.079439 10.143482 2.570061 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537544 4.357269 4.733544 12.950510 2.585603 17 C 5.532678 3.771446 4.794576 12.265961 2.559821 18 C 1.384324 6.010962 7.768205 6.884059 4.467457 19 C 6.873645 5.288873 5.296738 14.257131 3.879800 20 C 6.870256 4.803278 5.348279 13.628007 3.857593 21 C 6.048935 2.209455 1.325951 12.216635 3.628888 22 C 2.320136 6.531673 7.994671 7.797481 4.856443 23 C 7.426521 5.450457 5.562055 14.542821 4.347264 24 C 2.461847 6.697408 8.586082 5.409885 5.568066 25 C 6.400859 1.327376 1.358438 11.656263 4.163058 26 C 3.755693 7.883853 9.659780 4.843555 6.864720 27 C 2.838256 6.471446 8.542953 4.846807 5.615127 28 C 4.892332 8.724909 10.565986 3.518451 7.959426 29 C 4.226366 7.467995 9.551914 3.521239 6.906406 30 C 5.089077 8.545904 10.523551 2.596356 7.985697 31 C 6.487330 9.668072 11.648443 1.163970 9.303087 32 H 3.334678 5.010472 6.143777 10.966606 2.150741 33 H 2.933028 2.742840 4.174207 9.418352 2.165306 34 H 4.045908 3.318163 3.932662 11.087486 2.198709 35 H 2.826214 5.329315 7.218626 9.362322 2.845344 36 H 4.087160 5.565235 7.048311 11.108715 2.785481 37 H 3.283410 6.432117 8.037182 10.194963 3.518417 38 H 3.789551 1.955362 4.093501 9.699043 1.947386 39 H 5.312561 3.618574 5.026589 11.573666 2.720136 40 H 7.600212 6.119321 5.845833 15.090237 4.741281 41 H 7.617604 5.381894 5.939586 14.049542 4.727916 42 H 6.399731 3.239110 2.152532 12.829255 4.032850 43 H 3.362962 7.398797 8.745729 7.767971 5.879041 44 H 7.108891 2.106050 2.152872 11.809213 5.000803 45 H 4.118721 8.312900 9.932581 5.643975 7.164563 46 H 2.455534 5.721222 7.879256 5.665598 4.826097 47 H 5.858997 9.678207 11.442026 3.498389 8.941536 48 H 4.854203 7.586913 9.732309 3.503402 7.224486 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856924 4.507791 17 C 3.586202 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459650 5.944434 4.303325 2.231790 19 C 4.457998 4.424019 2.457947 4.878291 5.847114 20 C 4.761919 4.829534 2.447150 4.710302 6.199297 21 C 4.941080 2.548306 3.663141 6.170618 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091407 5.112154 2.804804 5.214092 6.554167 24 C 4.957893 5.563967 7.076571 5.360066 3.595841 25 C 5.686741 3.495985 4.290463 6.627009 6.184583 26 C 6.194403 6.714479 8.378527 6.636019 4.748972 27 C 5.233979 5.791943 7.081816 5.410641 4.130384 28 C 7.386265 7.832968 9.479928 7.714771 5.997410 29 C 6.598500 7.055419 8.351327 6.685479 5.518910 30 C 7.568435 7.989991 9.476288 7.744371 6.327921 31 C 8.945428 9.309614 10.775920 9.054212 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422258 2.762344 3.796262 3.771562 39 H 3.774078 3.895031 2.132920 3.656859 4.977995 40 H 5.167464 5.105774 3.433306 5.655368 6.482975 41 H 5.645316 5.738288 3.432396 5.414084 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647554 43 H 4.968837 5.511730 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346988 7.024443 45 H 6.384029 6.906563 8.651705 6.939492 4.881944 46 H 4.577294 5.181747 6.231805 4.653698 3.718301 47 H 8.327266 8.741164 10.466013 8.688271 6.895608 48 H 7.057960 7.474637 8.593893 7.015687 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866500 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800900 4.352644 6.837766 4.569121 5.043401 22 C 6.691862 7.346470 1.374756 8.042657 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474387 9.298040 9.216260 25 C 4.952647 4.418291 7.270854 5.637829 5.159941 26 C 9.160858 9.208752 2.518005 10.530112 10.575915 27 C 8.135038 7.619915 2.489248 9.445292 8.997573 28 C 10.354927 10.202245 3.790253 11.718134 11.583962 29 C 9.456140 8.788648 3.771492 10.750169 10.157294 30 C 10.496201 10.022489 4.287724 11.826987 11.402489 31 C 11.842532 11.241085 5.720094 13.159601 12.612418 32 H 2.750736 3.857302 4.323177 3.978579 4.823990 33 H 4.149828 4.513291 3.628377 5.486150 5.771443 34 H 2.902042 4.139860 4.791178 4.181588 5.135331 35 H 4.588928 3.870990 4.121351 5.613338 5.026835 36 H 3.402004 3.024748 5.370346 4.186845 3.872564 37 H 4.571190 4.651742 4.315639 5.534678 5.600016 38 H 4.050796 2.940725 4.957546 5.114393 4.265028 39 H 3.355168 1.083173 6.667192 3.873757 2.151364 40 H 2.155749 3.873558 8.676207 1.082967 3.415447 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830638 7.109794 4.414801 5.398655 43 H 7.612516 8.387924 2.218439 8.951151 9.636121 44 H 5.844303 4.979468 7.978432 6.428708 5.631607 45 H 9.289297 9.603528 2.749890 10.658832 10.943143 46 H 7.369377 6.657677 2.675477 8.636581 8.025443 47 H 11.288155 11.233570 4.665551 12.659245 12.613427 48 H 9.790285 8.865467 4.638582 11.031532 10.203241 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116593 8.889541 0.000000 24 C 7.804311 2.546449 9.844818 0.000000 25 C 2.096058 7.722291 5.704812 7.931760 0.000000 26 C 8.866465 3.040589 11.151281 1.406465 9.065501 27 C 7.928711 3.785775 9.802041 1.406135 7.695582 28 C 9.885586 4.426587 12.256480 2.431518 9.867191 29 C 9.051137 4.970837 11.038163 2.431243 8.620516 30 C 9.976758 5.237712 12.213623 2.813532 9.671279 31 C 11.193334 6.646523 13.486264 4.245917 10.733947 32 H 4.986679 4.229908 4.847638 5.704626 6.082910 33 H 3.212807 3.871121 6.152574 4.633063 3.882066 34 H 2.658149 4.642354 5.125873 6.040117 4.151326 35 H 6.441963 4.883769 5.769503 4.927684 6.570755 36 H 6.205532 5.795620 4.359811 6.424045 6.645256 37 H 7.051432 4.633137 5.967351 5.385283 7.643518 38 H 3.709966 5.718069 5.167907 5.629199 3.182078 39 H 4.733813 7.337599 3.378697 7.476990 4.359052 40 H 5.075421 8.535148 2.164661 10.006482 6.379546 41 H 5.829385 9.484966 2.145790 9.896385 5.632467 42 H 1.080850 6.991690 5.196262 8.194223 3.154959 43 H 7.673279 1.079819 9.861362 2.953570 8.536804 44 H 3.140449 8.543305 6.307218 8.497096 1.081039 45 H 9.046928 2.744150 11.396702 2.166607 9.473601 46 H 7.308788 4.047833 8.896043 2.148702 6.968507 47 H 10.748586 5.087280 13.247585 3.414328 10.790036 48 H 9.353582 5.911639 11.188430 3.414062 8.690979 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733652 4.909778 6.823700 6.145386 7.008903 34 H 7.083215 6.476358 8.293761 7.780466 8.610063 35 H 6.262555 4.725542 7.206747 5.914077 7.064965 36 H 7.717617 6.398439 8.780436 7.641867 8.755377 37 H 6.541029 5.591908 7.645918 6.848168 7.787933 38 H 6.965601 5.254135 7.809386 6.323618 7.537074 39 H 8.870162 7.072744 9.756067 8.149013 9.442420 40 H 11.179348 10.263173 12.416467 11.595521 12.615824 41 H 11.280768 9.549395 12.217307 10.632505 11.929677 42 H 9.188355 8.482217 10.289107 9.661908 10.512512 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627920 8.110053 10.316017 8.910180 9.992707 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271139 0.000000 34 H 9.969287 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730625 4.559516 1.776005 37 H 9.102763 2.483430 4.864426 4.903142 1.774367 38 H 8.700178 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314121 4.552823 4.598603 3.559432 40 H 13.975275 4.506070 6.160858 4.660336 6.484495 41 H 13.077557 5.801475 6.627304 6.136240 5.586592 42 H 11.776155 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722177 5.433224 5.936488 44 H 10.955832 7.016597 4.777118 5.203772 7.172626 45 H 4.590951 6.867871 5.948299 7.113300 6.724855 46 H 4.608234 5.582590 4.415847 5.965813 3.871705 47 H 2.679506 8.980833 7.715784 9.136449 8.224855 48 H 2.681522 8.061401 6.627399 8.296542 6.131083 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164185 4.713443 2.454639 0.000000 40 H 4.993424 6.183433 6.090261 4.956631 0.000000 41 H 4.535131 6.302390 4.815646 2.503486 4.302640 42 H 6.467757 7.226497 4.536982 5.388227 4.703641 43 H 6.827654 5.588287 6.718536 8.400807 9.375076 44 H 7.335235 8.394376 3.709957 4.758053 7.205006 45 H 8.026147 6.748360 7.500528 9.376276 11.218925 46 H 5.569766 4.982431 4.337209 6.054035 9.507588 47 H 9.765317 8.558172 8.841852 10.813945 13.319402 48 H 7.888279 7.263617 6.398456 8.119456 11.935396 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666843 0.000000 44 H 5.920345 4.170250 9.359241 0.000000 45 H 11.718165 9.246049 2.271328 10.118313 0.000000 46 H 8.531358 7.926985 4.798472 7.359527 4.300287 47 H 13.268184 11.104845 4.721840 11.245069 2.456556 48 H 10.575614 10.055080 6.354236 8.860002 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564216513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3551 2996. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000088 -0.000000421 -0.000000515 2 9 0.000000101 -0.000000851 -0.000000183 3 9 -0.000000096 -0.000000111 -0.000000143 4 8 -0.000000125 0.000000310 0.000000143 5 7 -0.000000380 -0.000000224 0.000001020 6 7 -0.000000199 0.000000180 -0.000000260 7 7 -0.000000127 -0.000000097 0.000000817 8 7 -0.000000250 -0.000000744 0.000001510 9 7 -0.000000277 0.000001154 0.000000178 10 6 -0.000000049 -0.000000181 0.000000083 11 6 0.000000106 -0.000000141 -0.000000419 12 6 -0.000000003 -0.000000489 0.000000296 13 6 -0.000000070 -0.000000046 -0.000000309 14 6 0.000000170 0.000000233 -0.000000843 15 6 0.000000395 -0.000000571 -0.000000622 16 6 0.000000299 -0.000000403 -0.000000138 17 6 0.000000014 0.000000291 0.000000215 18 6 -0.000000080 0.000000001 -0.000000449 19 6 0.000000021 -0.000000508 -0.000000086 20 6 0.000000072 0.000000333 0.000000024 21 6 -0.000000152 -0.000000667 0.000000938 22 6 0.000000212 -0.000000944 -0.000000405 23 6 0.000000116 -0.000000038 -0.000000233 24 6 0.000000160 0.000000184 -0.000000204 25 6 -0.000000340 0.000000025 0.000001419 26 6 0.000000232 0.000000006 -0.000000325 27 6 -0.000000060 0.000000615 -0.000000279 28 6 -0.000000066 0.000000255 -0.000000226 29 6 0.000000022 0.000000829 -0.000000009 30 6 -0.000000035 0.000000697 -0.000000052 31 6 0.000000028 0.000001009 -0.000000035 32 1 0.000000241 -0.000000437 -0.000000572 33 1 -0.000000032 -0.000000381 0.000000386 34 1 0.000000012 -0.000000751 0.000000195 35 1 0.000000082 0.000000533 -0.000000642 36 1 0.000000187 0.000000308 -0.000000796 37 1 0.000000237 0.000000172 -0.000001108 38 1 -0.000000122 0.000000412 0.000000411 39 1 -0.000000109 0.000000602 0.000000178 40 1 0.000000093 -0.000000809 -0.000000202 41 1 -0.000000083 0.000000604 0.000000090 42 1 -0.000000069 -0.000000946 0.000000786 43 1 0.000000264 -0.000000841 -0.000000497 44 1 -0.000000383 0.000000196 0.000001562 45 1 0.000000121 -0.000000348 -0.000000421 46 1 -0.000000061 0.000000681 -0.000000089 47 1 0.000000035 0.000000142 -0.000000263 48 1 -0.000000143 0.000001179 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001562 RMS 0.000000474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000058 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 3.64D-12 DEPred=-1.10D-11 R=-3.32D-01 Trust test=-3.32D-01 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.55059721D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00825 D85 0.00110 -0.00000 0.00000 -0.00001 -0.00001 0.00109 D86 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13631 D87 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D88 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D89 -3.05551 -0.00000 0.00000 -0.00004 -0.00004 -3.05555 D90 0.08706 -0.00000 0.00000 -0.00004 -0.00004 0.08702 D91 0.09070 -0.00000 0.00000 -0.00004 -0.00004 0.09065 D92 -3.04992 -0.00000 0.00000 -0.00005 -0.00005 -3.04996 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 -0.00001 -0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.131917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801155 2.573663 2 9 0 -3.571808 -1.088435 1.762074 3 9 0 -7.055758 -1.114345 -1.388146 4 8 0 -0.881493 0.248941 -1.298832 5 7 0 -2.097694 2.061156 0.693433 6 7 0 1.545449 -1.031312 0.247030 7 7 0 -1.780920 2.763221 -0.430090 8 7 0 -3.429266 3.811260 0.714033 9 7 0 8.644191 1.043175 -1.642078 10 6 0 -1.567085 -0.226787 -0.158141 11 6 0 -0.895876 -1.588493 0.252271 12 6 0 -1.417773 0.807711 0.993751 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813847 -2.555118 -0.943459 15 6 0 0.473756 -1.417743 0.869461 16 6 0 -3.985249 -0.883652 0.479317 17 6 0 -3.549058 -0.283557 -1.777165 18 6 0 2.657253 -1.002422 1.071294 19 6 0 -5.327665 -1.107728 0.209040 20 6 0 -4.888880 -0.495663 -2.100924 21 6 0 -3.082335 2.703239 1.354403 22 6 0 2.414601 -1.387449 2.368533 23 6 0 -5.757332 -0.904310 -1.097020 24 6 0 3.950184 -0.573003 0.507601 25 6 0 -2.610167 3.797927 -0.369596 26 6 0 5.138486 -0.616789 1.258711 27 6 0 4.007943 -0.103752 -0.816665 28 6 0 6.344634 -0.202502 0.711605 29 6 0 5.210082 0.312391 -1.373802 30 6 0 6.390327 0.267281 -0.612927 31 6 0 7.633469 0.695271 -1.181393 32 1 0 -1.542248 -2.027672 1.017395 33 1 0 -0.355613 1.018406 1.134291 34 1 0 -1.835895 0.425651 1.924258 35 1 0 -0.157224 -2.147935 -1.712960 36 1 0 -1.803882 -2.721143 -1.375113 37 1 0 -0.415029 -3.519415 -0.617078 38 1 0 -1.049490 1.210158 -1.366280 39 1 0 -2.849503 0.027236 -2.543516 40 1 0 -6.008122 -1.427819 0.988358 41 1 0 -5.258938 -0.349803 -3.109119 42 1 0 -3.501920 2.336897 2.280674 43 1 0 3.102667 -1.446924 3.198615 44 1 0 -2.616096 4.564913 -1.131400 45 1 0 5.127369 -0.983316 2.279624 46 1 0 3.094394 -0.070025 -1.398064 47 1 0 7.254708 -0.241891 1.300143 48 1 0 5.242812 0.673990 -2.395834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676224 4.289000 6.323612 0.000000 5 N 5.154887 3.637984 6.244931 2.955061 0.000000 6 N 2.575969 5.337129 8.755653 3.149411 4.799493 7 N 6.022558 4.779971 6.616442 2.808075 1.362184 8 N 7.241514 5.012557 6.467780 4.820051 2.199176 9 N 9.388879 12.859341 15.849535 9.564898 11.039882 10 C 3.913956 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112905 6.392177 2.404639 3.867677 12 C 3.742961 2.970784 6.415185 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947910 14 C 3.923028 4.132483 6.421451 2.827298 5.063365 15 C 1.768805 4.155935 7.866538 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504369 17 C 6.303253 3.629678 3.624705 2.761931 3.702430 18 C 2.554503 6.267837 10.020178 4.439159 5.669023 19 C 6.559978 2.344210 2.353158 4.886990 4.550733 20 C 7.441398 4.124174 2.363510 4.154147 4.704941 21 C 6.039658 3.844812 6.154967 4.231659 1.348581 22 C 1.725638 6.024474 10.191904 5.195342 5.921118 23 C 7.526504 3.603448 1.347137 5.014431 5.039112 24 C 4.000754 7.643280 11.181129 5.223399 6.599254 25 C 7.163515 5.417131 6.703069 4.055502 2.099770 26 C 4.730119 8.737566 12.488114 6.597777 7.736487 27 C 4.997736 8.066730 11.124449 4.925796 6.651769 28 C 6.107512 10.011203 13.594517 7.514158 8.740559 29 C 6.318624 9.429614 12.348546 6.092367 7.793281 30 C 6.798877 10.330670 13.539094 7.304120 8.773316 31 C 8.227313 11.721938 14.801717 8.527460 10.003807 32 H 2.781432 2.357080 6.084372 3.314283 4.139080 33 H 3.353846 3.895741 7.470158 2.605516 2.077626 34 H 3.475204 2.309146 6.371073 3.366068 2.063575 35 H 4.395668 4.985759 6.983093 2.537929 5.222318 36 H 4.792828 3.953889 5.492192 3.110952 5.218773 37 H 3.807225 4.640613 7.104801 3.857835 5.974243 38 H 5.275996 4.629494 6.440422 0.978115 2.462792 39 H 6.519094 4.506057 4.508953 2.339114 3.896137 40 H 6.953444 2.578651 2.616024 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774690 5.501417 42 H 5.941737 3.465073 6.164501 4.902965 2.137105 43 H 2.458085 6.836723 11.150901 6.243118 6.754726 44 H 8.099238 6.422298 7.213215 4.654513 3.141266 45 H 4.460954 8.715194 12.723926 7.101425 7.999147 46 H 4.925316 7.447273 10.203739 3.989895 5.989497 47 H 6.807331 10.869382 14.586895 8.555312 9.650884 48 H 7.140771 9.904134 12.468696 6.236280 8.083986 6 7 8 9 10 6 N 0.000000 7 N 5.091336 0.000000 8 N 6.958189 2.263725 0.000000 9 N 7.633109 10.635338 12.608803 0.000000 10 C 3.240261 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566551 2.446062 3.625694 10.404141 1.555421 13 C 4.692806 3.474082 4.457982 11.854984 1.542536 14 C 3.050496 5.429872 7.079440 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357266 4.733541 12.950510 2.585603 17 C 5.532677 3.771443 4.794575 12.265961 2.559820 18 C 1.384325 6.010957 7.768198 6.884059 4.467455 19 C 6.873644 5.288869 5.296733 14.257131 3.879799 20 C 6.870255 4.803273 5.348275 13.628007 3.857593 21 C 6.048929 2.209455 1.325951 12.216633 3.628888 22 C 2.320137 6.531672 7.994669 7.797482 4.856443 23 C 7.426521 5.450452 5.562050 14.542821 4.347263 24 C 2.461847 6.697403 8.586074 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656262 4.163059 26 C 3.755695 7.883825 9.659745 4.843555 6.864711 27 C 2.838255 6.471469 8.542976 4.846807 5.615134 28 C 4.892333 8.724884 10.565955 3.518451 7.959418 29 C 4.226365 7.468016 9.551936 3.521239 6.906413 30 C 5.089078 8.545901 10.523547 2.596356 7.985696 31 C 6.487331 9.668071 11.648439 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933021 2.742839 4.174207 9.418350 2.165306 34 H 4.045903 3.318163 3.932661 11.087484 2.198709 35 H 2.826217 5.329315 7.218627 9.362324 2.845344 36 H 4.087162 5.565236 7.048312 11.108717 2.785481 37 H 3.283415 6.432118 8.037182 10.194965 3.518417 38 H 3.789547 1.955364 4.093503 9.699041 1.947386 39 H 5.312558 3.618571 5.026588 11.573665 2.720135 40 H 7.600212 6.119318 5.845828 15.090238 4.741281 41 H 7.617603 5.381889 5.939582 14.049541 4.727915 42 H 6.399725 3.239110 2.152531 12.829252 4.032850 43 H 3.362963 7.398800 8.745731 7.767972 5.879042 44 H 7.108886 2.106050 2.152872 11.809212 5.000804 45 H 4.118725 8.312854 9.932525 5.643974 7.164548 46 H 2.455531 5.721271 7.879307 5.665598 4.826113 47 H 5.858999 9.678170 11.441978 3.498389 8.941524 48 H 4.854202 7.586952 9.732352 3.503402 7.224498 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459645 5.944432 4.303328 2.231790 19 C 4.458000 4.424018 2.457947 4.878294 5.847115 20 C 4.761920 4.829532 2.447149 4.710305 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464746 22 C 3.934239 4.625564 6.236001 4.770284 2.452552 23 C 5.091409 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563962 7.076570 5.360069 3.595841 25 C 5.686742 3.495985 4.290462 6.627010 6.184583 26 C 6.194405 6.714457 8.378520 6.636033 4.748974 27 C 5.233978 5.791957 7.081822 5.410631 4.130384 28 C 7.386267 7.832949 9.479922 7.714783 5.997410 29 C 6.598499 7.055431 8.351332 6.685470 5.518910 30 C 7.568436 7.989988 9.476288 7.744373 6.327922 31 C 8.945428 9.309612 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639253 2.157248 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895029 2.132919 3.656861 4.977994 40 H 5.167466 5.105774 3.433306 5.655371 6.482976 41 H 5.645317 5.738286 3.432395 5.414087 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647552 43 H 4.968836 5.511732 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093919 7.346990 7.024443 45 H 6.384034 6.906528 8.651694 6.939515 4.881947 46 H 4.577292 5.181780 6.231817 4.653676 3.718300 47 H 8.327268 8.741136 10.466004 8.688288 6.895609 48 H 7.057959 7.474661 8.593902 7.015672 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800897 4.352643 6.837759 4.569118 5.043399 22 C 6.691862 7.346470 1.374757 8.042657 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844907 1.474388 9.298040 9.216259 25 C 4.952644 4.418289 7.270848 5.637825 5.159937 26 C 9.160852 9.208747 2.518006 10.530107 10.575911 27 C 8.135043 7.619919 2.489249 9.445296 8.997576 28 C 10.354921 10.202239 3.790253 11.718130 11.583958 29 C 9.456145 8.788651 3.771493 10.750174 10.157297 30 C 10.496200 10.022488 4.287725 11.826987 11.402488 31 C 11.842531 11.241084 5.720094 13.159601 12.612418 32 H 2.750738 3.857304 4.323177 3.978582 4.823993 33 H 4.149828 4.513289 3.628371 5.486150 5.771441 34 H 2.902042 4.139859 4.791172 4.181588 5.135331 35 H 4.588929 3.870991 4.121354 5.613340 5.026837 36 H 3.402006 3.024751 5.370348 4.186848 3.872567 37 H 4.571192 4.651744 4.315643 5.534682 5.600019 38 H 4.050796 2.940723 4.957542 5.114392 4.265026 39 H 3.355168 1.083172 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830638 7.109787 4.414800 5.398654 43 H 7.612517 8.387924 2.218439 8.951152 9.636122 44 H 5.844300 4.979466 7.978427 6.428704 5.631603 45 H 9.289287 9.603520 2.749891 10.658825 10.943137 46 H 7.369389 6.657685 2.675478 8.636590 8.025450 47 H 11.288146 11.233563 4.665551 12.659238 12.613421 48 H 9.790294 8.865474 4.638583 11.031540 10.203246 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116590 8.889542 0.000000 24 C 7.804304 2.546450 9.844817 0.000000 25 C 2.096058 7.722291 5.704807 7.931753 0.000000 26 C 8.866433 3.040588 11.151277 1.406466 9.065469 27 C 7.928731 3.785777 9.802045 1.406135 7.695606 28 C 9.885558 4.426587 12.256477 2.431518 9.867162 29 C 9.051157 4.970839 11.038167 2.431243 8.620539 30 C 9.976753 5.237713 12.213623 2.813532 9.671276 31 C 11.193330 6.646524 13.486264 4.245917 10.733945 32 H 4.986678 4.229907 4.847641 5.704626 6.082910 33 H 3.212806 3.871120 6.152573 4.633056 3.882065 34 H 2.658148 4.642352 5.125873 6.040111 4.151326 35 H 6.441963 4.883770 5.769506 4.927687 6.570756 36 H 6.205532 5.795620 4.359815 6.424048 6.645257 37 H 7.051432 4.633137 5.967354 5.385288 7.643519 38 H 3.709968 5.718069 5.167905 5.629195 3.182081 39 H 4.733812 7.337598 3.378697 7.476988 4.359050 40 H 5.075418 8.535149 2.164662 10.006482 6.379542 41 H 5.829383 9.484966 2.145790 9.896384 5.632463 42 H 1.080850 6.991687 5.196260 8.194215 3.154959 43 H 7.673280 1.079819 9.861364 2.953571 8.536807 44 H 3.140449 8.543305 6.307213 8.497090 1.081040 45 H 9.046876 2.744147 11.396696 2.166607 9.473549 46 H 7.308833 4.047836 8.896050 2.148702 6.968559 47 H 10.748544 5.087278 13.247580 3.414328 10.789992 48 H 9.353620 5.911642 11.188436 3.414062 8.691024 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733626 4.909796 6.823678 6.145401 7.008899 34 H 7.083194 6.476371 8.293742 7.780477 8.610060 35 H 6.262570 4.725531 7.206759 5.914068 7.064968 36 H 7.717630 6.398430 8.780447 7.641860 8.755379 37 H 6.541052 5.591893 7.645937 6.848156 7.787937 38 H 6.965584 5.254148 7.809371 6.323629 7.537071 39 H 8.870156 7.072746 9.756062 8.149016 9.442418 40 H 11.179344 10.263178 12.416464 11.595526 12.615824 41 H 11.280765 9.549397 12.217304 10.632507 11.929676 42 H 9.188324 8.482236 10.289079 9.661925 10.512507 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627887 8.110079 10.315987 8.910206 9.992703 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969284 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730626 4.559516 1.776004 37 H 9.102766 2.483430 4.864427 4.903142 1.774367 38 H 8.700176 4.050711 2.602132 3.472970 3.491864 39 H 10.592184 4.314122 4.552820 4.598601 3.559432 40 H 13.975276 4.506073 6.160858 4.660336 6.484497 41 H 13.077556 5.801478 6.627302 6.136239 5.586594 42 H 11.776151 4.948298 3.598869 2.560377 6.873851 43 H 6.655948 5.164323 4.722180 5.433224 5.936487 44 H 10.955830 7.016597 4.777118 5.203772 7.172628 45 H 4.590951 6.867875 5.948258 7.113264 6.724879 46 H 4.608234 5.582587 4.415886 5.965842 3.871678 47 H 2.679506 8.980835 7.715753 9.136422 8.224873 48 H 2.681522 8.061399 6.627426 8.296563 6.131066 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454636 0.000000 40 H 4.993428 6.183437 6.090260 4.956631 0.000000 41 H 4.535135 6.302394 4.815644 2.503486 4.302640 42 H 6.467757 7.226497 4.536984 5.388227 4.703638 43 H 6.827653 5.588284 6.718539 8.400806 9.375078 44 H 7.335237 8.394378 3.709960 4.758052 7.205001 45 H 8.026169 6.748397 7.500502 9.376267 11.218918 46 H 5.569745 4.982397 4.337240 6.054043 9.507598 47 H 9.765333 8.558199 8.841830 10.813937 13.319395 48 H 7.888263 7.263593 6.398478 8.119462 11.935404 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666844 0.000000 44 H 5.920340 4.170250 9.359245 0.000000 45 H 11.718160 9.245996 2.271321 10.118260 0.000000 46 H 8.531363 7.927026 4.798477 7.359583 4.300288 47 H 13.268179 11.104802 4.721837 11.245023 2.456555 48 H 10.575618 10.055115 6.354240 8.860051 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566236767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3556. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1644 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3164 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000325 -0.000001190 -0.000000653 2 9 0.000000154 -0.000000849 -0.000000261 3 9 0.000000161 -0.000000072 -0.000000099 4 8 -0.000000001 0.000000390 0.000000138 5 7 0.000000077 -0.000000552 0.000000533 6 7 0.000000339 -0.000000146 -0.000000439 7 7 -0.000000328 0.000000109 0.000001142 8 7 -0.000000297 -0.000000268 0.000001253 9 7 0.000000000 0.000001246 0.000000049 10 6 0.000000053 0.000000037 -0.000000072 11 6 0.000000148 -0.000000167 -0.000000498 12 6 -0.000000073 -0.000000383 0.000000375 13 6 0.000000095 -0.000000110 0.000000243 14 6 0.000000157 0.000000259 -0.000000710 15 6 -0.000000126 0.000000129 -0.000000270 16 6 -0.000000140 -0.000000528 -0.000000121 17 6 -0.000000089 0.000000322 -0.000000123 18 6 0.000000274 -0.000000292 -0.000000338 19 6 0.000000149 -0.000000452 -0.000000249 20 6 -0.000000134 0.000000284 0.000000005 21 6 -0.000000205 -0.000000684 0.000001070 22 6 0.000000122 -0.000000206 -0.000000558 23 6 -0.000000055 -0.000000133 0.000000047 24 6 -0.000000042 0.000000087 -0.000000342 25 6 -0.000000294 -0.000000180 0.000001281 26 6 -0.000000071 -0.000000035 -0.000000321 27 6 0.000000009 0.000000533 0.000000027 28 6 0.000000121 0.000000257 -0.000000233 29 6 -0.000000155 0.000000870 -0.000000031 30 6 -0.000000052 0.000000686 -0.000000096 31 6 -0.000000231 0.000000932 0.000000099 32 1 0.000000118 -0.000000467 -0.000000600 33 1 -0.000000070 -0.000000414 0.000000364 34 1 0.000000024 -0.000000789 0.000000254 35 1 0.000000129 0.000000557 -0.000000685 36 1 0.000000135 0.000000311 -0.000000808 37 1 0.000000251 0.000000169 -0.000001103 38 1 -0.000000166 0.000000318 0.000000513 39 1 -0.000000064 0.000000616 0.000000074 40 1 0.000000170 -0.000000763 -0.000000307 41 1 -0.000000065 0.000000613 0.000000060 42 1 -0.000000164 -0.000001082 0.000001005 43 1 0.000000144 -0.000000769 -0.000000559 44 1 -0.000000401 0.000000138 0.000001636 45 1 0.000000151 -0.000000352 -0.000000465 46 1 -0.000000028 0.000000704 -0.000000078 47 1 0.000000064 0.000000126 -0.000000266 48 1 -0.000000121 0.000001188 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001636 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000057 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 3.09D-11 DEPred=-1.13D-11 R=-2.73D+00 Trust test=-2.73D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.95170840D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87041 0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 -0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00001 0.00001 0.00625 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 -0.00001 -0.00001 -0.00390 D4 3.13391 -0.00000 0.00000 -0.00001 -0.00001 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78352 D6 -0.70597 0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 -0.00000 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3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 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 0.000021 0.000004 NO Predicted change in Energy=-1.126569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801149 2.573668 2 9 0 -3.571808 -1.088431 1.762076 3 9 0 -7.055756 -1.114359 -1.388145 4 8 0 -0.881493 0.248942 -1.298831 5 7 0 -2.097697 2.061160 0.693426 6 7 0 1.545451 -1.031313 0.247032 7 7 0 -1.780922 2.763223 -0.430097 8 7 0 -3.429271 3.811264 0.714019 9 7 0 8.644191 1.043175 -1.642078 10 6 0 -1.567085 -0.226784 -0.158140 11 6 0 -0.895875 -1.588489 0.252275 12 6 0 -1.417775 0.807717 0.993749 13 6 0 -3.056456 -0.467854 -0.479198 14 6 0 -0.813845 -2.555116 -0.943452 15 6 0 0.473756 -1.417737 0.869466 16 6 0 -3.985248 -0.883653 0.479319 17 6 0 -3.549058 -0.283563 -1.777166 18 6 0 2.657255 -1.002420 1.071297 19 6 0 -5.327664 -1.107733 0.209041 20 6 0 -4.888879 -0.495675 -2.100924 21 6 0 -3.082339 2.703245 1.354393 22 6 0 2.414601 -1.387437 2.368538 23 6 0 -5.757330 -0.904320 -1.097019 24 6 0 3.950185 -0.573005 0.507602 25 6 0 -2.610170 3.797928 -0.369609 26 6 0 5.138495 -0.616830 1.258698 27 6 0 4.007937 -0.103717 -0.816651 28 6 0 6.344642 -0.202542 0.711592 29 6 0 5.210076 0.312427 -1.373788 30 6 0 6.390328 0.267279 -0.612926 31 6 0 7.633469 0.695270 -1.181392 32 1 0 -1.542248 -2.027666 1.017400 33 1 0 -0.355616 1.018412 1.134291 34 1 0 -1.835899 0.425659 1.924257 35 1 0 -0.157221 -2.147935 -1.712954 36 1 0 -1.803879 -2.721144 -1.375106 37 1 0 -0.415026 -3.519413 -0.617069 38 1 0 -1.049492 1.210158 -1.366281 39 1 0 -2.849504 0.027228 -2.543517 40 1 0 -6.008120 -1.427823 0.988360 41 1 0 -5.258938 -0.349819 -3.109119 42 1 0 -3.501926 2.336905 2.280665 43 1 0 3.102666 -1.446904 3.198622 44 1 0 -2.616099 4.564911 -1.131415 45 1 0 5.127384 -0.983390 2.279599 46 1 0 3.094383 -0.069962 -1.398039 47 1 0 7.254723 -0.241962 1.300119 48 1 0 5.242800 0.674056 -2.395810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697069 0.000000 4 O 4.676225 4.288999 6.323613 0.000000 5 N 5.154892 3.637986 6.244934 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149413 4.799498 7 N 6.022562 4.779972 6.616447 2.808074 1.362184 8 N 7.241521 5.012560 6.467785 4.820050 2.199176 9 N 9.388878 12.859340 15.849535 9.564898 11.039884 10 C 3.913958 2.906644 5.694401 1.413339 2.498280 11 C 2.854686 3.112904 6.392175 2.404640 3.867677 12 C 3.742966 2.970784 6.415186 2.419867 1.457261 13 C 5.059764 2.382019 4.151933 2.432296 2.947911 14 C 3.923027 4.132482 6.421447 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504371 17 C 6.303255 3.629678 3.624705 2.761933 3.702432 18 C 2.554503 6.267838 10.020177 4.439161 5.669028 19 C 6.559979 2.344210 2.353157 4.886991 4.550736 20 C 7.441398 4.124174 2.363510 4.154149 4.704944 21 C 6.039665 3.844814 6.154970 4.231658 1.348581 22 C 1.725638 6.024474 10.191903 5.195341 5.921119 23 C 7.526504 3.603447 1.347137 5.014433 5.039115 24 C 4.000753 7.643281 11.181129 5.223401 6.599261 25 C 7.163520 5.417133 6.703074 4.055500 2.099770 26 C 4.730118 8.737572 12.488117 6.597785 7.736513 27 C 4.997735 8.066724 11.124446 4.925789 6.651752 28 C 6.107512 10.011209 13.594520 7.514164 8.740582 29 C 6.318622 9.429609 12.348544 6.092360 7.793266 30 C 6.798876 10.330670 13.539094 7.304121 8.773320 31 C 8.227312 11.721938 14.801717 8.527460 10.003810 32 H 2.781434 2.357078 6.084368 3.314283 4.139080 33 H 3.353850 3.895741 7.470159 2.605516 2.077627 34 H 3.475210 2.309145 6.371073 3.366068 2.063576 35 H 4.395666 4.985758 6.983090 2.537930 5.222317 36 H 4.792827 3.953888 5.492188 3.110952 5.218772 37 H 3.807222 4.640611 7.104796 3.857835 5.974242 38 H 5.275999 4.629493 6.440424 0.978115 2.462790 39 H 6.519097 4.506057 4.508953 2.339117 3.896139 40 H 6.953443 2.578651 2.616023 5.858762 5.248942 41 H 8.398246 5.207735 2.602850 4.774692 5.501419 42 H 5.941745 3.465075 6.164503 4.902963 2.137105 43 H 2.458085 6.836722 11.150899 6.243116 6.754724 44 H 8.099243 6.422301 7.213222 4.654511 3.141266 45 H 4.460954 8.715205 12.723930 7.101437 7.999189 46 H 4.925314 7.447262 10.203733 3.989878 5.989458 47 H 6.807331 10.869391 14.586899 8.555322 9.650917 48 H 7.140769 9.904125 12.468692 6.236269 8.083956 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958196 2.263724 0.000000 9 N 7.633109 10.635339 12.608806 0.000000 10 C 3.240264 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566557 2.446062 3.625695 10.404143 1.555421 13 C 4.692808 3.474083 4.457983 11.854984 1.542537 14 C 3.050493 5.429871 7.079439 10.143482 2.570061 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537544 4.357269 4.733544 12.950511 2.585603 17 C 5.532679 3.771446 4.794576 12.265962 2.559821 18 C 1.384324 6.010962 7.768205 6.884059 4.467457 19 C 6.873645 5.288873 5.296738 14.257131 3.879800 20 C 6.870256 4.803278 5.348279 13.628008 3.857593 21 C 6.048935 2.209455 1.325951 12.216636 3.628888 22 C 2.320136 6.531672 7.994671 7.797481 4.856443 23 C 7.426521 5.450457 5.562055 14.542821 4.347264 24 C 2.461847 6.697409 8.586082 5.409885 5.568066 25 C 6.400859 1.327376 1.358438 11.656264 4.163058 26 C 3.755693 7.883851 9.659777 4.843555 6.864719 27 C 2.838256 6.471449 8.542956 4.846807 5.615128 28 C 4.892332 8.724907 10.565984 3.518451 7.959426 29 C 4.226366 7.467998 9.551917 3.521239 6.906407 30 C 5.089077 8.545905 10.523552 2.596356 7.985697 31 C 6.487330 9.668073 11.648443 1.163970 9.303087 32 H 3.334678 5.010472 6.143777 10.966606 2.150741 33 H 2.933028 2.742840 4.174207 9.418352 2.165306 34 H 4.045909 3.318163 3.932662 11.087486 2.198709 35 H 2.826214 5.329315 7.218626 9.362322 2.845344 36 H 4.087160 5.565235 7.048311 11.108715 2.785481 37 H 3.283410 6.432118 8.037182 10.194963 3.518417 38 H 3.789551 1.955362 4.093501 9.699043 1.947385 39 H 5.312561 3.618574 5.026589 11.573667 2.720136 40 H 7.600212 6.119321 5.845833 15.090237 4.741281 41 H 7.617604 5.381894 5.939586 14.049542 4.727916 42 H 6.399732 3.239110 2.152532 12.829256 4.032850 43 H 3.362962 7.398797 8.745729 7.767971 5.879041 44 H 7.108891 2.106050 2.152872 11.809214 5.000803 45 H 4.118722 8.312896 9.932577 5.643975 7.164562 46 H 2.455534 5.721227 7.879261 5.665598 4.826099 47 H 5.858997 9.678205 11.442022 3.498389 8.941535 48 H 4.854203 7.586917 9.732314 3.503402 7.224487 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856924 4.507791 17 C 3.586202 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459650 5.944434 4.303325 2.231790 19 C 4.457998 4.424019 2.457947 4.878291 5.847114 20 C 4.761919 4.829534 2.447150 4.710302 6.199297 21 C 4.941080 2.548306 3.663141 6.170618 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091407 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563967 7.076571 5.360066 3.595841 25 C 5.686742 3.495985 4.290463 6.627009 6.184583 26 C 6.194403 6.714478 8.378526 6.636020 4.748972 27 C 5.233978 5.791944 7.081817 5.410640 4.130384 28 C 7.386265 7.832967 9.479928 7.714772 5.997410 29 C 6.598500 7.055420 8.351328 6.685477 5.518910 30 C 7.568435 7.989991 9.476289 7.744370 6.327921 31 C 8.945428 9.309614 10.775920 9.054211 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422258 2.762344 3.796262 3.771562 39 H 3.774078 3.895031 2.132920 3.656859 4.977995 40 H 5.167464 5.105774 3.433306 5.655368 6.482975 41 H 5.645316 5.738288 3.432396 5.414084 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647554 43 H 4.968837 5.511730 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346988 7.024443 45 H 6.384030 6.906561 8.651704 6.939494 4.881944 46 H 4.577294 5.181751 6.231806 4.653696 3.718301 47 H 8.327266 8.741162 10.466012 8.688272 6.895608 48 H 7.057960 7.474640 8.593894 7.015686 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866500 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800900 4.352644 6.837766 4.569121 5.043401 22 C 6.691862 7.346470 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474387 9.298041 9.216260 25 C 4.952647 4.418291 7.270854 5.637829 5.159941 26 C 9.160858 9.208752 2.518005 10.530111 10.575915 27 C 8.135039 7.619916 2.489249 9.445292 8.997574 28 C 10.354926 10.202244 3.790253 11.718134 11.583962 29 C 9.456140 8.788649 3.771492 10.750170 10.157295 30 C 10.496201 10.022489 4.287724 11.826987 11.402489 31 C 11.842532 11.241085 5.720094 13.159601 12.612419 32 H 2.750736 3.857302 4.323177 3.978579 4.823990 33 H 4.149828 4.513291 3.628377 5.486150 5.771443 34 H 2.902042 4.139860 4.791178 4.181588 5.135331 35 H 4.588928 3.870990 4.121351 5.613338 5.026835 36 H 3.402004 3.024748 5.370346 4.186845 3.872564 37 H 4.571190 4.651742 4.315639 5.534679 5.600016 38 H 4.050796 2.940725 4.957546 5.114393 4.265028 39 H 3.355168 1.083173 6.667192 3.873757 2.151364 40 H 2.155749 3.873558 8.676207 1.082967 3.415447 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830638 7.109794 4.414802 5.398655 43 H 7.612515 8.387924 2.218439 8.951150 9.636121 44 H 5.844303 4.979468 7.978432 6.428708 5.631607 45 H 9.289296 9.603528 2.749890 10.658832 10.943143 46 H 7.369379 6.657678 2.675477 8.636582 8.025444 47 H 11.288154 11.233570 4.665551 12.659244 12.613427 48 H 9.790286 8.865469 4.638582 11.031533 10.203242 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116593 8.889541 0.000000 24 C 7.804311 2.546449 9.844818 0.000000 25 C 2.096058 7.722291 5.704812 7.931760 0.000000 26 C 8.866463 3.040589 11.151281 1.406465 9.065499 27 C 7.928713 3.785775 9.802042 1.406135 7.695585 28 C 9.885584 4.426587 12.256480 2.431518 9.867189 29 C 9.051140 4.970837 11.038164 2.431243 8.620519 30 C 9.976758 5.237712 12.213624 2.813532 9.671280 31 C 11.193334 6.646523 13.486264 4.245917 10.733948 32 H 4.986679 4.229908 4.847638 5.704626 6.082910 33 H 3.212807 3.871121 6.152574 4.633063 3.882066 34 H 2.658149 4.642354 5.125873 6.040117 4.151326 35 H 6.441963 4.883769 5.769504 4.927684 6.570755 36 H 6.205532 5.795621 4.359811 6.424045 6.645256 37 H 7.051432 4.633137 5.967351 5.385283 7.643518 38 H 3.709966 5.718069 5.167907 5.629199 3.182078 39 H 4.733813 7.337599 3.378697 7.476990 4.359052 40 H 5.075421 8.535148 2.164661 10.006482 6.379547 41 H 5.829385 9.484966 2.145790 9.896385 5.632467 42 H 1.080850 6.991690 5.196262 8.194223 3.154959 43 H 7.673279 1.079819 9.861362 2.953570 8.536804 44 H 3.140449 8.543305 6.307218 8.497096 1.081039 45 H 9.046924 2.744149 11.396701 2.166607 9.473597 46 H 7.308793 4.047833 8.896044 2.148702 6.968512 47 H 10.748583 5.087280 13.247585 3.414328 10.790033 48 H 9.353586 5.911639 11.188431 3.414062 8.690984 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733650 4.909780 6.823699 6.145388 7.008904 34 H 7.083214 6.476360 8.293760 7.780468 8.610064 35 H 6.262556 4.725541 7.206747 5.914076 7.064965 36 H 7.717618 6.398438 8.780437 7.641866 8.755377 37 H 6.541031 5.591907 7.645920 6.848167 7.787933 38 H 6.965600 5.254137 7.809385 6.323619 7.537074 39 H 8.870162 7.072744 9.756067 8.149014 9.442420 40 H 11.179348 10.263174 12.416467 11.595522 12.615824 41 H 11.280768 9.549395 12.217307 10.632506 11.929677 42 H 9.188353 8.482219 10.289105 9.661910 10.512512 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627918 8.110056 10.316015 8.910184 9.992707 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271140 0.000000 34 H 9.969287 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730625 4.559516 1.776004 37 H 9.102763 2.483430 4.864426 4.903142 1.774367 38 H 8.700179 4.050710 2.602132 3.472969 3.491865 39 H 10.592185 4.314121 4.552823 4.598602 3.559432 40 H 13.975275 4.506070 6.160858 4.660336 6.484495 41 H 13.077557 5.801475 6.627304 6.136240 5.586592 42 H 11.776155 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722177 5.433224 5.936488 44 H 10.955833 7.016597 4.777118 5.203772 7.172626 45 H 4.590951 6.867871 5.948296 7.113297 6.724857 46 H 4.608234 5.582589 4.415851 5.965817 3.871702 47 H 2.679506 8.980833 7.715782 9.136447 8.224856 48 H 2.681522 8.061401 6.627402 8.296545 6.131081 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164185 4.713443 2.454639 0.000000 40 H 4.993425 6.183433 6.090261 4.956631 0.000000 41 H 4.535131 6.302390 4.815646 2.503486 4.302640 42 H 6.467757 7.226497 4.536982 5.388227 4.703641 43 H 6.827654 5.588287 6.718536 8.400807 9.375076 44 H 7.335235 8.394376 3.709957 4.758053 7.205006 45 H 8.026149 6.748363 7.500526 9.376275 11.218924 46 H 5.569764 4.982427 4.337212 6.054036 9.507589 47 H 9.765318 8.558174 8.841850 10.813944 13.319402 48 H 7.888277 7.263615 6.398459 8.119457 11.935397 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666843 0.000000 44 H 5.920345 4.170250 9.359242 0.000000 45 H 11.718164 9.246045 2.271328 10.118309 0.000000 46 H 8.531359 7.926989 4.798472 7.359533 4.300287 47 H 13.268184 11.104842 4.721840 11.245066 2.456556 48 H 10.575615 10.055084 6.354236 8.860008 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563840892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3555. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2392 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3555. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3187 2919. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 -0.000000327 -0.000000492 2 9 0.000000109 -0.000000854 -0.000000167 3 9 -0.000000079 -0.000000109 -0.000000139 4 8 -0.000000129 0.000000329 0.000000142 5 7 -0.000000356 -0.000000236 0.000000996 6 7 -0.000000170 0.000000254 -0.000000262 7 7 -0.000000141 -0.000000106 0.000000836 8 7 -0.000000263 -0.000000722 0.000001498 9 7 -0.000000266 0.000001157 0.000000173 10 6 -0.000000042 -0.000000173 0.000000077 11 6 0.000000097 -0.000000143 -0.000000426 12 6 -0.000000010 -0.000000488 0.000000304 13 6 -0.000000062 -0.000000052 -0.000000290 14 6 0.000000160 0.000000233 -0.000000847 15 6 0.000000375 -0.000000678 -0.000000625 16 6 0.000000283 -0.000000398 -0.000000165 17 6 0.000000009 0.000000289 0.000000210 18 6 -0.000000067 0.000000005 -0.000000397 19 6 0.000000020 -0.000000507 -0.000000097 20 6 0.000000068 0.000000332 0.000000030 21 6 -0.000000149 -0.000000670 0.000000942 22 6 0.000000230 -0.000000999 -0.000000448 23 6 0.000000108 -0.000000042 -0.000000225 24 6 0.000000136 0.000000193 -0.000000207 25 6 -0.000000327 0.000000016 0.000001419 26 6 0.000000226 -0.000000001 -0.000000325 27 6 -0.000000052 0.000000618 -0.000000269 28 6 -0.000000055 0.000000259 -0.000000225 29 6 0.000000012 0.000000825 -0.000000014 30 6 -0.000000037 0.000000697 -0.000000051 31 6 0.000000020 0.000001007 -0.000000031 32 1 0.000000238 -0.000000438 -0.000000565 33 1 -0.000000033 -0.000000385 0.000000384 34 1 0.000000013 -0.000000750 0.000000201 35 1 0.000000086 0.000000534 -0.000000646 36 1 0.000000186 0.000000306 -0.000000798 37 1 0.000000241 0.000000167 -0.000001106 38 1 -0.000000116 0.000000408 0.000000395 39 1 -0.000000107 0.000000605 0.000000175 40 1 0.000000094 -0.000000808 -0.000000203 41 1 -0.000000081 0.000000604 0.000000091 42 1 -0.000000074 -0.000000952 0.000000797 43 1 0.000000251 -0.000000846 -0.000000515 44 1 -0.000000384 0.000000194 0.000001566 45 1 0.000000123 -0.000000351 -0.000000421 46 1 -0.000000060 0.000000682 -0.000000091 47 1 0.000000034 0.000000140 -0.000000264 48 1 -0.000000142 0.000001180 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001566 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000058 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -2.50D-11 DEPred=-1.13D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-5.58619938D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.199481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801153 2.573664 2 9 0 -3.571808 -1.088435 1.762074 3 9 0 -7.055757 -1.114345 -1.388147 4 8 0 -0.881493 0.248941 -1.298832 5 7 0 -2.097695 2.061156 0.693433 6 7 0 1.545449 -1.031312 0.247030 7 7 0 -1.780920 2.763221 -0.430089 8 7 0 -3.429267 3.811260 0.714033 9 7 0 8.644191 1.043174 -1.642079 10 6 0 -1.567085 -0.226787 -0.158141 11 6 0 -0.895876 -1.588493 0.252271 12 6 0 -1.417773 0.807711 0.993751 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813847 -2.555118 -0.943458 15 6 0 0.473756 -1.417743 0.869461 16 6 0 -3.985249 -0.883652 0.479317 17 6 0 -3.549058 -0.283557 -1.777165 18 6 0 2.657254 -1.002421 1.071294 19 6 0 -5.327665 -1.107728 0.209039 20 6 0 -4.888879 -0.495664 -2.100925 21 6 0 -3.082335 2.703239 1.354403 22 6 0 2.414601 -1.387448 2.368534 23 6 0 -5.757331 -0.904310 -1.097020 24 6 0 3.950184 -0.573003 0.507601 25 6 0 -2.610168 3.797927 -0.369596 26 6 0 5.138487 -0.616790 1.258710 27 6 0 4.007943 -0.103750 -0.816665 28 6 0 6.344634 -0.202503 0.711604 29 6 0 5.210082 0.312392 -1.373802 30 6 0 6.390327 0.267280 -0.612927 31 6 0 7.633469 0.695271 -1.181393 32 1 0 -1.542248 -2.027671 1.017396 33 1 0 -0.355613 1.018406 1.134292 34 1 0 -1.835896 0.425651 1.924258 35 1 0 -0.157224 -2.147935 -1.712960 36 1 0 -1.803882 -2.721144 -1.375112 37 1 0 -0.415029 -3.519415 -0.617078 38 1 0 -1.049490 1.210158 -1.366280 39 1 0 -2.849503 0.027236 -2.543516 40 1 0 -6.008122 -1.427819 0.988358 41 1 0 -5.258938 -0.349804 -3.109119 42 1 0 -3.501921 2.336897 2.280674 43 1 0 3.102667 -1.446923 3.198616 44 1 0 -2.616097 4.564912 -1.131400 45 1 0 5.127370 -0.983319 2.279623 46 1 0 3.094394 -0.070022 -1.398063 47 1 0 7.254709 -0.241894 1.300142 48 1 0 5.242811 0.673993 -2.395834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676223 4.289000 6.323612 0.000000 5 N 5.154886 3.637984 6.244931 2.955061 0.000000 6 N 2.575969 5.337129 8.755653 3.149411 4.799493 7 N 6.022557 4.779970 6.616442 2.808075 1.362184 8 N 7.241513 5.012556 6.467780 4.820051 2.199176 9 N 9.388879 12.859341 15.849534 9.564898 11.039882 10 C 3.913955 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112905 6.392177 2.404639 3.867677 12 C 3.742960 2.970784 6.415185 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947910 14 C 3.923029 4.132483 6.421450 2.827298 5.063365 15 C 1.768805 4.155935 7.866538 3.052217 4.329674 16 C 5.260096 1.363208 3.601203 3.752050 3.504369 17 C 6.303253 3.629678 3.624705 2.761931 3.702430 18 C 2.554503 6.267837 10.020178 4.439159 5.669023 19 C 6.559978 2.344210 2.353157 4.886990 4.550733 20 C 7.441397 4.124174 2.363510 4.154147 4.704941 21 C 6.039657 3.844811 6.154967 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195341 5.921118 23 C 7.526503 3.603448 1.347137 5.014431 5.039112 24 C 4.000754 7.643280 11.181129 5.223399 6.599255 25 C 7.163514 5.417131 6.703069 4.055502 2.099770 26 C 4.730119 8.737566 12.488114 6.597777 7.736488 27 C 4.997736 8.066730 11.124449 4.925795 6.651768 28 C 6.107512 10.011203 13.594517 7.514158 8.740560 29 C 6.318624 9.429614 12.348546 6.092366 7.793281 30 C 6.798877 10.330670 13.539093 7.304120 8.773317 31 C 8.227313 11.721938 14.801717 8.527460 10.003807 32 H 2.781432 2.357080 6.084372 3.314283 4.139080 33 H 3.353845 3.895741 7.470158 2.605516 2.077626 34 H 3.475203 2.309146 6.371073 3.366068 2.063575 35 H 4.395668 4.985759 6.983092 2.537929 5.222318 36 H 4.792828 3.953889 5.492192 3.110952 5.218773 37 H 3.807226 4.640613 7.104800 3.857835 5.974243 38 H 5.275996 4.629494 6.440422 0.978115 2.462792 39 H 6.519094 4.506057 4.508953 2.339114 3.896137 40 H 6.953444 2.578651 2.616024 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774690 5.501417 42 H 5.941736 3.465073 6.164501 4.902965 2.137105 43 H 2.458085 6.836723 11.150901 6.243118 6.754726 44 H 8.099237 6.422298 7.213215 4.654513 3.141266 45 H 4.460954 8.715194 12.723926 7.101425 7.999149 46 H 4.925316 7.447273 10.203738 3.989894 5.989495 47 H 6.807331 10.869383 14.586895 8.555312 9.650885 48 H 7.140770 9.904134 12.468696 6.236280 8.083985 6 7 8 9 10 6 N 0.000000 7 N 5.091336 0.000000 8 N 6.958189 2.263725 0.000000 9 N 7.633109 10.635338 12.608804 0.000000 10 C 3.240261 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566551 2.446062 3.625694 10.404141 1.555421 13 C 4.692806 3.474082 4.457982 11.854984 1.542536 14 C 3.050496 5.429872 7.079440 10.143483 2.570062 15 C 1.298182 4.924719 6.526884 8.894939 2.576699 16 C 5.537543 4.357266 4.733541 12.950510 2.585603 17 C 5.532677 3.771443 4.794574 12.265960 2.559820 18 C 1.384325 6.010957 7.768198 6.884059 4.467455 19 C 6.873644 5.288869 5.296733 14.257131 3.879799 20 C 6.870255 4.803273 5.348275 13.628006 3.857593 21 C 6.048929 2.209455 1.325951 12.216633 3.628888 22 C 2.320137 6.531672 7.994669 7.797482 4.856443 23 C 7.426521 5.450452 5.562050 14.542820 4.347263 24 C 2.461847 6.697403 8.586074 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656263 4.163058 26 C 3.755694 7.883826 9.659747 4.843554 6.864711 27 C 2.838255 6.471468 8.542976 4.846807 5.615134 28 C 4.892333 8.724885 10.565957 3.518451 7.959418 29 C 4.226365 7.468016 9.551936 3.521239 6.906412 30 C 5.089078 8.545902 10.523547 2.596356 7.985696 31 C 6.487331 9.668071 11.648440 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933021 2.742839 4.174207 9.418350 2.165306 34 H 4.045903 3.318163 3.932661 11.087484 2.198709 35 H 2.826218 5.329316 7.218627 9.362324 2.845344 36 H 4.087162 5.565236 7.048312 11.108716 2.785482 37 H 3.283415 6.432118 8.037182 10.194965 3.518417 38 H 3.789547 1.955364 4.093503 9.699041 1.947386 39 H 5.312558 3.618571 5.026588 11.573665 2.720135 40 H 7.600212 6.119318 5.845828 15.090238 4.741281 41 H 7.617603 5.381889 5.939582 14.049540 4.727915 42 H 6.399725 3.239110 2.152531 12.829253 4.032850 43 H 3.362963 7.398800 8.745731 7.767972 5.879042 44 H 7.108886 2.106050 2.152872 11.809213 5.000804 45 H 4.118725 8.312856 9.932527 5.643974 7.164549 46 H 2.455531 5.721269 7.879305 5.665598 4.826112 47 H 5.858999 9.678172 11.441981 3.498389 8.941524 48 H 4.854202 7.586951 9.732351 3.503402 7.224497 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459645 5.944432 4.303328 2.231790 19 C 4.458000 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829532 2.447149 4.710305 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464746 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091409 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563962 7.076570 5.360069 3.595841 25 C 5.686742 3.495985 4.290462 6.627010 6.184583 26 C 6.194405 6.714458 8.378520 6.636033 4.748974 27 C 5.233978 5.791957 7.081821 5.410632 4.130384 28 C 7.386267 7.832950 9.479922 7.714783 5.997410 29 C 6.598499 7.055431 8.351332 6.685471 5.518910 30 C 7.568436 7.989988 9.476288 7.744373 6.327922 31 C 8.945428 9.309612 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639253 2.157248 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587046 34 H 2.781358 1.089330 2.839846 4.260677 3.137704 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895029 2.132919 3.656861 4.977994 40 H 5.167466 5.105774 3.433306 5.655370 6.482976 41 H 5.645317 5.738286 3.432395 5.414087 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647552 43 H 4.968836 5.511731 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093919 7.346990 7.024443 45 H 6.384033 6.906530 8.651695 6.939515 4.881946 46 H 4.577292 5.181779 6.231816 4.653677 3.718300 47 H 8.327268 8.741138 10.466004 8.688287 6.895609 48 H 7.057959 7.474660 8.593902 7.015672 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800897 4.352643 6.837759 4.569118 5.043399 22 C 6.691862 7.346470 1.374757 8.042657 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844907 1.474388 9.298040 9.216259 25 C 4.952644 4.418289 7.270848 5.637824 5.159937 26 C 9.160852 9.208747 2.518006 10.530107 10.575911 27 C 8.135043 7.619918 2.489249 9.445296 8.997576 28 C 10.354921 10.202239 3.790253 11.718130 11.583958 29 C 9.456144 8.788651 3.771493 10.750174 10.157297 30 C 10.496200 10.022488 4.287725 11.826987 11.402488 31 C 11.842531 11.241083 5.720094 13.159601 12.612417 32 H 2.750738 3.857304 4.323177 3.978582 4.823993 33 H 4.149828 4.513289 3.628371 5.486150 5.771441 34 H 2.902042 4.139859 4.791172 4.181588 5.135331 35 H 4.588928 3.870991 4.121354 5.613339 5.026836 36 H 3.402006 3.024751 5.370348 4.186848 3.872567 37 H 4.571192 4.651744 4.315643 5.534682 5.600019 38 H 4.050796 2.940723 4.957542 5.114392 4.265025 39 H 3.355168 1.083172 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721617 4.830638 7.109787 4.414800 5.398654 43 H 7.612517 8.387924 2.218439 8.951152 9.636122 44 H 5.844300 4.979466 7.978427 6.428704 5.631603 45 H 9.289287 9.603520 2.749891 10.658825 10.943137 46 H 7.369388 6.657685 2.675478 8.636590 8.025449 47 H 11.288146 11.233563 4.665551 12.659238 12.613421 48 H 9.790293 8.865474 4.638583 11.031540 10.203246 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116590 8.889542 0.000000 24 C 7.804304 2.546450 9.844817 0.000000 25 C 2.096058 7.722290 5.704807 7.931754 0.000000 26 C 8.866435 3.040588 11.151277 1.406466 9.065470 27 C 7.928731 3.785777 9.802045 1.406135 7.695605 28 C 9.885559 4.426587 12.256477 2.431518 9.867163 29 C 9.051156 4.970839 11.038166 2.431243 8.620538 30 C 9.976754 5.237713 12.213623 2.813532 9.671276 31 C 11.193331 6.646524 13.486264 4.245917 10.733945 32 H 4.986678 4.229907 4.847641 5.704626 6.082910 33 H 3.212807 3.871120 6.152573 4.633056 3.882065 34 H 2.658148 4.642352 5.125873 6.040111 4.151326 35 H 6.441963 4.883770 5.769505 4.927687 6.570756 36 H 6.205532 5.795621 4.359815 6.424048 6.645257 37 H 7.051432 4.633137 5.967354 5.385288 7.643519 38 H 3.709968 5.718069 5.167905 5.629195 3.182081 39 H 4.733812 7.337598 3.378697 7.476987 4.359050 40 H 5.075417 8.535149 2.164662 10.006482 6.379542 41 H 5.829383 9.484966 2.145790 9.896384 5.632463 42 H 1.080850 6.991687 5.196260 8.194215 3.154959 43 H 7.673280 1.079819 9.861364 2.953571 8.536807 44 H 3.140449 8.543304 6.307213 8.497090 1.081040 45 H 9.046878 2.744147 11.396696 2.166607 9.473551 46 H 7.308832 4.047836 8.896049 2.148702 6.968557 47 H 10.748546 5.087278 13.247580 3.414328 10.789994 48 H 9.353619 5.911642 11.188436 3.414062 8.691023 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733627 4.909795 6.823679 6.145400 7.008900 34 H 7.083195 6.476370 8.293743 7.780477 8.610060 35 H 6.262570 4.725532 7.206759 5.914068 7.064968 36 H 7.717629 6.398431 8.780446 7.641860 8.755379 37 H 6.541051 5.591894 7.645936 6.848156 7.787936 38 H 6.965584 5.254147 7.809371 6.323629 7.537071 39 H 8.870156 7.072746 9.756062 8.149015 9.442418 40 H 11.179344 10.263178 12.416464 11.595526 12.615824 41 H 11.280765 9.549396 12.217303 10.632507 11.929675 42 H 9.188325 8.482235 10.289080 9.661925 10.512507 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627888 8.110078 10.315988 8.910205 9.992704 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969284 2.631999 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483430 4.864427 4.903142 1.774367 38 H 8.700176 4.050711 2.602132 3.472970 3.491864 39 H 10.592183 4.314122 4.552820 4.598601 3.559432 40 H 13.975276 4.506073 6.160858 4.660336 6.484497 41 H 13.077556 5.801478 6.627302 6.136239 5.586593 42 H 11.776152 4.948297 3.598869 2.560377 6.873851 43 H 6.655948 5.164323 4.722180 5.433224 5.936488 44 H 10.955830 7.016597 4.777118 5.203772 7.172628 45 H 4.590951 6.867874 5.948259 7.113266 6.724878 46 H 4.608234 5.582587 4.415885 5.965841 3.871679 47 H 2.679506 8.980835 7.715754 9.136423 8.224872 48 H 2.681522 8.061399 6.627425 8.296563 6.131066 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164187 4.713445 2.454636 0.000000 40 H 4.993427 6.183437 6.090260 4.956631 0.000000 41 H 4.535135 6.302394 4.815643 2.503486 4.302640 42 H 6.467757 7.226497 4.536984 5.388227 4.703638 43 H 6.827653 5.588285 6.718538 8.400806 9.375078 44 H 7.335237 8.394378 3.709960 4.758052 7.205001 45 H 8.026168 6.748396 7.500503 9.376267 11.218918 46 H 5.569746 4.982398 4.337239 6.054042 9.507597 47 H 9.765333 8.558198 8.841831 10.813937 13.319396 48 H 7.888264 7.263594 6.398477 8.119461 11.935404 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920339 4.170250 9.359245 0.000000 45 H 11.718160 9.245999 2.271321 10.118262 0.000000 46 H 8.531362 7.927025 4.798476 7.359581 4.300288 47 H 13.268179 11.104804 4.721837 11.245025 2.456555 48 H 10.575617 10.055114 6.354240 8.860050 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566573360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1644 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2352 1738. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000336 -0.000001289 -0.000000677 2 9 0.000000146 -0.000000848 -0.000000271 3 9 0.000000147 -0.000000074 -0.000000103 4 8 0.000000002 0.000000372 0.000000138 5 7 0.000000055 -0.000000536 0.000000551 6 7 0.000000321 -0.000000218 -0.000000448 7 7 -0.000000318 0.000000115 0.000001129 8 7 -0.000000289 -0.000000285 0.000001266 9 7 -0.000000012 0.000001242 0.000000055 10 6 0.000000046 0.000000032 -0.000000065 11 6 0.000000153 -0.000000163 -0.000000496 12 6 -0.000000067 -0.000000380 0.000000367 13 6 0.000000089 -0.000000105 0.000000223 14 6 0.000000166 0.000000258 -0.000000706 15 6 -0.000000113 0.000000239 -0.000000259 16 6 -0.000000126 -0.000000533 -0.000000101 17 6 -0.000000086 0.000000323 -0.000000118 18 6 0.000000260 -0.000000305 -0.000000374 19 6 0.000000148 -0.000000453 -0.000000239 20 6 -0.000000131 0.000000285 0.000000003 21 6 -0.000000203 -0.000000690 0.000001069 22 6 0.000000102 -0.000000145 -0.000000516 23 6 -0.000000046 -0.000000129 0.000000038 24 6 -0.000000020 0.000000076 -0.000000338 25 6 -0.000000300 -0.000000175 0.000001278 26 6 -0.000000061 -0.000000027 -0.000000322 27 6 0.000000001 0.000000531 0.000000016 28 6 0.000000110 0.000000253 -0.000000231 29 6 -0.000000145 0.000000874 -0.000000028 30 6 -0.000000050 0.000000685 -0.000000094 31 6 -0.000000219 0.000000935 0.000000093 32 1 0.000000121 -0.000000467 -0.000000606 33 1 -0.000000070 -0.000000410 0.000000366 34 1 0.000000023 -0.000000790 0.000000248 35 1 0.000000127 0.000000557 -0.000000682 36 1 0.000000137 0.000000313 -0.000000806 37 1 0.000000248 0.000000172 -0.000001105 38 1 -0.000000171 0.000000321 0.000000528 39 1 -0.000000066 0.000000614 0.000000078 40 1 0.000000169 -0.000000764 -0.000000304 41 1 -0.000000067 0.000000613 0.000000060 42 1 -0.000000160 -0.000001075 0.000000996 43 1 0.000000153 -0.000000763 -0.000000546 44 1 -0.000000401 0.000000141 0.000001632 45 1 0.000000149 -0.000000348 -0.000000466 46 1 -0.000000029 0.000000704 -0.000000077 47 1 0.000000064 0.000000127 -0.000000267 48 1 -0.000000122 0.000001188 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001632 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000059 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 1.64D-11 DEPred=-1.20D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.35449588D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 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-3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.281736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801150 2.573668 2 9 0 -3.571808 -1.088432 1.762076 3 9 0 -7.055756 -1.114359 -1.388145 4 8 0 -0.881493 0.248942 -1.298831 5 7 0 -2.097697 2.061160 0.693427 6 7 0 1.545451 -1.031313 0.247032 7 7 0 -1.780922 2.763223 -0.430097 8 7 0 -3.429271 3.811264 0.714020 9 7 0 8.644192 1.043174 -1.642078 10 6 0 -1.567085 -0.226784 -0.158140 11 6 0 -0.895875 -1.588489 0.252275 12 6 0 -1.417775 0.807717 0.993750 13 6 0 -3.056457 -0.467854 -0.479198 14 6 0 -0.813845 -2.555116 -0.943452 15 6 0 0.473757 -1.417737 0.869466 16 6 0 -3.985248 -0.883653 0.479319 17 6 0 -3.549059 -0.283563 -1.777165 18 6 0 2.657255 -1.002421 1.071296 19 6 0 -5.327664 -1.107733 0.209041 20 6 0 -4.888879 -0.495674 -2.100924 21 6 0 -3.082339 2.703245 1.354394 22 6 0 2.414601 -1.387437 2.368538 23 6 0 -5.757330 -0.904320 -1.097019 24 6 0 3.950185 -0.573005 0.507602 25 6 0 -2.610170 3.797928 -0.369608 26 6 0 5.138495 -0.616827 1.258699 27 6 0 4.007938 -0.103719 -0.816652 28 6 0 6.344642 -0.202540 0.711592 29 6 0 5.210076 0.312424 -1.373789 30 6 0 6.390329 0.267279 -0.612926 31 6 0 7.633470 0.695270 -1.181393 32 1 0 -1.542248 -2.027666 1.017400 33 1 0 -0.355616 1.018412 1.134291 34 1 0 -1.835899 0.425659 1.924257 35 1 0 -0.157221 -2.147934 -1.712954 36 1 0 -1.803879 -2.721143 -1.375106 37 1 0 -0.415026 -3.519412 -0.617070 38 1 0 -1.049492 1.210159 -1.366281 39 1 0 -2.849504 0.027229 -2.543517 40 1 0 -6.008120 -1.427823 0.988360 41 1 0 -5.258938 -0.349818 -3.109119 42 1 0 -3.501926 2.336904 2.280665 43 1 0 3.102666 -1.446904 3.198622 44 1 0 -2.616099 4.564911 -1.131414 45 1 0 5.127383 -0.983386 2.279601 46 1 0 3.094384 -0.069966 -1.398041 47 1 0 7.254722 -0.241958 1.300121 48 1 0 5.242801 0.674051 -2.395812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697069 0.000000 4 O 4.676225 4.288999 6.323613 0.000000 5 N 5.154893 3.637986 6.244934 2.955060 0.000000 6 N 2.575969 5.337130 8.755653 3.149413 4.799499 7 N 6.022563 4.779972 6.616447 2.808074 1.362184 8 N 7.241521 5.012560 6.467785 4.820050 2.199176 9 N 9.388878 12.859341 15.849535 9.564899 11.039885 10 C 3.913959 2.906644 5.694401 1.413339 2.498280 11 C 2.854686 3.112904 6.392175 2.404639 3.867677 12 C 3.742966 2.970784 6.415186 2.419867 1.457261 13 C 5.059764 2.382019 4.151933 2.432296 2.947911 14 C 3.923027 4.132482 6.421447 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504371 17 C 6.303255 3.629678 3.624705 2.761933 3.702432 18 C 2.554503 6.267838 10.020178 4.439161 5.669028 19 C 6.559979 2.344210 2.353157 4.886991 4.550736 20 C 7.441399 4.124174 2.363510 4.154149 4.704944 21 C 6.039665 3.844814 6.154970 4.231658 1.348581 22 C 1.725638 6.024474 10.191903 5.195341 5.921119 23 C 7.526504 3.603447 1.347137 5.014433 5.039115 24 C 4.000753 7.643281 11.181130 5.223401 6.599261 25 C 7.163521 5.417133 6.703074 4.055500 2.099770 26 C 4.730118 8.737572 12.488117 6.597785 7.736512 27 C 4.997735 8.066724 11.124447 4.925790 6.651754 28 C 6.107512 10.011208 13.594520 7.514164 8.740581 29 C 6.318623 9.429609 12.348544 6.092361 7.793267 30 C 6.798876 10.330670 13.539094 7.304121 8.773320 31 C 8.227312 11.721938 14.801718 8.527461 10.003810 32 H 2.781434 2.357078 6.084368 3.314283 4.139080 33 H 3.353851 3.895741 7.470159 2.605516 2.077627 34 H 3.475211 2.309145 6.371073 3.366068 2.063576 35 H 4.395666 4.985758 6.983091 2.537930 5.222317 36 H 4.792826 3.953888 5.492188 3.110952 5.218772 37 H 3.807221 4.640611 7.104796 3.857835 5.974242 38 H 5.275999 4.629493 6.440424 0.978115 2.462790 39 H 6.519097 4.506057 4.508953 2.339117 3.896138 40 H 6.953443 2.578651 2.616023 5.858762 5.248943 41 H 8.398246 5.207735 2.602850 4.774692 5.501419 42 H 5.941745 3.465075 6.164503 4.902963 2.137105 43 H 2.458085 6.836722 11.150899 6.243116 6.754724 44 H 8.099244 6.422301 7.213222 4.654511 3.141266 45 H 4.460954 8.715204 12.723929 7.101436 7.999187 46 H 4.925314 7.447263 10.203734 3.989880 5.989461 47 H 6.807331 10.869391 14.586899 8.555321 9.650916 48 H 7.140769 9.904126 12.468693 6.236270 8.083958 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958196 2.263724 0.000000 9 N 7.633109 10.635340 12.608807 0.000000 10 C 3.240265 3.009955 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566557 2.446062 3.625695 10.404144 1.555421 13 C 4.692808 3.474084 4.457983 11.854985 1.542537 14 C 3.050493 5.429871 7.079439 10.143481 2.570061 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537544 4.357269 4.733544 12.950511 2.585603 17 C 5.532679 3.771446 4.794576 12.265962 2.559821 18 C 1.384324 6.010962 7.768205 6.884059 4.467458 19 C 6.873645 5.288873 5.296738 14.257131 3.879800 20 C 6.870256 4.803278 5.348279 13.628008 3.857593 21 C 6.048935 2.209455 1.325951 12.216636 3.628888 22 C 2.320137 6.531672 7.994671 7.797481 4.856443 23 C 7.426521 5.450457 5.562055 14.542821 4.347264 24 C 2.461847 6.697409 8.586082 5.409885 5.568066 25 C 6.400860 1.327376 1.358438 11.656265 4.163058 26 C 3.755693 7.883850 9.659776 4.843555 6.864719 27 C 2.838256 6.471451 8.542958 4.846807 5.615129 28 C 4.892332 8.724906 10.565984 3.518451 7.959425 29 C 4.226366 7.468000 9.551919 3.521239 6.906408 30 C 5.089077 8.545905 10.523552 2.596356 7.985697 31 C 6.487330 9.668073 11.648444 1.163970 9.303088 32 H 3.334678 5.010472 6.143778 10.966606 2.150741 33 H 2.933029 2.742840 4.174207 9.418353 2.165306 34 H 4.045909 3.318163 3.932662 11.087487 2.198709 35 H 2.826214 5.329315 7.218626 9.362322 2.845344 36 H 4.087160 5.565235 7.048311 11.108715 2.785481 37 H 3.283410 6.432118 8.037182 10.194963 3.518417 38 H 3.789552 1.955362 4.093501 9.699044 1.947385 39 H 5.312561 3.618574 5.026589 11.573667 2.720136 40 H 7.600212 6.119322 5.845833 15.090238 4.741281 41 H 7.617604 5.381894 5.939586 14.049543 4.727916 42 H 6.399732 3.239110 2.152532 12.829256 4.032850 43 H 3.362962 7.398797 8.745729 7.767971 5.879041 44 H 7.108891 2.106050 2.152872 11.809215 5.000803 45 H 4.118722 8.312894 9.932575 5.643975 7.164561 46 H 2.455534 5.721230 7.879265 5.665598 4.826100 47 H 5.858997 9.678203 11.442020 3.498389 8.941534 48 H 4.854203 7.586920 9.732317 3.503402 7.224488 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856925 4.507791 17 C 3.586202 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459651 5.944434 4.303325 2.231790 19 C 4.457998 4.424019 2.457947 4.878291 5.847114 20 C 4.761919 4.829534 2.447150 4.710302 6.199297 21 C 4.941080 2.548306 3.663141 6.170618 5.464748 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091407 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563968 7.076571 5.360066 3.595841 25 C 5.686742 3.495985 4.290463 6.627009 6.184583 26 C 6.194403 6.714477 8.378526 6.636021 4.748972 27 C 5.233978 5.791946 7.081818 5.410639 4.130384 28 C 7.386265 7.832966 9.479928 7.714773 5.997410 29 C 6.598500 7.055422 8.351329 6.685477 5.518910 30 C 7.568435 7.989992 9.476289 7.744370 6.327921 31 C 8.945428 9.309615 10.775920 9.054211 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422258 2.762344 3.796262 3.771562 39 H 3.774078 3.895031 2.132920 3.656859 4.977995 40 H 5.167464 5.105774 3.433306 5.655368 6.482975 41 H 5.645316 5.738288 3.432396 5.414084 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647554 43 H 4.968837 5.511730 7.240144 5.807234 3.512404 44 H 6.537438 4.479823 5.093920 7.346988 7.024443 45 H 6.384030 6.906559 8.651704 6.939495 4.881944 46 H 4.577294 5.181753 6.231807 4.653694 3.718301 47 H 8.327266 8.741161 10.466012 8.688273 6.895608 48 H 7.057960 7.474642 8.593895 7.015684 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866500 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800900 4.352644 6.837766 4.569121 5.043401 22 C 6.691862 7.346470 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474387 9.298041 9.216260 25 C 4.952647 4.418291 7.270854 5.637829 5.159941 26 C 9.160858 9.208752 2.518006 10.530111 10.575915 27 C 8.135039 7.619917 2.489249 9.445293 8.997574 28 C 10.354926 10.202244 3.790253 11.718134 11.583962 29 C 9.456141 8.788649 3.771492 10.750171 10.157296 30 C 10.496201 10.022490 4.287724 11.826988 11.402489 31 C 11.842532 11.241085 5.720094 13.159601 12.612419 32 H 2.750736 3.857302 4.323177 3.978579 4.823990 33 H 4.149828 4.513291 3.628378 5.486150 5.771443 34 H 2.902042 4.139860 4.791178 4.181588 5.135331 35 H 4.588928 3.870990 4.121351 5.613338 5.026835 36 H 3.402004 3.024748 5.370346 4.186845 3.872564 37 H 4.571190 4.651742 4.315639 5.534679 5.600016 38 H 4.050796 2.940725 4.957546 5.114393 4.265028 39 H 3.355168 1.083173 6.667192 3.873757 2.151364 40 H 2.155749 3.873558 8.676207 1.082967 3.415447 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830638 7.109794 4.414802 5.398655 43 H 7.612515 8.387924 2.218439 8.951150 9.636121 44 H 5.844303 4.979469 7.978432 6.428709 5.631608 45 H 9.289295 9.603528 2.749890 10.658831 10.943143 46 H 7.369379 6.657679 2.675477 8.636583 8.025445 47 H 11.288154 11.233570 4.665551 12.659244 12.613427 48 H 9.790287 8.865469 4.638582 11.031534 10.203243 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116593 8.889541 0.000000 24 C 7.804312 2.546449 9.844818 0.000000 25 C 2.096058 7.722291 5.704812 7.931761 0.000000 26 C 8.866462 3.040589 11.151281 1.406465 9.065498 27 C 7.928715 3.785775 9.802042 1.406135 7.695587 28 C 9.885583 4.426587 12.256480 2.431518 9.867188 29 C 9.051142 4.970837 11.038165 2.431243 8.620521 30 C 9.976759 5.237712 12.213624 2.813532 9.671281 31 C 11.193335 6.646523 13.486265 4.245917 10.733948 32 H 4.986679 4.229908 4.847638 5.704626 6.082910 33 H 3.212807 3.871121 6.152574 4.633063 3.882066 34 H 2.658149 4.642354 5.125873 6.040117 4.151326 35 H 6.441963 4.883769 5.769504 4.927683 6.570755 36 H 6.205531 5.795621 4.359811 6.424045 6.645255 37 H 7.051432 4.633137 5.967351 5.385283 7.643518 38 H 3.709966 5.718069 5.167907 5.629199 3.182078 39 H 4.733813 7.337599 3.378697 7.476990 4.359052 40 H 5.075421 8.535148 2.164661 10.006483 6.379547 41 H 5.829385 9.484966 2.145790 9.896385 5.632467 42 H 1.080850 6.991690 5.196262 8.194223 3.154959 43 H 7.673279 1.079819 9.861362 2.953570 8.536804 44 H 3.140449 8.543305 6.307218 8.497097 1.081039 45 H 9.046922 2.744149 11.396701 2.166607 9.473595 46 H 7.308796 4.047833 8.896044 2.148702 6.968516 47 H 10.748581 5.087279 13.247585 3.414328 10.790031 48 H 9.353589 5.911640 11.188432 3.414062 8.690988 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733649 4.909782 6.823698 6.145390 7.008904 34 H 7.083213 6.476361 8.293759 7.780469 8.610064 35 H 6.262557 4.725540 7.206748 5.914075 7.064965 36 H 7.717618 6.398437 8.780437 7.641865 8.755377 37 H 6.541032 5.591905 7.645920 6.848166 7.787933 38 H 6.965599 5.254138 7.809385 6.323621 7.537075 39 H 8.870162 7.072745 9.756067 8.149014 9.442421 40 H 11.179348 10.263174 12.416467 11.595523 12.615824 41 H 11.280768 9.549396 12.217307 10.632507 11.929677 42 H 9.188352 8.482221 10.289104 9.661912 10.512513 43 H 2.932052 4.329675 4.271319 5.333231 5.317429 44 H 9.627916 8.110059 10.316014 8.910186 9.992708 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271140 0.000000 34 H 9.969287 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038573 2.504685 4.730625 4.559516 1.776004 37 H 9.102763 2.483430 4.864426 4.903143 1.774367 38 H 8.700179 4.050710 2.602131 3.472969 3.491865 39 H 10.592186 4.314121 4.552823 4.598602 3.559432 40 H 13.975275 4.506070 6.160858 4.660336 6.484495 41 H 13.077558 5.801475 6.627304 6.136240 5.586592 42 H 11.776156 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722177 5.433224 5.936488 44 H 10.955833 7.016597 4.777118 5.203772 7.172626 45 H 4.590951 6.867871 5.948294 7.113295 6.724858 46 H 4.608234 5.582589 4.415854 5.965819 3.871700 47 H 2.679506 8.980834 7.715781 9.136446 8.224857 48 H 2.681522 8.061401 6.627404 8.296547 6.131080 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164184 4.713443 2.454639 0.000000 40 H 4.993425 6.183434 6.090261 4.956631 0.000000 41 H 4.535131 6.302390 4.815646 2.503486 4.302640 42 H 6.467757 7.226497 4.536982 5.388227 4.703641 43 H 6.827654 5.588287 6.718536 8.400807 9.375076 44 H 7.335235 8.394376 3.709958 4.758054 7.205006 45 H 8.026150 6.748365 7.500525 9.376275 11.218924 46 H 5.569762 4.982425 4.337215 6.054037 9.507590 47 H 9.765319 8.558175 8.841850 10.813944 13.319401 48 H 7.888276 7.263613 6.398461 8.119458 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666843 0.000000 44 H 5.920345 4.170250 9.359242 0.000000 45 H 11.718164 9.246042 2.271327 10.118307 0.000000 46 H 8.531359 7.926992 4.798472 7.359537 4.300287 47 H 13.268184 11.104840 4.721840 11.245064 2.456556 48 H 10.575615 10.055087 6.354236 8.860011 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563405584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2797 2545. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2509 995. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000058 -0.000000215 -0.000000491 2 9 0.000000111 -0.000000850 -0.000000199 3 9 -0.000000052 -0.000000102 -0.000000139 4 8 -0.000000135 0.000000348 0.000000132 5 7 -0.000000245 -0.000000313 0.000000923 6 7 -0.000000124 0.000000329 -0.000000255 7 7 -0.000000193 -0.000000089 0.000000878 8 7 -0.000000253 -0.000000629 0.000001383 9 7 -0.000000179 0.000001188 0.000000133 10 6 -0.000000003 -0.000000160 0.000000080 11 6 0.000000104 -0.000000152 -0.000000421 12 6 -0.000000033 -0.000000480 0.000000304 13 6 -0.000000043 -0.000000068 -0.000000212 14 6 0.000000159 0.000000227 -0.000000838 15 6 0.000000287 -0.000000820 -0.000000609 16 6 0.000000204 -0.000000417 -0.000000140 17 6 0.000000014 0.000000299 0.000000166 18 6 0.000000014 0.000000038 -0.000000341 19 6 0.000000063 -0.000000493 -0.000000120 20 6 0.000000033 0.000000331 0.000000010 21 6 -0.000000160 -0.000000674 0.000000963 22 6 0.000000246 -0.000001066 -0.000000521 23 6 0.000000081 -0.000000062 -0.000000157 24 6 0.000000063 0.000000209 -0.000000254 25 6 -0.000000344 0.000000005 0.000001464 26 6 0.000000252 0.000000003 -0.000000335 27 6 0.000000024 0.000000639 -0.000000274 28 6 -0.000000004 0.000000326 -0.000000378 29 6 0.000000116 0.000000809 0.000000071 30 6 -0.000000003 0.000000717 -0.000000091 31 6 -0.000000283 0.000000901 0.000000111 32 1 0.000000240 -0.000000431 -0.000000565 33 1 -0.000000033 -0.000000389 0.000000383 34 1 0.000000009 -0.000000754 0.000000212 35 1 0.000000089 0.000000536 -0.000000653 36 1 0.000000180 0.000000303 -0.000000802 37 1 0.000000240 0.000000171 -0.000001108 38 1 -0.000000111 0.000000407 0.000000383 39 1 -0.000000091 0.000000613 0.000000159 40 1 0.000000108 -0.000000801 -0.000000221 41 1 -0.000000078 0.000000608 0.000000081 42 1 -0.000000097 -0.000000973 0.000000847 43 1 0.000000253 -0.000000854 -0.000000516 44 1 -0.000000383 0.000000170 0.000001589 45 1 0.000000118 -0.000000353 -0.000000392 46 1 -0.000000058 0.000000672 -0.000000092 47 1 -0.000000005 0.000000143 -0.000000261 48 1 -0.000000155 0.000001152 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001589 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000063 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 1.55D-11 DEPred=-1.28D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-8.06083623D-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= 1.53843714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 -0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00623 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00390 0.00000 0.00000 0.00001 0.00001 -0.00388 D4 3.13391 0.00000 0.00000 0.00001 0.00001 3.13392 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 -0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99645 -0.00000 0.00000 0.00000 0.00000 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-0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.229219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801159 2.573660 2 9 0 -3.571807 -1.088440 1.762073 3 9 0 -7.055759 -1.114339 -1.388145 4 8 0 -0.881494 0.248942 -1.298832 5 7 0 -2.097693 2.061154 0.693436 6 7 0 1.545449 -1.031313 0.247028 7 7 0 -1.780918 2.763221 -0.430085 8 7 0 -3.429264 3.811259 0.714040 9 7 0 8.644190 1.043175 -1.642078 10 6 0 -1.567085 -0.226788 -0.158142 11 6 0 -0.895876 -1.588494 0.252267 12 6 0 -1.417772 0.807708 0.993752 13 6 0 -3.056457 -0.467852 -0.479200 14 6 0 -0.813847 -2.555117 -0.943464 15 6 0 0.473756 -1.417746 0.869458 16 6 0 -3.985248 -0.883653 0.479316 17 6 0 -3.549060 -0.283552 -1.777165 18 6 0 2.657253 -1.002423 1.071293 19 6 0 -5.327665 -1.107728 0.209039 20 6 0 -4.888881 -0.495657 -2.100923 21 6 0 -3.082333 2.703237 1.354408 22 6 0 2.414600 -1.387454 2.368531 23 6 0 -5.757333 -0.904306 -1.097019 24 6 0 3.950183 -0.573003 0.507601 25 6 0 -2.610164 3.797928 -0.369589 26 6 0 5.138482 -0.616765 1.258718 27 6 0 4.007947 -0.103774 -0.816673 28 6 0 6.344629 -0.202479 0.711612 29 6 0 5.210086 0.312368 -1.373810 30 6 0 6.390327 0.267281 -0.612927 31 6 0 7.633468 0.695271 -1.181393 32 1 0 -1.542248 -2.027675 1.017391 33 1 0 -0.355612 1.018402 1.134293 34 1 0 -1.835895 0.425647 1.924258 35 1 0 -0.157224 -2.147933 -1.712965 36 1 0 -1.803882 -2.721142 -1.375118 37 1 0 -0.415030 -3.519415 -0.617086 38 1 0 -1.049489 1.210159 -1.366278 39 1 0 -2.849505 0.027242 -2.543515 40 1 0 -6.008122 -1.427820 0.988358 41 1 0 -5.258941 -0.349794 -3.109117 42 1 0 -3.501918 2.336893 2.280679 43 1 0 3.102667 -1.446933 3.198613 44 1 0 -2.616093 4.564914 -1.131391 45 1 0 5.127361 -0.983273 2.279639 46 1 0 3.094401 -0.070064 -1.398078 47 1 0 7.254700 -0.241850 1.300157 48 1 0 5.242819 0.673951 -2.395848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456570 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676223 4.289000 6.323612 0.000000 5 N 5.154885 3.637985 6.244930 2.955061 0.000000 6 N 2.575968 5.337128 8.755654 3.149411 4.799491 7 N 6.022555 4.779972 6.616441 2.808075 1.362184 8 N 7.241512 5.012559 6.467779 4.820051 2.199176 9 N 9.388879 12.859340 15.849535 9.564898 11.039881 10 C 3.913955 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112904 6.392178 2.404639 3.867677 12 C 3.742959 2.970785 6.415185 2.419867 1.457260 13 C 5.059761 2.382019 4.151933 2.432295 2.947910 14 C 3.923029 4.132483 6.421452 2.827298 5.063365 15 C 1.768805 4.155934 7.866538 3.052218 4.329674 16 C 5.260094 1.363208 3.601203 3.752050 3.504369 17 C 6.303253 3.629678 3.624705 2.761931 3.702429 18 C 2.554503 6.267836 10.020178 4.439159 5.669020 19 C 6.559977 2.344210 2.353158 4.886990 4.550733 20 C 7.441397 4.124174 2.363510 4.154147 4.704940 21 C 6.039655 3.844813 6.154965 4.231659 1.348581 22 C 1.725638 6.024473 10.191904 5.195342 5.921117 23 C 7.526503 3.603447 1.347137 5.014431 5.039111 24 C 4.000754 7.643279 11.181130 5.223399 6.599252 25 C 7.163512 5.417133 6.703068 4.055501 2.099770 26 C 4.730119 8.737561 12.488113 6.597774 7.736473 27 C 4.997737 8.066733 11.124452 4.925801 6.651780 28 C 6.107512 10.011199 13.594516 7.514154 8.740547 29 C 6.318624 9.429617 12.348549 6.092371 7.793291 30 C 6.798877 10.330669 13.539094 7.304121 8.773315 31 C 8.227313 11.721937 14.801717 8.527460 10.003805 32 H 2.781432 2.357079 6.084372 3.314283 4.139080 33 H 3.353844 3.895741 7.470157 2.605517 2.077626 34 H 3.475202 2.309146 6.371071 3.366069 2.063575 35 H 4.395669 4.985759 6.983094 2.537929 5.222317 36 H 4.792828 3.953889 5.492194 3.110952 5.218773 37 H 3.807226 4.640612 7.104802 3.857834 5.974243 38 H 5.275995 4.629495 6.440423 0.978115 2.462792 39 H 6.519094 4.506057 4.508953 2.339114 3.896135 40 H 6.953442 2.578651 2.616024 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774690 5.501415 42 H 5.941735 3.465075 6.164499 4.902965 2.137105 43 H 2.458085 6.836722 11.150900 6.243119 6.754726 44 H 8.099236 6.422300 7.213215 4.654512 3.141266 45 H 4.460954 8.715186 12.723924 7.101419 7.999123 46 H 4.925316 7.447280 10.203743 3.989907 5.989521 47 H 6.807331 10.869376 14.586893 8.555306 9.650864 48 H 7.140771 9.904139 12.468700 6.236288 8.084005 6 7 8 9 10 6 N 0.000000 7 N 5.091335 0.000000 8 N 6.958188 2.263725 0.000000 9 N 7.633109 10.635336 12.608802 0.000000 10 C 3.240261 3.009955 4.531472 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566549 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474082 4.457982 11.854983 1.542536 14 C 3.050497 5.429872 7.079440 10.143483 2.570062 15 C 1.298182 4.924718 6.526884 8.894939 2.576699 16 C 5.537543 4.357267 4.733542 12.950510 2.585603 17 C 5.532678 3.771442 4.794573 12.265961 2.559820 18 C 1.384325 6.010954 7.768195 6.884059 4.467455 19 C 6.873644 5.288869 5.296734 14.257131 3.879799 20 C 6.870256 4.803272 5.348274 13.628007 3.857593 21 C 6.048927 2.209455 1.325951 12.216631 3.628888 22 C 2.320136 6.531671 7.994667 7.797483 4.856443 23 C 7.426521 5.450452 5.562050 14.542821 4.347263 24 C 2.461847 6.697400 8.586071 5.409885 5.568063 25 C 6.400852 1.327376 1.358438 11.656260 4.163059 26 C 3.755695 7.883810 9.659728 4.843554 6.864707 27 C 2.838254 6.471481 8.542990 4.846807 5.615138 28 C 4.892334 8.724870 10.565939 3.518450 7.959414 29 C 4.226365 7.468027 9.551948 3.521238 6.906416 30 C 5.089077 8.545899 10.523544 2.596356 7.985696 31 C 6.487330 9.668069 11.648437 1.163970 9.303086 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933020 2.742839 4.174206 9.418349 2.165306 34 H 4.045902 3.318163 3.932661 11.087483 2.198708 35 H 2.826219 5.329315 7.218627 9.362323 2.845344 36 H 4.087163 5.565236 7.048313 11.108716 2.785481 37 H 3.283417 6.432118 8.037182 10.194965 3.518417 38 H 3.789546 1.955363 4.093503 9.699040 1.947386 39 H 5.312559 3.618570 5.026586 11.573666 2.720135 40 H 7.600212 6.119318 5.845829 15.090237 4.741281 41 H 7.617605 5.381888 5.939580 14.049542 4.727915 42 H 6.399724 3.239110 2.152531 12.829251 4.032851 43 H 3.362963 7.398800 8.745730 7.767973 5.879042 44 H 7.108884 2.106050 2.152872 11.809210 5.000804 45 H 4.118727 8.312830 9.932495 5.643974 7.164541 46 H 2.455530 5.721298 7.879335 5.665597 4.826122 47 H 5.858999 9.678149 11.441954 3.498388 8.941518 48 H 4.854201 7.586973 9.732376 3.503401 7.224504 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541455 2.545963 0.000000 14 C 1.539760 3.927611 3.098631 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586203 3.662133 1.400478 3.651910 4.947126 18 C 3.693103 4.459643 5.944432 4.303329 2.231791 19 C 4.458000 4.424018 2.457947 4.878294 5.847115 20 C 4.761921 4.829532 2.447150 4.710307 6.199298 21 C 4.941079 2.548306 3.663140 6.170618 5.464746 22 C 3.934239 4.625562 6.236000 4.770285 2.452552 23 C 5.091409 5.112152 2.804804 5.214097 6.554168 24 C 4.957894 5.563960 7.076569 5.360070 3.595842 25 C 5.686742 3.495985 4.290463 6.627010 6.184582 26 C 6.194407 6.714447 8.378517 6.636041 4.748974 27 C 5.233977 5.791966 7.081825 5.410625 4.130384 28 C 7.386268 7.832940 9.479919 7.714789 5.997411 29 C 6.598498 7.055439 8.351335 6.685465 5.518910 30 C 7.568436 7.989987 9.476288 7.744373 6.327922 31 C 8.945428 9.309611 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639253 2.157248 2.111438 33 H 2.804597 1.091938 3.479493 4.158977 2.587046 34 H 2.781358 1.089330 2.839845 4.260677 3.137704 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729272 1.092730 3.453201 37 H 2.171507 4.724858 4.038340 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895028 2.132919 3.656862 4.977995 40 H 5.167466 5.105774 3.433306 5.655371 6.482976 41 H 5.645318 5.738286 3.432395 5.414089 7.059277 42 H 5.129774 2.887603 3.960046 6.446130 5.647552 43 H 4.968836 5.511731 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093920 7.346990 7.024442 45 H 6.384036 6.906510 8.651689 6.939528 4.881948 46 H 4.577290 5.181799 6.231824 4.653662 3.718299 47 H 8.327269 8.741122 10.465999 8.688296 6.895610 48 H 7.057957 7.474675 8.593907 7.015662 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352642 6.837757 4.569118 5.043397 22 C 6.691861 7.346470 1.374757 8.042656 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844908 1.474388 9.298040 9.216260 25 C 4.952645 4.418288 7.270846 5.637825 5.159936 26 C 9.160848 9.208745 2.518006 10.530104 10.575910 27 C 8.135046 7.619922 2.489249 9.445299 8.997579 28 C 10.354918 10.202238 3.790254 11.718127 11.583957 29 C 9.456147 8.788655 3.771493 10.750176 10.157300 30 C 10.496200 10.022488 4.287725 11.826987 11.402489 31 C 11.842531 11.241084 5.720094 13.159601 12.612418 32 H 2.750738 3.857304 4.323177 3.978582 4.823994 33 H 4.149828 4.513289 3.628369 5.486149 5.771441 34 H 2.902041 4.139858 4.791170 4.181587 5.135330 35 H 4.588929 3.870993 4.121355 5.613340 5.026839 36 H 3.402007 3.024752 5.370349 4.186849 3.872569 37 H 4.571193 4.651746 4.315645 5.534683 5.600021 38 H 4.050796 2.940723 4.957541 5.114393 4.265026 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830636 7.109785 4.414800 5.398652 43 H 7.612516 8.387924 2.218439 8.951151 9.636122 44 H 5.844301 4.979466 7.978424 6.428705 5.631602 45 H 9.289281 9.603517 2.749891 10.658820 10.943135 46 H 7.369395 6.657692 2.675478 8.636595 8.025455 47 H 11.288141 11.233560 4.665551 12.659234 12.613419 48 H 9.790298 8.865479 4.638583 11.031544 10.203251 21 22 23 24 25 21 C 0.000000 22 C 6.926649 0.000000 23 C 5.116589 8.889542 0.000000 24 C 7.804301 2.546450 9.844817 0.000000 25 C 2.096057 7.722289 5.704807 7.931750 0.000000 26 C 8.866417 3.040588 11.151276 1.406466 9.065452 27 C 7.928743 3.785778 9.802048 1.406135 7.695619 28 C 9.885544 4.426587 12.256475 2.431518 9.867146 29 C 9.051168 4.970840 11.038169 2.431243 8.620551 30 C 9.976752 5.237714 12.213623 2.813532 9.671273 31 C 11.193329 6.646524 13.486264 4.245917 10.733942 32 H 4.986679 4.229906 4.847641 5.704626 6.082911 33 H 3.212806 3.871119 6.152572 4.633054 3.882065 34 H 2.658148 4.642351 5.125872 6.040109 4.151326 35 H 6.441963 4.883771 5.769507 4.927689 6.570756 36 H 6.205533 5.795621 4.359817 6.424049 6.645257 37 H 7.051432 4.633138 5.967356 5.385290 7.643519 38 H 3.709968 5.718068 5.167906 5.629193 3.182081 39 H 4.733810 7.337599 3.378697 7.476989 4.359049 40 H 5.075418 8.535148 2.164662 10.006482 6.379543 41 H 5.829381 9.484967 2.145790 9.896385 5.632462 42 H 1.080850 6.991686 5.196259 8.194213 3.154959 43 H 7.673279 1.079819 9.861363 2.953571 8.536806 44 H 3.140449 8.543302 6.307213 8.497086 1.081039 45 H 9.046849 2.744146 11.396693 2.166607 9.473520 46 H 7.308859 4.047837 8.896055 2.148702 6.968588 47 H 10.748522 5.087278 13.247577 3.414328 10.789968 48 H 9.353640 5.911643 11.188440 3.414062 8.691048 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404971 0.000000 31 C 3.728343 3.730401 2.459782 2.460979 1.432386 32 H 6.832354 6.153849 8.101091 7.535759 8.417274 33 H 5.733613 4.909806 6.823667 6.145410 7.008898 34 H 7.083184 6.476379 8.293734 7.780484 8.610059 35 H 6.262578 4.725524 7.206765 5.914062 7.064968 36 H 7.717636 6.398425 8.780452 7.641854 8.755380 37 H 6.541063 5.591884 7.645946 6.848147 7.787937 38 H 6.965576 5.254156 7.809363 6.323636 7.537070 39 H 8.870155 7.072750 9.756061 8.149019 9.442419 40 H 11.179341 10.263180 12.416461 11.595528 12.615824 41 H 11.280765 9.549400 12.217304 10.632510 11.929677 42 H 9.188308 8.482248 10.289066 9.661936 10.512505 43 H 2.932049 4.329680 4.271318 5.333236 5.317431 44 H 9.627869 8.110093 10.315970 8.910219 9.992701 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878329 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411513 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820532 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969283 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102765 2.483430 4.864426 4.903142 1.774367 38 H 8.700175 4.050711 2.602132 3.472970 3.491864 39 H 10.592184 4.314122 4.552820 4.598600 3.559434 40 H 13.975275 4.506073 6.160857 4.660335 6.484498 41 H 13.077557 5.801479 6.627301 6.136238 5.586596 42 H 11.776150 4.948298 3.598870 2.560377 6.873852 43 H 6.655948 5.164322 4.722180 5.433224 5.936488 44 H 10.955827 7.016597 4.777117 5.203772 7.172627 45 H 4.590950 6.867877 5.948236 7.113247 6.724892 46 H 4.608234 5.582585 4.415909 5.965858 3.871662 47 H 2.679506 8.980836 7.715737 9.136409 8.224882 48 H 2.681522 8.061397 6.627441 8.296576 6.131054 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164188 4.713446 2.454636 0.000000 40 H 4.993428 6.183437 6.090261 4.956631 0.000000 41 H 4.535137 6.302396 4.815644 2.503486 4.302640 42 H 6.467758 7.226498 4.536984 5.388226 4.703639 43 H 6.827653 5.588285 6.718539 8.400807 9.375076 44 H 7.335237 8.394378 3.709960 4.758051 7.205003 45 H 8.026181 6.748417 7.500489 9.376265 11.218913 46 H 5.569733 4.982377 4.337259 6.054049 9.507602 47 H 9.765342 8.558213 8.841819 10.813934 13.319391 48 H 7.888254 7.263578 6.398491 8.119467 11.935408 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531270 7.666843 0.000000 44 H 5.920338 4.170250 9.359244 0.000000 45 H 11.718159 9.245970 2.271317 10.118231 0.000000 46 H 8.531368 7.927050 4.798479 7.359612 4.300288 47 H 13.268178 11.104781 4.721836 11.244997 2.456555 48 H 10.575622 10.055134 6.354242 8.860077 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567072926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1454 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3164 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000405 -0.000001406 -0.000000644 2 9 0.000000164 -0.000000859 -0.000000204 3 9 0.000000168 -0.000000074 -0.000000089 4 8 0.000000001 0.000000363 0.000000174 5 7 -0.000000046 -0.000000431 0.000000537 6 7 0.000000311 -0.000000263 -0.000000517 7 7 -0.000000273 0.000000087 0.000001158 8 7 -0.000000320 -0.000000363 0.000001425 9 7 -0.000000039 0.000001228 0.000000069 10 6 0.000000023 0.000000054 -0.000000119 11 6 0.000000152 -0.000000184 -0.000000525 12 6 -0.000000066 -0.000000359 0.000000390 13 6 0.000000093 -0.000000091 0.000000177 14 6 0.000000156 0.000000280 -0.000000702 15 6 -0.000000027 0.000000386 -0.000000243 16 6 -0.000000059 -0.000000509 -0.000000163 17 6 -0.000000126 0.000000305 -0.000000101 18 6 0.000000150 -0.000000380 -0.000000406 19 6 0.000000097 -0.000000465 -0.000000236 20 6 -0.000000078 0.000000284 0.000000047 21 6 -0.000000209 -0.000000713 0.000001105 22 6 0.000000077 -0.000000051 -0.000000449 23 6 -0.000000057 -0.000000110 -0.000000062 24 6 0.000000066 0.000000060 -0.000000277 25 6 -0.000000244 -0.000000197 0.000001155 26 6 -0.000000092 -0.000000041 -0.000000291 27 6 -0.000000085 0.000000509 0.000000029 28 6 0.000000073 0.000000196 -0.000000097 29 6 -0.000000236 0.000000902 -0.000000132 30 6 -0.000000004 0.000000679 -0.000000065 31 6 -0.000000053 0.000001002 0.000000012 32 1 0.000000098 -0.000000479 -0.000000604 33 1 -0.000000068 -0.000000419 0.000000366 34 1 0.000000037 -0.000000791 0.000000242 35 1 0.000000130 0.000000554 -0.000000680 36 1 0.000000139 0.000000317 -0.000000801 37 1 0.000000255 0.000000170 -0.000001100 38 1 -0.000000182 0.000000303 0.000000542 39 1 -0.000000093 0.000000603 0.000000095 40 1 0.000000147 -0.000000772 -0.000000284 41 1 -0.000000061 0.000000608 0.000000081 42 1 -0.000000128 -0.000001062 0.000000932 43 1 0.000000123 -0.000000754 -0.000000559 44 1 -0.000000403 0.000000183 0.000001595 45 1 0.000000150 -0.000000338 -0.000000522 46 1 -0.000000037 0.000000707 -0.000000076 47 1 0.000000085 0.000000126 -0.000000270 48 1 -0.000000114 0.000001206 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001595 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000066 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -7.73D-12 DEPred=-2.23D-11 R= 3.47D-01 Trust test= 3.47D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-9.28428541D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90972 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.225892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801149 2.573667 2 9 0 -3.571808 -1.088433 1.762075 3 9 0 -7.055755 -1.114360 -1.388147 4 8 0 -0.881493 0.248945 -1.298830 5 7 0 -2.097699 2.061160 0.693429 6 7 0 1.545452 -1.031313 0.247031 7 7 0 -1.780924 2.763224 -0.430093 8 7 0 -3.429274 3.811263 0.714024 9 7 0 8.644193 1.043169 -1.642080 10 6 0 -1.567086 -0.226783 -0.158140 11 6 0 -0.895875 -1.588488 0.252274 12 6 0 -1.417777 0.807717 0.993751 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813844 -2.555114 -0.943454 15 6 0 0.473757 -1.417735 0.869465 16 6 0 -3.985248 -0.883654 0.479318 17 6 0 -3.549058 -0.283561 -1.777166 18 6 0 2.657255 -1.002420 1.071296 19 6 0 -5.327664 -1.107734 0.209039 20 6 0 -4.888879 -0.495673 -2.100925 21 6 0 -3.082341 2.703244 1.354397 22 6 0 2.414600 -1.387435 2.368538 23 6 0 -5.757330 -0.904321 -1.097021 24 6 0 3.950186 -0.573006 0.507602 25 6 0 -2.610173 3.797929 -0.369604 26 6 0 5.138494 -0.616821 1.258700 27 6 0 4.007940 -0.103727 -0.816655 28 6 0 6.344642 -0.202536 0.711594 29 6 0 5.210079 0.312415 -1.373792 30 6 0 6.390330 0.267276 -0.612927 31 6 0 7.633471 0.695265 -1.181394 32 1 0 -1.542248 -2.027666 1.017399 33 1 0 -0.355617 1.018413 1.134293 34 1 0 -1.835900 0.425658 1.924258 35 1 0 -0.157221 -2.147932 -1.712955 36 1 0 -1.803878 -2.721141 -1.375108 37 1 0 -0.415025 -3.519410 -0.617072 38 1 0 -1.049493 1.210161 -1.366279 39 1 0 -2.849504 0.027231 -2.543517 40 1 0 -6.008120 -1.427826 0.988358 41 1 0 -5.258937 -0.349817 -3.109120 42 1 0 -3.501928 2.336902 2.280668 43 1 0 3.102666 -1.446901 3.198622 44 1 0 -2.616102 4.564913 -1.131409 45 1 0 5.127381 -0.983374 2.279605 46 1 0 3.094387 -0.069978 -1.398045 47 1 0 7.254721 -0.241949 1.300124 48 1 0 5.242805 0.674037 -2.395817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697069 0.000000 4 O 4.676225 4.289000 6.323613 0.000000 5 N 5.154892 3.637986 6.244934 2.955060 0.000000 6 N 2.575969 5.337131 8.755653 3.149414 4.799501 7 N 6.022562 4.779973 6.616447 2.808074 1.362183 8 N 7.241520 5.012560 6.467786 4.820050 2.199176 9 N 9.388878 12.859342 15.849536 9.564900 11.039890 10 C 3.913958 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112904 6.392175 2.404639 3.867677 12 C 3.742965 2.970784 6.415187 2.419867 1.457261 13 C 5.059764 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132482 6.421447 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752051 3.504371 17 C 6.303255 3.629678 3.624704 2.761933 3.702432 18 C 2.554503 6.267839 10.020178 4.439161 5.669030 19 C 6.559979 2.344210 2.353157 4.886991 4.550736 20 C 7.441398 4.124174 2.363510 4.154149 4.704944 21 C 6.039664 3.844814 6.154971 4.231658 1.348581 22 C 1.725638 6.024474 10.191903 5.195340 5.921119 23 C 7.526504 3.603447 1.347137 5.014433 5.039115 24 C 4.000753 7.643282 11.181130 5.223401 6.599263 25 C 7.163520 5.417133 6.703075 4.055500 2.099770 26 C 4.730118 8.737572 12.488116 6.597784 7.736511 27 C 4.997735 8.066727 11.124447 4.925792 6.651761 28 C 6.107512 10.011209 13.594520 7.514164 8.740582 29 C 6.318623 9.429612 12.348545 6.092364 7.793275 30 C 6.798876 10.330671 13.539094 7.304123 8.773324 31 C 8.227312 11.721940 14.801718 8.527462 10.003815 32 H 2.781434 2.357078 6.084368 3.314283 4.139080 33 H 3.353850 3.895741 7.470159 2.605516 2.077627 34 H 3.475210 2.309145 6.371073 3.366068 2.063576 35 H 4.395666 4.985758 6.983090 2.537930 5.222317 36 H 4.792827 3.953888 5.492187 3.110952 5.218772 37 H 3.807222 4.640611 7.104796 3.857835 5.974242 38 H 5.275998 4.629493 6.440424 0.978115 2.462790 39 H 6.519097 4.506057 4.508953 2.339117 3.896139 40 H 6.953444 2.578651 2.616023 5.858762 5.248943 41 H 8.398246 5.207735 2.602850 4.774692 5.501420 42 H 5.941744 3.465075 6.164504 4.902963 2.137105 43 H 2.458085 6.836722 11.150899 6.243116 6.754723 44 H 8.099243 6.422301 7.213222 4.654511 3.141266 45 H 4.460954 8.715203 12.723929 7.101435 7.999183 46 H 4.925314 7.447266 10.203735 3.989884 5.989472 47 H 6.807331 10.869391 14.586899 8.555321 9.650914 48 H 7.140769 9.904129 12.468694 6.236273 8.083969 6 7 8 9 10 6 N 0.000000 7 N 5.091344 0.000000 8 N 6.958198 2.263724 0.000000 9 N 7.633108 10.635345 12.608813 0.000000 10 C 3.240265 3.009955 4.531471 10.396397 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566559 2.446062 3.625694 10.404147 1.555421 13 C 4.692809 3.474084 4.457983 11.854986 1.542537 14 C 3.050492 5.429871 7.079440 10.143480 2.570061 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537545 4.357269 4.733544 12.950512 2.585603 17 C 5.532679 3.771446 4.794577 12.265963 2.559821 18 C 1.384324 6.010963 7.768206 6.884059 4.467458 19 C 6.873645 5.288873 5.296738 14.257132 3.879800 20 C 6.870256 4.803278 5.348279 13.628008 3.857593 21 C 6.048937 2.209455 1.325951 12.216642 3.628888 22 C 2.320137 6.531672 7.994670 7.797481 4.856443 23 C 7.426522 5.450457 5.562056 14.542822 4.347264 24 C 2.461847 6.697411 8.586085 5.409885 5.568067 25 C 6.400862 1.327376 1.358438 11.656271 4.163058 26 C 3.755693 7.883849 9.659775 4.843554 6.864719 27 C 2.838255 6.471459 8.542966 4.846807 5.615131 28 C 4.892332 8.724906 10.565984 3.518451 7.959425 29 C 4.226365 7.468008 9.551928 3.521239 6.906410 30 C 5.089077 8.545909 10.523557 2.596356 7.985699 31 C 6.487330 9.668078 11.648449 1.163970 9.303089 32 H 3.334678 5.010472 6.143777 10.966605 2.150741 33 H 2.933031 2.742840 4.174207 9.418357 2.165306 34 H 4.045911 3.318163 3.932662 11.087490 2.198709 35 H 2.826213 5.329315 7.218626 9.362320 2.845344 36 H 4.087159 5.565235 7.048311 11.108713 2.785481 37 H 3.283409 6.432118 8.037182 10.194960 3.518417 38 H 3.789553 1.955362 4.093501 9.699046 1.947385 39 H 5.312561 3.618574 5.026590 11.573668 2.720136 40 H 7.600213 6.119322 5.845833 15.090239 4.741281 41 H 7.617604 5.381894 5.939587 14.049543 4.727916 42 H 6.399734 3.239110 2.152532 12.829262 4.032850 43 H 3.362963 7.398796 8.745728 7.767971 5.879040 44 H 7.108893 2.106050 2.152872 11.809221 5.000803 45 H 4.118722 8.312890 9.932569 5.643975 7.164560 46 H 2.455533 5.721243 7.879278 5.665598 4.826104 47 H 5.858997 9.678201 11.442018 3.498389 8.941534 48 H 4.854203 7.586932 9.732330 3.503402 7.224492 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176880 3.117256 1.397962 3.856924 4.507792 17 C 3.586202 3.662135 1.400478 3.651907 4.947125 18 C 3.693102 4.459652 5.944434 4.303325 2.231790 19 C 4.457998 4.424019 2.457947 4.878291 5.847114 20 C 4.761919 4.829534 2.447150 4.710302 6.199297 21 C 4.941080 2.548306 3.663141 6.170618 5.464748 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091407 5.112154 2.804804 5.214092 6.554167 24 C 4.957893 5.563970 7.076572 5.360065 3.595841 25 C 5.686742 3.495985 4.290463 6.627009 6.184583 26 C 6.194404 6.714476 8.378526 6.636022 4.748973 27 C 5.233978 5.791951 7.081819 5.410635 4.130384 28 C 7.386265 7.832966 9.479928 7.714773 5.997410 29 C 6.598499 7.055427 8.351330 6.685473 5.518910 30 C 7.568435 7.989995 9.476290 7.744369 6.327921 31 C 8.945428 9.309618 10.775921 9.054209 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137707 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729269 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723373 38 H 3.236626 2.422258 2.762344 3.796262 3.771562 39 H 3.774078 3.895031 2.132920 3.656859 4.977995 40 H 5.167464 5.105775 3.433306 5.655367 6.482975 41 H 5.645316 5.738288 3.432396 5.414083 7.059275 42 H 5.129774 2.887603 3.960046 6.446129 5.647554 43 H 4.968836 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346988 7.024443 45 H 6.384030 6.906556 8.651703 6.939498 4.881945 46 H 4.577293 5.181762 6.231810 4.653689 3.718300 47 H 8.327266 8.741159 10.466011 8.688274 6.895608 48 H 7.057959 7.474649 8.593897 7.015680 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866500 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800900 4.352645 6.837767 4.569122 5.043402 22 C 6.691862 7.346470 1.374756 8.042656 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941563 7.844910 1.474387 9.298041 9.216261 25 C 4.952647 4.418291 7.270855 5.637829 5.159941 26 C 9.160857 9.208752 2.518006 10.530111 10.575914 27 C 8.135041 7.619918 2.489249 9.445294 8.997575 28 C 10.354926 10.202244 3.790253 11.718134 11.583962 29 C 9.456143 8.788651 3.771492 10.750172 10.157296 30 C 10.496202 10.022490 4.287724 11.826988 11.402490 31 C 11.842533 11.241086 5.720094 13.159602 12.612419 32 H 2.750736 3.857302 4.323177 3.978579 4.823990 33 H 4.149828 4.513291 3.628379 5.486150 5.771443 34 H 2.902042 4.139860 4.791179 4.181588 5.135331 35 H 4.588927 3.870990 4.121350 5.613337 5.026835 36 H 3.402004 3.024748 5.370345 4.186845 3.872563 37 H 4.571190 4.651742 4.315638 5.534678 5.600016 38 H 4.050796 2.940725 4.957546 5.114393 4.265028 39 H 3.355168 1.083173 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415447 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721618 4.830638 7.109795 4.414802 5.398655 43 H 7.612515 8.387923 2.218439 8.951150 9.636120 44 H 5.844303 4.979469 7.978433 6.428709 5.631608 45 H 9.289295 9.603527 2.749890 10.658831 10.943142 46 H 7.369382 6.657681 2.675477 8.636585 8.025446 47 H 11.288153 11.233569 4.665551 12.659244 12.613426 48 H 9.790289 8.865471 4.638582 11.031536 10.203244 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116594 8.889541 0.000000 24 C 7.804314 2.546449 9.844818 0.000000 25 C 2.096058 7.722290 5.704812 7.931763 0.000000 26 C 8.866461 3.040589 11.151280 1.406465 9.065497 27 C 7.928723 3.785775 9.802043 1.406135 7.695596 28 C 9.885584 4.426587 12.256480 2.431518 9.867188 29 C 9.051150 4.970838 11.038166 2.431243 8.620530 30 C 9.976763 5.237712 12.213624 2.813532 9.671286 31 C 11.193340 6.646523 13.486265 4.245916 10.733954 32 H 4.986679 4.229908 4.847638 5.704626 6.082910 33 H 3.212807 3.871120 6.152574 4.633065 3.882066 34 H 2.658149 4.642354 5.125873 6.040119 4.151326 35 H 6.441963 4.883770 5.769503 4.927682 6.570755 36 H 6.205531 5.795621 4.359811 6.424044 6.645256 37 H 7.051432 4.633137 5.967350 5.385281 7.643518 38 H 3.709966 5.718068 5.167907 5.629201 3.182079 39 H 4.733814 7.337599 3.378697 7.476991 4.359052 40 H 5.075422 8.535148 2.164661 10.006483 6.379547 41 H 5.829386 9.484965 2.145790 9.896385 5.632468 42 H 1.080850 6.991689 5.196263 8.194225 3.154959 43 H 7.673277 1.079819 9.861362 2.953570 8.536803 44 H 3.140449 8.543304 6.307219 8.497099 1.081039 45 H 9.046917 2.744149 11.396701 2.166607 9.473590 46 H 7.308808 4.047833 8.896046 2.148702 6.968529 47 H 10.748579 5.087279 13.247585 3.414328 10.790029 48 H 9.353601 5.911640 11.188434 3.414062 8.691001 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417274 33 H 5.733648 4.909789 6.823698 6.145396 7.008907 34 H 7.083213 6.476366 8.293759 7.780474 8.610067 35 H 6.262558 4.725536 7.206748 5.914071 7.064963 36 H 7.717619 6.398434 8.780437 7.641862 8.755376 37 H 6.541033 5.591900 7.645921 6.848161 7.787930 38 H 6.965598 5.254143 7.809385 6.323625 7.537077 39 H 8.870162 7.072746 9.756067 8.149016 9.442421 40 H 11.179348 10.263176 12.416467 11.595524 12.615825 41 H 11.280768 9.549396 12.217307 10.632507 11.929677 42 H 9.188351 8.482228 10.289104 9.661919 10.512517 43 H 2.932052 4.329676 4.271319 5.333231 5.317429 44 H 9.627915 8.110068 10.316014 8.910196 9.992713 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324203 3.271140 0.000000 34 H 9.969290 2.632000 1.779506 0.000000 35 H 8.310307 3.063919 4.262853 4.761370 0.000000 36 H 10.038572 2.504685 4.730625 4.559516 1.776004 37 H 9.102760 2.483430 4.864427 4.903142 1.774367 38 H 8.700182 4.050710 2.602131 3.472969 3.491865 39 H 10.592186 4.314121 4.552823 4.598603 3.559432 40 H 13.975276 4.506070 6.160858 4.660336 6.484495 41 H 13.077558 5.801475 6.627304 6.136240 5.586591 42 H 11.776160 4.948298 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722176 5.433223 5.936488 44 H 10.955839 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867872 5.948290 7.113292 6.724860 46 H 4.608234 5.582588 4.415864 5.965826 3.871693 47 H 2.679506 8.980834 7.715779 9.136445 8.224858 48 H 2.681522 8.061400 6.627412 8.296553 6.131075 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164184 4.713443 2.454639 0.000000 40 H 4.993424 6.183433 6.090261 4.956631 0.000000 41 H 4.535130 6.302389 4.815646 2.503486 4.302640 42 H 6.467756 7.226497 4.536982 5.388228 4.703641 43 H 6.827654 5.588288 6.718535 8.400806 9.375076 44 H 7.335235 8.394377 3.709958 4.758054 7.205006 45 H 8.026152 6.748369 7.500522 9.376274 11.218923 46 H 5.569757 4.982416 4.337223 6.054039 9.507592 47 H 9.765320 8.558177 8.841848 10.813944 13.319401 48 H 7.888271 7.263606 6.398467 8.119460 11.935400 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531268 7.666842 0.000000 44 H 5.920345 4.170251 9.359240 0.000000 45 H 11.718164 9.246037 2.271327 10.118302 0.000000 46 H 8.531360 7.927003 4.798473 7.359551 4.300287 47 H 13.268184 11.104838 4.721839 11.245061 2.456556 48 H 10.575616 10.055097 6.354237 8.860026 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6562558795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1643 1445. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 -0.000000084 -0.000000553 2 9 0.000000095 -0.000000842 -0.000000236 3 9 -0.000000106 -0.000000110 -0.000000151 4 8 -0.000000115 0.000000318 0.000000119 5 7 -0.000000294 -0.000000451 0.000001179 6 7 -0.000000323 0.000000324 -0.000000168 7 7 -0.000000084 -0.000000067 0.000000672 8 7 -0.000000114 -0.000000801 0.000001333 9 7 -0.000000358 0.000001129 0.000000212 10 6 -0.000000032 -0.000000239 0.000000117 11 6 0.000000145 -0.000000135 -0.000000348 12 6 0.000000014 -0.000000598 0.000000275 13 6 -0.000000080 -0.000000052 -0.000000233 14 6 0.000000161 0.000000235 -0.000000841 15 6 0.000000323 -0.000000934 -0.000000692 16 6 0.000000243 -0.000000406 -0.000000123 17 6 0.000000053 0.000000300 0.000000219 18 6 0.000000048 0.000000132 -0.000000421 19 6 0.000000076 -0.000000498 -0.000000080 20 6 0.000000031 0.000000338 -0.000000019 21 6 -0.000000245 -0.000000429 0.000000827 22 6 0.000000256 -0.000001204 -0.000000450 23 6 0.000000103 -0.000000063 -0.000000139 24 6 0.000000043 0.000000225 -0.000000267 25 6 -0.000000563 0.000000172 0.000001646 26 6 0.000000280 -0.000000001 -0.000000312 27 6 0.000000009 0.000000650 -0.000000319 28 6 -0.000000013 0.000000293 -0.000000268 29 6 0.000000015 0.000000791 0.000000029 30 6 -0.000000165 0.000000676 -0.000000046 31 6 0.000000189 0.000001059 -0.000000102 32 1 0.000000269 -0.000000417 -0.000000585 33 1 -0.000000016 -0.000000362 0.000000383 34 1 0.000000000 -0.000000735 0.000000202 35 1 0.000000080 0.000000527 -0.000000650 36 1 0.000000189 0.000000298 -0.000000804 37 1 0.000000236 0.000000174 -0.000001116 38 1 -0.000000110 0.000000451 0.000000364 39 1 -0.000000079 0.000000620 0.000000149 40 1 0.000000111 -0.000000801 -0.000000223 41 1 -0.000000089 0.000000610 0.000000063 42 1 -0.000000068 -0.000000974 0.000000818 43 1 0.000000323 -0.000000862 -0.000000462 44 1 -0.000000361 0.000000121 0.000001607 45 1 0.000000117 -0.000000365 -0.000000343 46 1 -0.000000064 0.000000670 -0.000000098 47 1 0.000000044 0.000000152 -0.000000247 48 1 -0.000000137 0.000001165 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001646 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000085 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -4.55D-11 DEPred=-2.23D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.28501485D-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= 1.53843714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90972 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 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2.10526 A59 2.25020 0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 -0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00825 D85 0.00110 -0.00000 0.00000 -0.00001 -0.00001 0.00109 D86 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13631 D87 3.13825 -0.00000 0.00000 -0.00001 -0.00001 3.13824 D88 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -3.05552 -0.00000 0.00000 -0.00007 -0.00007 -3.05559 D90 0.08705 -0.00000 0.00000 -0.00007 -0.00007 0.08698 D91 0.09069 -0.00000 0.00000 -0.00008 -0.00008 0.09061 D92 -3.04993 -0.00000 0.00000 -0.00008 -0.00008 -3.05001 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01176 -0.00000 0.00000 -0.00001 -0.00001 0.01175 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13735 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00222 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 -0.00000 0.00000 0.00001 0.00001 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.464379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801162 2.573657 2 9 0 -3.571807 -1.088443 1.762071 3 9 0 -7.055760 -1.114332 -1.388146 4 8 0 -0.881493 0.248943 -1.298832 5 7 0 -2.097692 2.061152 0.693440 6 7 0 1.545449 -1.031314 0.247026 7 7 0 -1.780917 2.763221 -0.430080 8 7 0 -3.429263 3.811257 0.714048 9 7 0 8.644191 1.043174 -1.642079 10 6 0 -1.567085 -0.226788 -0.158142 11 6 0 -0.895876 -1.588496 0.252265 12 6 0 -1.417771 0.807705 0.993753 13 6 0 -3.056457 -0.467852 -0.479200 14 6 0 -0.813848 -2.555117 -0.943469 15 6 0 0.473756 -1.417749 0.869455 16 6 0 -3.985248 -0.883654 0.479315 17 6 0 -3.549060 -0.283548 -1.777165 18 6 0 2.657253 -1.002424 1.071291 19 6 0 -5.327666 -1.107726 0.209038 20 6 0 -4.888882 -0.495651 -2.100923 21 6 0 -3.082332 2.703234 1.354413 22 6 0 2.414599 -1.387458 2.368529 23 6 0 -5.757333 -0.904301 -1.097020 24 6 0 3.950183 -0.573003 0.507600 25 6 0 -2.610164 3.797928 -0.369582 26 6 0 5.138477 -0.616744 1.258725 27 6 0 4.007951 -0.103794 -0.816681 28 6 0 6.344625 -0.202457 0.711619 29 6 0 5.210090 0.312347 -1.373818 30 6 0 6.390327 0.267281 -0.612928 31 6 0 7.633469 0.695270 -1.181394 32 1 0 -1.542248 -2.027677 1.017388 33 1 0 -0.355611 1.018399 1.134294 34 1 0 -1.835894 0.425643 1.924259 35 1 0 -0.157225 -2.147932 -1.712969 36 1 0 -1.803883 -2.721140 -1.375123 37 1 0 -0.415030 -3.519416 -0.617092 38 1 0 -1.049489 1.210161 -1.366276 39 1 0 -2.849505 0.027247 -2.543514 40 1 0 -6.008122 -1.427819 0.988356 41 1 0 -5.258942 -0.349786 -3.109116 42 1 0 -3.501917 2.336889 2.280683 43 1 0 3.102666 -1.446940 3.198610 44 1 0 -2.616093 4.564916 -1.131382 45 1 0 5.127354 -0.983232 2.279653 46 1 0 3.094408 -0.070100 -1.398091 47 1 0 7.254692 -0.241811 1.300170 48 1 0 5.242826 0.673913 -2.395862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456569 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676222 4.288999 6.323612 0.000000 5 N 5.154882 3.637985 6.244929 2.955061 0.000000 6 N 2.575968 5.337128 8.755654 3.149410 4.799490 7 N 6.022554 4.779971 6.616440 2.808075 1.362184 8 N 7.241509 5.012558 6.467777 4.820051 2.199176 9 N 9.388880 12.859340 15.849535 9.564899 11.039881 10 C 3.913954 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112904 6.392179 2.404639 3.867677 12 C 3.742957 2.970785 6.415184 2.419867 1.457261 13 C 5.059760 2.382019 4.151933 2.432295 2.947910 14 C 3.923030 4.132483 6.421454 2.827298 5.063365 15 C 1.768805 4.155934 7.866539 3.052218 4.329674 16 C 5.260094 1.363208 3.601203 3.752050 3.504368 17 C 6.303252 3.629678 3.624705 2.761930 3.702428 18 C 2.554503 6.267835 10.020178 4.439159 5.669018 19 C 6.559977 2.344210 2.353158 4.886990 4.550732 20 C 7.441397 4.124174 2.363510 4.154147 4.704939 21 C 6.039653 3.844813 6.154963 4.231660 1.348581 22 C 1.725638 6.024472 10.191904 5.195341 5.921115 23 C 7.526502 3.603447 1.347138 5.014431 5.039110 24 C 4.000754 7.643278 11.181130 5.223398 6.599250 25 C 7.163511 5.417132 6.703066 4.055502 2.099770 26 C 4.730119 8.737557 12.488112 6.597769 7.736460 27 C 4.997737 8.066736 11.124453 4.925805 6.651792 28 C 6.107512 10.011196 13.594515 7.514151 8.740536 29 C 6.318625 9.429620 12.348550 6.092375 7.793302 30 C 6.798878 10.330669 13.539094 7.304121 8.773314 31 C 8.227314 11.721938 14.801718 8.527460 10.003805 32 H 2.781432 2.357079 6.084374 3.314283 4.139080 33 H 3.353842 3.895742 7.470157 2.605517 2.077626 34 H 3.475199 2.309146 6.371071 3.366069 2.063575 35 H 4.395669 4.985759 6.983096 2.537929 5.222318 36 H 4.792829 3.953889 5.492196 3.110951 5.218773 37 H 3.807227 4.640612 7.104804 3.857834 5.974243 38 H 5.275994 4.629495 6.440422 0.978115 2.462793 39 H 6.519094 4.506057 4.508954 2.339113 3.896135 40 H 6.953442 2.578651 2.616024 5.858761 5.248939 41 H 8.398246 5.207735 2.602850 4.774689 5.501414 42 H 5.941733 3.465074 6.164498 4.902965 2.137105 43 H 2.458085 6.836721 11.150901 6.243119 6.754725 44 H 8.099234 6.422300 7.213213 4.654513 3.141266 45 H 4.460955 8.715180 12.723922 7.101412 7.999102 46 H 4.925317 7.447286 10.203746 3.989916 5.989544 47 H 6.807332 10.869371 14.586891 8.555301 9.650847 48 H 7.140772 9.904144 12.468702 6.236294 8.084023 6 7 8 9 10 6 N 0.000000 7 N 5.091334 0.000000 8 N 6.958186 2.263725 0.000000 9 N 7.633109 10.635337 12.608802 0.000000 10 C 3.240261 3.009955 4.531472 10.396395 0.000000 11 C 2.504106 4.492921 5.982360 10.076066 1.572642 12 C 3.566548 2.446062 3.625694 10.404140 1.555421 13 C 4.692806 3.474082 4.457981 11.854984 1.542536 14 C 3.050497 5.429872 7.079440 10.143483 2.570062 15 C 1.298182 4.924719 6.526884 8.894940 2.576698 16 C 5.537542 4.357266 4.733541 12.950510 2.585603 17 C 5.532678 3.771441 4.794572 12.265961 2.559820 18 C 1.384325 6.010953 7.768193 6.884060 4.467454 19 C 6.873644 5.288868 5.296732 14.257131 3.879799 20 C 6.870256 4.803271 5.348272 13.628007 3.857593 21 C 6.048926 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531670 7.994665 7.797484 4.856442 23 C 7.426521 5.450451 5.562047 14.542821 4.347263 24 C 2.461847 6.697398 8.586069 5.409885 5.568062 25 C 6.400851 1.327376 1.358438 11.656261 4.163059 26 C 3.755697 7.883796 9.659712 4.843554 6.864703 27 C 2.838254 6.471494 8.543003 4.846807 5.615142 28 C 4.892335 8.724859 10.565926 3.518451 7.959411 29 C 4.226364 7.468039 9.551961 3.521239 6.906420 30 C 5.089078 8.545899 10.523544 2.596356 7.985696 31 C 6.487331 9.668069 11.648438 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966605 2.150742 33 H 2.933018 2.742839 4.174206 9.418349 2.165306 34 H 4.045900 3.318163 3.932661 11.087483 2.198708 35 H 2.826219 5.329316 7.218627 9.362323 2.845344 36 H 4.087163 5.565236 7.048313 11.108716 2.785481 37 H 3.283417 6.432118 8.037182 10.194965 3.518417 38 H 3.789545 1.955364 4.093504 9.699040 1.947387 39 H 5.312559 3.618569 5.026586 11.573666 2.720135 40 H 7.600212 6.119317 5.845827 15.090238 4.741281 41 H 7.617605 5.381887 5.939578 14.049542 4.727915 42 H 6.399722 3.239110 2.152531 12.829251 4.032851 43 H 3.362963 7.398800 8.745730 7.767975 5.879042 44 H 7.108884 2.106050 2.152872 11.809211 5.000804 45 H 4.118728 8.312808 9.932469 5.643974 7.164535 46 H 2.455528 5.721324 7.879362 5.665598 4.826131 47 H 5.859001 9.678131 11.441932 3.498389 8.941513 48 H 4.854200 7.586995 9.732399 3.503402 7.224510 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541455 2.545963 0.000000 14 C 1.539760 3.927610 3.098631 0.000000 15 C 1.511943 2.923349 3.896611 2.497643 0.000000 16 C 3.176881 3.117255 1.397962 3.856927 4.507792 17 C 3.586203 3.662132 1.400477 3.651911 4.947126 18 C 3.693103 4.459641 5.944432 4.303330 2.231791 19 C 4.458000 4.424017 2.457947 4.878295 5.847115 20 C 4.761922 4.829531 2.447149 4.710308 6.199298 21 C 4.941079 2.548307 3.663140 6.170618 5.464745 22 C 3.934239 4.625561 6.236000 4.770286 2.452552 23 C 5.091410 5.112152 2.804804 5.214098 6.554168 24 C 4.957894 5.563958 7.076569 5.360071 3.595842 25 C 5.686742 3.495985 4.290462 6.627011 6.184582 26 C 6.194408 6.714436 8.378514 6.636047 4.748975 27 C 5.233976 5.791974 7.081828 5.410619 4.130384 28 C 7.386269 7.832932 9.479917 7.714794 5.997412 29 C 6.598498 7.055446 8.351338 6.685460 5.518910 30 C 7.568436 7.989986 9.476288 7.744373 6.327922 31 C 8.945428 9.309611 10.775919 9.054213 7.741597 32 H 1.093659 2.838212 2.639253 2.157248 2.111438 33 H 2.804597 1.091938 3.479493 4.158977 2.587046 34 H 2.781358 1.089330 2.839845 4.260677 3.137704 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729272 1.092730 3.453201 37 H 2.171507 4.724858 4.038340 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771561 39 H 3.774079 3.895027 2.132919 3.656863 4.977995 40 H 5.167466 5.105773 3.433306 5.655372 6.482976 41 H 5.645319 5.738285 3.432395 5.414090 7.059277 42 H 5.129773 2.887603 3.960045 6.446130 5.647552 43 H 4.968836 5.511731 7.240145 5.807233 3.512405 44 H 6.537439 4.479822 5.093919 7.346990 7.024443 45 H 6.384038 6.906494 8.651684 6.939539 4.881950 46 H 4.577288 5.181816 6.231830 4.653649 3.718298 47 H 8.327271 8.741110 10.465995 8.688305 6.895611 48 H 7.057956 7.474687 8.593912 7.015653 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866498 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800897 4.352641 6.837754 4.569117 5.043396 22 C 6.691861 7.346470 1.374757 8.042656 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844907 1.474388 9.298040 9.216260 25 C 4.952645 4.418287 7.270844 5.637824 5.159934 26 C 9.160846 9.208743 2.518007 10.530102 10.575908 27 C 8.135049 7.619925 2.489250 9.445301 8.997581 28 C 10.354915 10.202236 3.790254 11.718125 11.583956 29 C 9.456150 8.788657 3.771493 10.750178 10.157302 30 C 10.496200 10.022488 4.287726 11.826987 11.402489 31 C 11.842531 11.241084 5.720095 13.159601 12.612418 32 H 2.750738 3.857305 4.323177 3.978583 4.823994 33 H 4.149828 4.513289 3.628366 5.486149 5.771440 34 H 2.902041 4.139858 4.791168 4.181587 5.135330 35 H 4.588929 3.870994 4.121356 5.613341 5.026840 36 H 3.402007 3.024754 5.370350 4.186850 3.872571 37 H 4.571193 4.651747 4.315647 5.534684 5.600023 38 H 4.050796 2.940723 4.957539 5.114393 4.265025 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721616 4.830636 7.109782 4.414798 5.398651 43 H 7.612516 8.387924 2.218439 8.951151 9.636122 44 H 5.844300 4.979465 7.978422 6.428703 5.631600 45 H 9.289276 9.603514 2.749892 10.658817 10.943133 46 H 7.369400 6.657696 2.675478 8.636600 8.025458 47 H 11.288137 11.233557 4.665552 12.659230 12.613416 48 H 9.790303 8.865483 4.638583 11.031548 10.203253 21 22 23 24 25 21 C 0.000000 22 C 6.926647 0.000000 23 C 5.116588 8.889542 0.000000 24 C 7.804299 2.546450 9.844817 0.000000 25 C 2.096057 7.722287 5.704805 7.931748 0.000000 26 C 8.866403 3.040588 11.151274 1.406466 9.065437 27 C 7.928756 3.785779 9.802050 1.406135 7.695633 28 C 9.885531 4.426587 12.256474 2.431518 9.867133 29 C 9.051179 4.970841 11.038171 2.431243 8.620564 30 C 9.976751 5.237714 12.213624 2.813532 9.671273 31 C 11.193329 6.646526 13.486264 4.245917 10.733943 32 H 4.986679 4.229906 4.847642 5.704626 6.082911 33 H 3.212807 3.871117 6.152572 4.633051 3.882065 34 H 2.658149 4.642349 5.125872 6.040107 4.151326 35 H 6.441963 4.883771 5.769508 4.927690 6.570757 36 H 6.205532 5.795622 4.359818 6.424050 6.645258 37 H 7.051432 4.633139 5.967357 5.385292 7.643519 38 H 3.709969 5.718067 5.167906 5.629192 3.182082 39 H 4.733810 7.337598 3.378697 7.476988 4.359048 40 H 5.075416 8.535148 2.164662 10.006482 6.379542 41 H 5.829379 9.484967 2.145790 9.896385 5.632460 42 H 1.080850 6.991684 5.196258 8.194210 3.154959 43 H 7.673278 1.079819 9.861363 2.953572 8.536806 44 H 3.140449 8.543301 6.307211 8.497085 1.081039 45 H 9.046824 2.744145 11.396691 2.166608 9.473495 46 H 7.308883 4.047839 8.896059 2.148702 6.968616 47 H 10.748502 5.087278 13.247574 3.414329 10.789947 48 H 9.353661 5.911644 11.188443 3.414062 8.691072 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832355 6.153848 8.101092 7.535758 8.417275 33 H 5.733601 4.909816 6.823658 6.145418 7.008897 34 H 7.083174 6.476386 8.293726 7.780490 8.610058 35 H 6.262584 4.725518 7.206771 5.914057 7.064968 36 H 7.717643 6.398419 8.780458 7.641850 8.755380 37 H 6.541073 5.591875 7.645955 6.848140 7.787938 38 H 6.965568 5.254163 7.809356 6.323642 7.537069 39 H 8.870153 7.072752 9.756058 8.149021 9.442419 40 H 11.179339 10.263183 12.416459 11.595531 12.615824 41 H 11.280764 9.549401 12.217302 10.632512 11.929677 42 H 9.188294 8.482259 10.289053 9.661946 10.512505 43 H 2.932048 4.329682 4.271318 5.333238 5.317432 44 H 9.627854 8.110107 10.315956 8.910233 9.992700 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969283 2.632000 1.779506 0.000000 35 H 8.310312 3.063919 4.262853 4.761369 0.000000 36 H 10.038576 2.504685 4.730626 4.559516 1.776004 37 H 9.102766 2.483430 4.864426 4.903142 1.774367 38 H 8.700175 4.050711 2.602132 3.472970 3.491864 39 H 10.592184 4.314123 4.552819 4.598600 3.559435 40 H 13.975276 4.506074 6.160857 4.660335 6.484498 41 H 13.077557 5.801480 6.627301 6.136238 5.586597 42 H 11.776150 4.948298 3.598870 2.560377 6.873851 43 H 6.655950 5.164322 4.722180 5.433223 5.936488 44 H 10.955828 7.016598 4.777117 5.203772 7.172628 45 H 4.590950 6.867880 5.948216 7.113230 6.724903 46 H 4.608234 5.582583 4.415930 5.965873 3.871647 47 H 2.679506 8.980838 7.715722 9.136396 8.224890 48 H 2.681522 8.061396 6.627456 8.296587 6.131044 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164190 4.713447 2.454635 0.000000 40 H 4.993430 6.183439 6.090261 4.956631 0.000000 41 H 4.535139 6.302398 4.815643 2.503487 4.302640 42 H 6.467758 7.226497 4.536985 5.388225 4.703637 43 H 6.827653 5.588285 6.718538 8.400807 9.375076 44 H 7.335238 8.394378 3.709961 4.758050 7.205001 45 H 8.026192 6.748435 7.500476 9.376261 11.218909 46 H 5.569721 4.982359 4.337275 6.054054 9.507607 47 H 9.765350 8.558226 8.841809 10.813931 13.319388 48 H 7.888245 7.263565 6.398503 8.119471 11.935412 41 42 43 44 45 41 H 0.000000 42 H 6.273380 0.000000 43 H 10.531270 7.666842 0.000000 44 H 5.920336 4.170250 9.359244 0.000000 45 H 11.718158 9.245946 2.271314 10.118205 0.000000 46 H 8.531370 7.927072 4.798481 7.359641 4.300288 47 H 13.268176 11.104762 4.721835 11.244975 2.456555 48 H 10.575624 10.055153 6.354245 8.860103 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567329607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 407. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2342 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 407. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2408 727. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000476 -0.000001550 -0.000000620 2 9 0.000000177 -0.000000861 -0.000000199 3 9 0.000000236 -0.000000065 -0.000000078 4 8 0.000000013 0.000000376 0.000000161 5 7 0.000000034 -0.000000438 0.000000399 6 7 0.000000536 -0.000000269 -0.000000590 7 7 -0.000000337 0.000000137 0.000001226 8 7 -0.000000356 -0.000000231 0.000001372 9 7 0.000000069 0.000001263 0.000000020 10 6 0.000000058 0.000000130 -0.000000140 11 6 0.000000150 -0.000000199 -0.000000593 12 6 -0.000000093 -0.000000300 0.000000407 13 6 0.000000158 -0.000000107 0.000000278 14 6 0.000000151 0.000000278 -0.000000680 15 6 -0.000000138 0.000000498 -0.000000126 16 6 -0.000000166 -0.000000545 -0.000000134 17 6 -0.000000174 0.000000313 -0.000000210 18 6 0.000000225 -0.000000463 -0.000000325 19 6 0.000000099 -0.000000453 -0.000000296 20 6 -0.000000118 0.000000273 0.000000057 21 6 -0.000000206 -0.000000795 0.000001189 22 6 0.000000062 0.000000112 -0.000000550 23 6 -0.000000079 -0.000000123 -0.000000013 24 6 0.000000047 0.000000040 -0.000000280 25 6 -0.000000158 -0.000000301 0.000001096 26 6 -0.000000198 -0.000000042 -0.000000340 27 6 -0.000000068 0.000000473 0.000000153 28 6 0.000000079 0.000000191 -0.000000099 29 6 -0.000000256 0.000000913 -0.000000139 30 6 -0.000000020 0.000000666 -0.000000048 31 6 -0.000000193 0.000000957 0.000000073 32 1 0.000000063 -0.000000492 -0.000000590 33 1 -0.000000075 -0.000000431 0.000000362 34 1 0.000000035 -0.000000805 0.000000268 35 1 0.000000144 0.000000563 -0.000000692 36 1 0.000000121 0.000000318 -0.000000804 37 1 0.000000260 0.000000164 -0.000001095 38 1 -0.000000192 0.000000283 0.000000562 39 1 -0.000000086 0.000000604 0.000000082 40 1 0.000000164 -0.000000765 -0.000000299 41 1 -0.000000048 0.000000608 0.000000090 42 1 -0.000000162 -0.000001095 0.000001000 43 1 0.000000060 -0.000000740 -0.000000612 44 1 -0.000000408 0.000000189 0.000001596 45 1 0.000000163 -0.000000332 -0.000000558 46 1 -0.000000026 0.000000716 -0.000000083 47 1 0.000000085 0.000000122 -0.000000282 48 1 -0.000000105 0.000001212 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001596 RMS 0.000000492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000094 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 2.32D-11 DEPred=-3.46D-11 R=-6.69D-01 Trust test=-6.69D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.55842964D-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: 0.49344 0.50656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 0.00000 3.34256 R2 3.26098 -0.00000 -0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 -0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 -0.00000 0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 -0.00000 0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 -0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 -0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 -0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 -0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 -0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 -0.00000 0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 -0.00000 -0.00000 -0.00000 2.04056 R40 2.65784 -0.00000 -0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 -0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 -0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 -0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 -0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 -0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 R51 2.70682 0.00000 -0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 -0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 -0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 -0.00000 -0.00000 0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 -0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 -0.00000 0.00000 1.79147 A8 1.79188 -0.00000 -0.00000 0.00000 0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 -0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 -0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 -0.00000 0.00000 1.92918 A15 1.94298 -0.00000 -0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 0.00000 1.97727 A17 1.85254 -0.00000 -0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 -0.00000 0.00000 -0.00000 1.91733 A19 1.89935 0.00000 -0.00000 -0.00000 -0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 -0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 -0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 -0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 -0.00000 0.00000 -0.00000 1.90827 A27 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 -0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 -0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 -0.00000 0.00000 1.93251 A32 1.91908 -0.00000 -0.00000 0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 0.00000 1.90027 A34 1.89688 0.00000 -0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 -0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 -0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 -0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 -0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 -0.00000 0.00000 1.99791 A46 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 -0.00000 0.00000 -0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 -0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 -0.00000 -0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 -0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 -0.00000 -0.00000 -0.00000 1.93071 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0.00000 0.00000 2.07277 A74 2.10052 -0.00000 -0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 -0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 -0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 -0.00000 0.00000 2.08698 A82 2.09656 0.00000 -0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 -0.00000 0.00000 -0.00000 2.09965 A84 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D1 0.00623 0.00000 0.00001 0.00000 0.00001 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00388 -0.00000 -0.00001 -0.00000 -0.00001 -0.00389 D4 3.13392 -0.00000 -0.00001 -0.00000 -0.00001 3.13391 D5 -2.78352 -0.00000 -0.00000 -0.00000 -0.00000 -2.78352 D6 -0.70596 0.00000 -0.00000 -0.00000 -0.00000 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3.14017 0.00000 0.00000 -0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 -0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13768 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D120 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D121 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.887344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801154 2.573662 2 9 0 -3.571807 -1.088439 1.762073 3 9 0 -7.055757 -1.114347 -1.388147 4 8 0 -0.881493 0.248945 -1.298831 5 7 0 -2.097696 2.061156 0.693435 6 7 0 1.545451 -1.031313 0.247029 7 7 0 -1.780921 2.763223 -0.430086 8 7 0 -3.429269 3.811260 0.714037 9 7 0 8.644193 1.043169 -1.642080 10 6 0 -1.567085 -0.226785 -0.158141 11 6 0 -0.895875 -1.588491 0.252269 12 6 0 -1.417774 0.807711 0.993753 13 6 0 -3.056457 -0.467852 -0.479199 14 6 0 -0.813845 -2.555114 -0.943462 15 6 0 0.473756 -1.417741 0.869460 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549059 -0.283555 -1.777165 18 6 0 2.657254 -1.002422 1.071294 19 6 0 -5.327665 -1.107731 0.209039 20 6 0 -4.888880 -0.495663 -2.100924 21 6 0 -3.082338 2.703239 1.354406 22 6 0 2.414600 -1.387445 2.368534 23 6 0 -5.757331 -0.904312 -1.097021 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610170 3.797929 -0.369592 26 6 0 5.138486 -0.616782 1.258713 27 6 0 4.007946 -0.103762 -0.816669 28 6 0 6.344634 -0.202497 0.711607 29 6 0 5.210085 0.312380 -1.373806 30 6 0 6.390329 0.267277 -0.612928 31 6 0 7.633471 0.695266 -1.181394 32 1 0 -1.542248 -2.027671 1.017393 33 1 0 -0.355615 1.018407 1.134294 34 1 0 -1.835897 0.425650 1.924259 35 1 0 -0.157222 -2.147930 -1.712962 36 1 0 -1.803880 -2.721140 -1.375116 37 1 0 -0.415027 -3.519412 -0.617082 38 1 0 -1.049491 1.210162 -1.366277 39 1 0 -2.849504 0.027240 -2.543516 40 1 0 -6.008121 -1.427824 0.988357 41 1 0 -5.258939 -0.349802 -3.109119 42 1 0 -3.501923 2.336895 2.280676 43 1 0 3.102666 -1.446918 3.198617 44 1 0 -2.616098 4.564915 -1.131395 45 1 0 5.127368 -0.983302 2.279629 46 1 0 3.094398 -0.070040 -1.398069 47 1 0 7.254707 -0.241880 1.300147 48 1 0 5.242816 0.673973 -2.395840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676223 4.289000 6.323613 0.000000 5 N 5.154887 3.637985 6.244932 2.955061 0.000000 6 N 2.575968 5.337130 8.755654 3.149413 4.799496 7 N 6.022557 4.779972 6.616444 2.808075 1.362184 8 N 7.241514 5.012559 6.467782 4.820050 2.199176 9 N 9.388879 12.859342 15.849536 9.564900 11.039887 10 C 3.913956 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112904 6.392177 2.404639 3.867677 12 C 3.742961 2.970784 6.415185 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421450 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052218 4.329675 16 C 5.260095 1.363208 3.601203 3.752050 3.504370 17 C 6.303253 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267837 10.020178 4.439160 5.669025 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039658 3.844814 6.154967 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195341 5.921116 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643281 11.181130 5.223400 6.599258 25 C 7.163515 5.417133 6.703071 4.055501 2.099770 26 C 4.730119 8.737565 12.488114 6.597777 7.736487 27 C 4.997736 8.066732 11.124450 4.925799 6.651778 28 C 6.107512 10.011202 13.594517 7.514158 8.740560 29 C 6.318624 9.429616 12.348548 6.092370 7.793290 30 C 6.798877 10.330671 13.539095 7.304122 8.773321 31 C 8.227313 11.721939 14.801718 8.527462 10.003812 32 H 2.781433 2.357078 6.084371 3.314283 4.139080 33 H 3.353846 3.895741 7.470158 2.605516 2.077626 34 H 3.475204 2.309146 6.371072 3.366068 2.063576 35 H 4.395668 4.985758 6.983093 2.537929 5.222317 36 H 4.792828 3.953888 5.492191 3.110952 5.218773 37 H 3.807225 4.640611 7.104799 3.857835 5.974243 38 H 5.275996 4.629494 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896137 40 H 6.953442 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941738 3.465075 6.164501 4.902964 2.137105 43 H 2.458085 6.836721 11.150899 6.243117 6.754723 44 H 8.099238 6.422300 7.213218 4.654512 3.141266 45 H 4.460954 8.715191 12.723925 7.101424 7.999143 46 H 4.925316 7.447276 10.203741 3.989901 5.989510 47 H 6.807332 10.869381 14.586895 8.555311 9.650882 48 H 7.140770 9.904137 12.468698 6.236285 8.083998 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635343 12.608811 0.000000 10 C 3.240263 3.009955 4.531472 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474083 4.457982 11.854985 1.542537 14 C 3.050494 5.429872 7.079440 10.143481 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357268 4.733543 12.950512 2.585603 17 C 5.532679 3.771444 4.794575 12.265963 2.559821 18 C 1.384325 6.010959 7.768200 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257132 3.879799 20 C 6.870256 4.803275 5.348276 13.628008 3.857593 21 C 6.048933 2.209455 1.325951 12.216639 3.628888 22 C 2.320137 6.531670 7.994667 7.797483 4.856442 23 C 7.426522 5.450454 5.562052 14.542822 4.347264 24 C 2.461847 6.697406 8.586078 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656269 4.163059 26 C 3.755695 7.883824 9.659744 4.843555 6.864711 27 C 2.838254 6.471478 8.542987 4.846807 5.615137 28 C 4.892333 8.724884 10.565956 3.518451 7.959419 29 C 4.226365 7.468026 9.551947 3.521239 6.906415 30 C 5.089077 8.545906 10.523553 2.596356 7.985698 31 C 6.487331 9.668076 11.648446 1.163970 9.303088 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933026 2.742839 4.174207 9.418354 2.165306 34 H 4.045906 3.318163 3.932662 11.087488 2.198709 35 H 2.826215 5.329315 7.218627 9.362321 2.845344 36 H 4.087161 5.565236 7.048312 11.108714 2.785481 37 H 3.283412 6.432118 8.037182 10.194961 3.518417 38 H 3.789550 1.955363 4.093502 9.699044 1.947386 39 H 5.312561 3.618572 5.026588 11.573667 2.720136 40 H 7.600213 6.119320 5.845830 15.090239 4.741281 41 H 7.617605 5.381891 5.939583 14.049543 4.727916 42 H 6.399729 3.239110 2.152532 12.829259 4.032850 43 H 3.362963 7.398797 8.745728 7.767973 5.879041 44 H 7.108889 2.106050 2.152872 11.809219 5.000804 45 H 4.118725 8.312849 9.932519 5.643974 7.164547 46 H 2.455530 5.721286 7.879322 5.665598 4.826118 47 H 5.858999 9.678168 11.441976 3.498389 8.941524 48 H 4.854201 7.586966 9.732367 3.503402 7.224501 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459647 5.944433 4.303327 2.231791 19 C 4.457999 4.424018 2.457947 4.878293 5.847115 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548307 3.663140 6.170618 5.464747 22 C 3.934239 4.625562 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563965 7.076571 5.360068 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194406 6.714457 8.378520 6.636034 4.748974 27 C 5.233977 5.791964 7.081824 5.410626 4.130384 28 C 7.386267 7.832950 9.479922 7.714783 5.997411 29 C 6.598498 7.055438 8.351335 6.685466 5.518910 30 C 7.568435 7.989992 9.476289 7.744370 6.327922 31 C 8.945428 9.309616 10.775921 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414087 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346989 7.024443 45 H 6.384034 6.906525 8.651693 6.939518 4.881947 46 H 4.577291 5.181791 6.231820 4.653668 3.718299 47 H 8.327268 8.741135 10.466003 8.688289 6.895609 48 H 7.057957 7.474670 8.593905 7.015665 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352643 6.837762 4.569119 5.043399 22 C 6.691861 7.346470 1.374757 8.042656 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474387 9.298041 9.216260 25 C 4.952646 4.418289 7.270850 5.637827 5.159938 26 C 9.160852 9.208748 2.518006 10.530107 10.575911 27 C 8.135045 7.619922 2.489249 9.445298 8.997578 28 C 10.354921 10.202240 3.790254 11.718130 11.583959 29 C 9.456147 8.788654 3.771493 10.750176 10.157299 30 C 10.496201 10.022490 4.287725 11.826988 11.402490 31 C 11.842533 11.241086 5.720094 13.159602 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628373 5.486150 5.771442 34 H 2.902042 4.139859 4.791174 4.181588 5.135331 35 H 4.588928 3.870991 4.121353 5.613339 5.026837 36 H 3.402005 3.024750 5.370347 4.186847 3.872567 37 H 4.571191 4.651744 4.315642 5.534681 5.600019 38 H 4.050796 2.940724 4.957543 5.114393 4.265027 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830637 7.109790 4.414800 5.398653 43 H 7.612515 8.387924 2.218439 8.951150 9.636121 44 H 5.844302 4.979467 7.978428 6.428706 5.631605 45 H 9.289285 9.603520 2.749891 10.658824 10.943138 46 H 7.369392 6.657689 2.675478 8.636593 8.025453 47 H 11.288146 11.233563 4.665551 12.659237 12.613421 48 H 9.790296 8.865477 4.638583 11.031542 10.203249 21 22 23 24 25 21 C 0.000000 22 C 6.926649 0.000000 23 C 5.116591 8.889541 0.000000 24 C 7.804308 2.546450 9.844818 0.000000 25 C 2.096058 7.722288 5.704809 7.931757 0.000000 26 C 8.866433 3.040588 11.151277 1.406466 9.065468 27 C 7.928741 3.785777 9.802047 1.406135 7.695617 28 C 9.885559 4.426587 12.256477 2.431518 9.867162 29 C 9.051167 4.970839 11.038169 2.431243 8.620550 30 C 9.976759 5.237713 12.213624 2.813532 9.671281 31 C 11.193337 6.646525 13.486265 4.245917 10.733951 32 H 4.986679 4.229907 4.847640 5.704626 6.082910 33 H 3.212807 3.871118 6.152573 4.633060 3.882066 34 H 2.658149 4.642351 5.125873 6.040114 4.151326 35 H 6.441963 4.883771 5.769505 4.927686 6.570756 36 H 6.205532 5.795621 4.359814 6.424046 6.645257 37 H 7.051432 4.633139 5.967353 5.385286 7.643519 38 H 3.709967 5.718067 5.167906 5.629197 3.182080 39 H 4.733812 7.337599 3.378697 7.476990 4.359050 40 H 5.075419 8.535147 2.164661 10.006483 6.379544 41 H 5.829383 9.484966 2.145790 9.896385 5.632464 42 H 1.080850 6.991686 5.196260 8.194219 3.154959 43 H 7.673277 1.079819 9.861362 2.953571 8.536804 44 H 3.140449 8.543302 6.307215 8.497093 1.081039 45 H 9.046871 2.744147 11.396696 2.166607 9.473543 46 H 7.308848 4.047836 8.896052 2.148702 6.968575 47 H 10.748542 5.087279 13.247580 3.414329 10.789989 48 H 9.353633 5.911642 11.188439 3.414062 8.691040 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101091 7.535759 8.417275 33 H 5.733626 4.909804 6.823679 6.145409 7.008904 34 H 7.083194 6.476377 8.293743 7.780483 8.610064 35 H 6.262571 4.725526 7.206759 5.914063 7.064965 36 H 7.717630 6.398426 8.780447 7.641855 8.755377 37 H 6.541053 5.591886 7.645937 6.848149 7.787933 38 H 6.965584 5.254154 7.809371 6.323635 7.537074 39 H 8.870157 7.072750 9.756063 8.149019 9.442421 40 H 11.179344 10.263179 12.416463 11.595528 12.615825 41 H 11.280766 9.549399 12.217305 10.632510 11.929677 42 H 9.188324 8.482245 10.289080 9.661935 10.512513 43 H 2.932050 4.329679 4.271318 5.333235 5.317431 44 H 9.627885 8.110090 10.315987 8.910217 9.992709 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324201 3.271140 0.000000 34 H 9.969288 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559516 1.776004 37 H 9.102762 2.483430 4.864427 4.903142 1.774367 38 H 8.700180 4.050710 2.602131 3.472969 3.491864 39 H 10.592186 4.314122 4.552821 4.598602 3.559433 40 H 13.975276 4.506072 6.160858 4.660336 6.484496 41 H 13.077558 5.801477 6.627302 6.136239 5.586594 42 H 11.776157 4.948298 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722177 5.433222 5.936489 44 H 10.955836 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867876 5.948254 7.113262 6.724882 46 H 4.608234 5.582585 4.415899 5.965851 3.871669 47 H 2.679506 8.980836 7.715752 9.136421 8.224874 48 H 2.681522 8.061398 6.627436 8.296572 6.131058 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388226 4.703639 43 H 6.827654 5.588287 6.718536 8.400807 9.375076 44 H 7.335236 8.394377 3.709959 4.758052 7.205004 45 H 8.026172 6.748402 7.500500 9.376268 11.218916 46 H 5.569738 4.982386 4.337251 6.054047 9.507600 47 H 9.765335 8.558201 8.841829 10.813938 13.319395 48 H 7.888257 7.263584 6.398487 8.119466 11.935406 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531269 7.666841 0.000000 44 H 5.920341 4.170250 9.359241 0.000000 45 H 11.718161 9.245992 2.271320 10.118254 0.000000 46 H 8.531365 7.927039 4.798477 7.359599 4.300288 47 H 13.268180 11.104801 4.721838 11.245020 2.456555 48 H 10.575620 10.055127 6.354241 8.860067 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564500140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1644 1446. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000182 -0.000000767 -0.000000530 2 9 0.000000123 -0.000000849 -0.000000217 3 9 -0.000000024 -0.000000102 -0.000000130 4 8 -0.000000068 0.000000375 0.000000164 5 7 -0.000000226 -0.000000324 0.000000815 6 7 0.000000027 0.000000036 -0.000000313 7 7 -0.000000222 -0.000000055 0.000001018 8 7 -0.000000313 -0.000000525 0.000001450 9 7 -0.000000174 0.000001187 0.000000129 10 6 -0.000000062 -0.000000078 0.000000003 11 6 0.000000106 -0.000000154 -0.000000464 12 6 -0.000000040 -0.000000417 0.000000335 13 6 -0.000000039 -0.000000081 -0.000000101 14 6 0.000000156 0.000000259 -0.000000796 15 6 0.000000251 -0.000000242 -0.000000513 16 6 0.000000191 -0.000000430 -0.000000183 17 6 0.000000012 0.000000295 0.000000144 18 6 -0.000000006 -0.000000137 -0.000000455 19 6 0.000000070 -0.000000494 -0.000000124 20 6 0.000000021 0.000000322 0.000000005 21 6 -0.000000106 -0.000000744 0.000000977 22 6 0.000000195 -0.000000614 -0.000000460 23 6 0.000000050 -0.000000075 -0.000000129 24 6 0.000000081 0.000000144 -0.000000259 25 6 -0.000000282 -0.000000062 0.000001294 26 6 0.000000114 -0.000000010 -0.000000315 27 6 -0.000000033 0.000000581 -0.000000157 28 6 0.000000034 0.000000278 -0.000000270 29 6 -0.000000017 0.000000847 -0.000000011 30 6 -0.000000046 0.000000691 -0.000000071 31 6 -0.000000115 0.000000967 0.000000038 32 1 0.000000182 -0.000000457 -0.000000581 33 1 -0.000000060 -0.000000402 0.000000376 34 1 0.000000030 -0.000000763 0.000000211 35 1 0.000000099 0.000000536 -0.000000653 36 1 0.000000174 0.000000310 -0.000000795 37 1 0.000000248 0.000000165 -0.000001104 38 1 -0.000000134 0.000000345 0.000000446 39 1 -0.000000114 0.000000601 0.000000143 40 1 0.000000113 -0.000000794 -0.000000239 41 1 -0.000000082 0.000000607 0.000000074 42 1 -0.000000106 -0.000000998 0.000000864 43 1 0.000000209 -0.000000809 -0.000000520 44 1 -0.000000396 0.000000190 0.000001581 45 1 0.000000132 -0.000000353 -0.000000442 46 1 -0.000000041 0.000000690 -0.000000074 47 1 0.000000039 0.000000133 -0.000000268 48 1 -0.000000136 0.000001180 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001581 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000019 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 2.96D-11 DEPred=-2.89D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.40328170D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87042 A21 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0.00000 0.00000 3.13768 D120 -0.00274 -0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 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=-2.484946D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801153 2.573662 2 9 0 -3.571808 -1.088440 1.762072 3 9 0 -7.055757 -1.114347 -1.388149 4 8 0 -0.881493 0.248946 -1.298830 5 7 0 -2.097697 2.061156 0.693437 6 7 0 1.545451 -1.031313 0.247028 7 7 0 -1.780923 2.763224 -0.430084 8 7 0 -3.429270 3.811260 0.714040 9 7 0 8.644194 1.043166 -1.642081 10 6 0 -1.567085 -0.226785 -0.158141 11 6 0 -0.895875 -1.588491 0.252269 12 6 0 -1.417775 0.807711 0.993753 13 6 0 -3.056457 -0.467852 -0.479200 14 6 0 -0.813845 -2.555113 -0.943462 15 6 0 0.473757 -1.417741 0.869460 16 6 0 -3.985248 -0.883654 0.479315 17 6 0 -3.549059 -0.283554 -1.777165 18 6 0 2.657254 -1.002421 1.071293 19 6 0 -5.327665 -1.107732 0.209037 20 6 0 -4.888880 -0.495662 -2.100925 21 6 0 -3.082338 2.703238 1.354408 22 6 0 2.414600 -1.387444 2.368533 23 6 0 -5.757331 -0.904312 -1.097022 24 6 0 3.950185 -0.573004 0.507600 25 6 0 -2.610171 3.797929 -0.369589 26 6 0 5.138485 -0.616777 1.258714 27 6 0 4.007947 -0.103766 -0.816671 28 6 0 6.344633 -0.202493 0.711608 29 6 0 5.210086 0.312374 -1.373808 30 6 0 6.390330 0.267276 -0.612929 31 6 0 7.633471 0.695264 -1.181395 32 1 0 -1.542248 -2.027671 1.017392 33 1 0 -0.355615 1.018407 1.134295 34 1 0 -1.835898 0.425649 1.924259 35 1 0 -0.157222 -2.147929 -1.712963 36 1 0 -1.803880 -2.721139 -1.375116 37 1 0 -0.415026 -3.519411 -0.617083 38 1 0 -1.049491 1.210163 -1.366276 39 1 0 -2.849504 0.027241 -2.543515 40 1 0 -6.008121 -1.427825 0.988355 41 1 0 -5.258938 -0.349800 -3.109119 42 1 0 -3.501924 2.336893 2.280678 43 1 0 3.102666 -1.446918 3.198616 44 1 0 -2.616100 4.564916 -1.131391 45 1 0 5.127366 -0.983293 2.279632 46 1 0 3.094400 -0.070048 -1.398072 47 1 0 7.254706 -0.241872 1.300150 48 1 0 5.242819 0.673963 -2.395844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676222 4.288999 6.323613 0.000000 5 N 5.154886 3.637985 6.244932 2.955061 0.000000 6 N 2.575969 5.337130 8.755653 3.149412 4.799497 7 N 6.022556 4.779971 6.616443 2.808075 1.362184 8 N 7.241513 5.012559 6.467782 4.820051 2.199176 9 N 9.388879 12.859343 15.849536 9.564901 11.039890 10 C 3.913955 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112904 6.392177 2.404639 3.867677 12 C 3.742959 2.970784 6.415186 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132482 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866538 3.052217 4.329675 16 C 5.260095 1.363208 3.601203 3.752050 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267837 10.020178 4.439160 5.669025 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441397 4.124174 2.363510 4.154148 4.704942 21 C 6.039657 3.844813 6.154968 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195340 5.921116 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643281 11.181130 5.223400 6.599259 25 C 7.163513 5.417132 6.703071 4.055501 2.099770 26 C 4.730119 8.737565 12.488114 6.597776 7.736485 27 C 4.997736 8.066733 11.124451 4.925801 6.651783 28 C 6.107512 10.011202 13.594517 7.514157 8.740559 29 C 6.318624 9.429618 12.348548 6.092371 7.793295 30 C 6.798877 10.330671 13.539095 7.304122 8.773323 31 C 8.227313 11.721940 14.801718 8.527462 10.003815 32 H 2.781433 2.357078 6.084371 3.314283 4.139080 33 H 3.353844 3.895741 7.470158 2.605516 2.077626 34 H 3.475203 2.309146 6.371072 3.366068 2.063575 35 H 4.395668 4.985758 6.983092 2.537930 5.222318 36 H 4.792828 3.953888 5.492191 3.110952 5.218773 37 H 3.807226 4.640611 7.104799 3.857835 5.974243 38 H 5.275995 4.629494 6.440423 0.978115 2.462791 39 H 6.519094 4.506057 4.508953 2.339115 3.896137 40 H 6.953443 2.578651 2.616024 5.858762 5.248941 41 H 8.398245 5.207735 2.602850 4.774691 5.501417 42 H 5.941736 3.465075 6.164502 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243116 6.754723 44 H 8.099237 6.422300 7.213217 4.654513 3.141266 45 H 4.460954 8.715191 12.723925 7.101422 7.999139 46 H 4.925316 7.447279 10.203741 3.989904 5.989517 47 H 6.807331 10.869381 14.586894 8.555310 9.650880 48 H 7.140771 9.904139 12.468699 6.236287 8.084005 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635346 12.608814 0.000000 10 C 3.240264 3.009955 4.531472 10.396397 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566555 2.446062 3.625694 10.404147 1.555421 13 C 4.692808 3.474082 4.457983 11.854986 1.542536 14 C 3.050494 5.429872 7.079440 10.143480 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357267 4.733543 12.950512 2.585603 17 C 5.532678 3.771444 4.794575 12.265963 2.559821 18 C 1.384325 6.010959 7.768200 6.884059 4.467456 19 C 6.873645 5.288870 5.296735 14.257133 3.879799 20 C 6.870256 4.803274 5.348277 13.628008 3.857593 21 C 6.048933 2.209455 1.325951 12.216642 3.628888 22 C 2.320137 6.531670 7.994667 7.797483 4.856442 23 C 7.426521 5.450454 5.562052 14.542822 4.347263 24 C 2.461847 6.697407 8.586079 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656272 4.163059 26 C 3.755695 7.883822 9.659742 4.843554 6.864710 27 C 2.838254 6.471483 8.542992 4.846807 5.615139 28 C 4.892334 8.724883 10.565955 3.518451 7.959418 29 C 4.226365 7.468031 9.551953 3.521239 6.906417 30 C 5.089077 8.545909 10.523555 2.596356 7.985698 31 C 6.487331 9.668079 11.648449 1.163970 9.303089 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933026 2.742839 4.174206 9.418357 2.165306 34 H 4.045906 3.318163 3.932661 11.087490 2.198709 35 H 2.826215 5.329316 7.218627 9.362320 2.845344 36 H 4.087161 5.565236 7.048312 11.108713 2.785481 37 H 3.283412 6.432118 8.037182 10.194960 3.518417 38 H 3.789550 1.955363 4.093503 9.699046 1.947386 39 H 5.312560 3.618572 5.026589 11.573667 2.720136 40 H 7.600213 6.119319 5.845830 15.090239 4.741281 41 H 7.617604 5.381890 5.939584 14.049542 4.727916 42 H 6.399729 3.239110 2.152531 12.829261 4.032851 43 H 3.362963 7.398797 8.745727 7.767973 5.879041 44 H 7.108890 2.106050 2.152872 11.809223 5.000804 45 H 4.118726 8.312845 9.932514 5.643974 7.164546 46 H 2.455530 5.721294 7.879330 5.665598 4.826121 47 H 5.858999 9.678166 11.441973 3.498389 8.941523 48 H 4.854201 7.586974 9.732376 3.503402 7.224504 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847115 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663141 6.170618 5.464746 22 C 3.934239 4.625562 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554168 24 C 4.957893 5.563965 7.076571 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194406 6.714456 8.378520 6.636035 4.748974 27 C 5.233977 5.791968 7.081825 5.410625 4.130384 28 C 7.386267 7.832949 9.479922 7.714784 5.997411 29 C 6.598498 7.055441 8.351336 6.685464 5.518910 30 C 7.568435 7.989993 9.476290 7.744370 6.327922 31 C 8.945428 9.309618 10.775921 9.054210 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771561 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129773 2.887603 3.960046 6.446129 5.647553 43 H 4.968836 5.511729 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093920 7.346990 7.024443 45 H 6.384035 6.906522 8.651692 6.939520 4.881947 46 H 4.577291 5.181796 6.231822 4.653665 3.718299 47 H 8.327269 8.741134 10.466003 8.688290 6.895609 48 H 7.057957 7.474675 8.593907 7.015663 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800899 4.352644 6.837762 4.569120 5.043400 22 C 6.691861 7.346470 1.374757 8.042656 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474388 9.298041 9.216260 25 C 4.952646 4.418289 7.270850 5.637826 5.159938 26 C 9.160851 9.208747 2.518006 10.530107 10.575911 27 C 8.135047 7.619922 2.489249 9.445299 8.997579 28 C 10.354921 10.202240 3.790254 11.718130 11.583958 29 C 9.456148 8.788655 3.771493 10.750177 10.157300 30 C 10.496202 10.022490 4.287725 11.826989 11.402489 31 C 11.842533 11.241086 5.720094 13.159603 12.612419 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139859 4.791174 4.181588 5.135331 35 H 4.588928 3.870991 4.121353 5.613338 5.026836 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571191 4.651744 4.315642 5.534680 5.600019 38 H 4.050796 2.940724 4.957543 5.114393 4.265026 39 H 3.355168 1.083172 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721618 4.830638 7.109789 4.414801 5.398654 43 H 7.612515 8.387923 2.218439 8.951151 9.636121 44 H 5.844301 4.979467 7.978428 6.428706 5.631604 45 H 9.289285 9.603519 2.749891 10.658823 10.943137 46 H 7.369393 6.657690 2.675478 8.636594 8.025453 47 H 11.288145 11.233562 4.665551 12.659237 12.613421 48 H 9.790298 8.865478 4.638583 11.031544 10.203250 21 22 23 24 25 21 C 0.000000 22 C 6.926649 0.000000 23 C 5.116592 8.889541 0.000000 24 C 7.804308 2.546450 9.844818 0.000000 25 C 2.096058 7.722288 5.704809 7.931758 0.000000 26 C 8.866431 3.040588 11.151277 1.406466 9.065466 27 C 7.928746 3.785777 9.802047 1.406135 7.695622 28 C 9.885558 4.426587 12.256477 2.431518 9.867161 29 C 9.051171 4.970840 11.038169 2.431243 8.620555 30 C 9.976761 5.237713 12.213624 2.813532 9.671284 31 C 11.193339 6.646524 13.486265 4.245917 10.733954 32 H 4.986679 4.229907 4.847640 5.704626 6.082910 33 H 3.212806 3.871118 6.152573 4.633061 3.882065 34 H 2.658149 4.642351 5.125873 6.040115 4.151326 35 H 6.441963 4.883771 5.769505 4.927686 6.570756 36 H 6.205532 5.795621 4.359814 6.424046 6.645257 37 H 7.051432 4.633139 5.967353 5.385285 7.643519 38 H 3.709968 5.718067 5.167906 5.629197 3.182081 39 H 4.733813 7.337598 3.378697 7.476989 4.359051 40 H 5.075419 8.535148 2.164662 10.006483 6.379544 41 H 5.829383 9.484966 2.145790 9.896385 5.632464 42 H 1.080850 6.991685 5.196261 8.194220 3.154959 43 H 7.673277 1.079819 9.861363 2.953571 8.536803 44 H 3.140449 8.543302 6.307215 8.497094 1.081039 45 H 9.046866 2.744147 11.396695 2.166607 9.473538 46 H 7.308855 4.047836 8.896053 2.148702 6.968583 47 H 10.748539 5.087278 13.247579 3.414328 10.789987 48 H 9.353641 5.911642 11.188440 3.414062 8.691048 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101091 7.535759 8.417274 33 H 5.733624 4.909808 6.823678 6.145413 7.008906 34 H 7.083193 6.476380 8.293743 7.780487 8.610065 35 H 6.262572 4.725524 7.206760 5.914061 7.064965 36 H 7.717631 6.398425 8.780448 7.641854 8.755377 37 H 6.541054 5.591883 7.645938 6.848146 7.787932 38 H 6.965582 5.254157 7.809371 6.323638 7.537075 39 H 8.870156 7.072750 9.756062 8.149019 9.442420 40 H 11.179343 10.263181 12.416463 11.595529 12.615826 41 H 11.280765 9.549399 12.217304 10.632510 11.929677 42 H 9.188321 8.482250 10.289079 9.661939 10.512514 43 H 2.932049 4.329679 4.271318 5.333235 5.317431 44 H 9.627883 8.110095 10.315986 8.910223 9.992712 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324203 3.271140 0.000000 34 H 9.969290 2.631999 1.779506 0.000000 35 H 8.310308 3.063919 4.262853 4.761370 0.000000 36 H 10.038572 2.504685 4.730626 4.559516 1.776004 37 H 9.102761 2.483430 4.864427 4.903142 1.774367 38 H 8.700181 4.050710 2.602132 3.472969 3.491865 39 H 10.592186 4.314122 4.552821 4.598602 3.559433 40 H 13.975277 4.506072 6.160858 4.660336 6.484496 41 H 13.077557 5.801477 6.627302 6.136239 5.586593 42 H 11.776159 4.948298 3.598869 2.560377 6.873851 43 H 6.655948 5.164323 4.722177 5.433222 5.936489 44 H 10.955840 7.016597 4.777118 5.203772 7.172628 45 H 4.590950 6.867876 5.948250 7.113259 6.724884 46 H 4.608234 5.582585 4.415906 5.965856 3.871665 47 H 2.679506 8.980836 7.715750 9.136420 8.224875 48 H 2.681522 8.061398 6.627442 8.296576 6.131056 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713445 2.454637 0.000000 40 H 4.993426 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536984 5.388227 4.703640 43 H 6.827654 5.588287 6.718536 8.400806 9.375076 44 H 7.335237 8.394378 3.709960 4.758052 7.205003 45 H 8.026174 6.748405 7.500497 9.376267 11.218916 46 H 5.569736 4.982381 4.337256 6.054048 9.507601 47 H 9.765336 8.558203 8.841828 10.813937 13.319394 48 H 7.888255 7.263579 6.398491 8.119467 11.935408 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666841 0.000000 44 H 5.920341 4.170250 9.359241 0.000000 45 H 11.718160 9.245987 2.271319 10.118249 0.000000 46 H 8.531366 7.927046 4.798477 7.359607 4.300288 47 H 13.268179 11.104798 4.721837 11.245017 2.456555 48 H 10.575621 10.055134 6.354241 8.860077 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564485805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3351 3020. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3164 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000119 -0.000000851 -0.000000555 2 9 0.000000110 -0.000000846 -0.000000240 3 9 -0.000000080 -0.000000111 -0.000000138 4 8 -0.000000059 0.000000367 0.000000173 5 7 -0.000000275 -0.000000404 0.000000954 6 7 -0.000000096 -0.000000065 -0.000000217 7 7 -0.000000134 -0.000000077 0.000000956 8 7 -0.000000238 -0.000000614 0.000001433 9 7 -0.000000289 0.000001159 0.000000181 10 6 -0.000000095 -0.000000109 -0.000000005 11 6 0.000000126 -0.000000150 -0.000000401 12 6 -0.000000017 -0.000000452 0.000000320 13 6 -0.000000094 -0.000000074 -0.000000125 14 6 0.000000160 0.000000274 -0.000000777 15 6 0.000000318 -0.000000131 -0.000000618 16 6 0.000000273 -0.000000407 -0.000000213 17 6 0.000000056 0.000000280 0.000000221 18 6 -0.000000028 -0.000000127 -0.000000627 19 6 0.000000086 -0.000000503 -0.000000056 20 6 0.000000062 0.000000336 -0.000000031 21 6 -0.000000116 -0.000000637 0.000000896 22 6 0.000000205 -0.000000579 -0.000000368 23 6 0.000000054 -0.000000070 -0.000000142 24 6 0.000000060 0.000000133 -0.000000269 25 6 -0.000000441 0.000000075 0.000001353 26 6 0.000000151 -0.000000041 -0.000000286 27 6 -0.000000061 0.000000613 -0.000000183 28 6 0.000000053 0.000000228 -0.000000208 29 6 -0.000000114 0.000000876 -0.000000032 30 6 -0.000000157 0.000000656 -0.000000027 31 6 0.000000226 0.000001078 -0.000000116 32 1 0.000000194 -0.000000448 -0.000000607 33 1 -0.000000058 -0.000000393 0.000000375 34 1 0.000000035 -0.000000746 0.000000200 35 1 0.000000091 0.000000526 -0.000000646 36 1 0.000000184 0.000000308 -0.000000794 37 1 0.000000243 0.000000173 -0.000001111 38 1 -0.000000139 0.000000338 0.000000451 39 1 -0.000000130 0.000000597 0.000000135 40 1 0.000000101 -0.000000794 -0.000000238 41 1 -0.000000098 0.000000604 0.000000067 42 1 -0.000000087 -0.000000997 0.000000839 43 1 0.000000258 -0.000000803 -0.000000459 44 1 -0.000000382 0.000000161 0.000001589 45 1 0.000000132 -0.000000382 -0.000000424 46 1 -0.000000050 0.000000704 -0.000000060 47 1 0.000000070 0.000000116 -0.000000265 48 1 -0.000000130 0.000001209 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001589 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000048 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 Trust test= 0.00D+00 RLast= 9.50D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.29925967D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90972 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 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A40 2.04030 -0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 -0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 -0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 -0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 -0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 -0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 -0.00001 -0.00001 3.13390 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78353 D6 -0.70597 0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 -0.00000 -0.00000 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3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D30 -0.90671 0.00000 0.00000 -0.00000 -0.00000 -0.90671 D31 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D32 -2.97089 0.00000 0.00000 -0.00000 -0.00000 -2.97089 D33 -2.97440 0.00000 0.00000 0.00000 0.00000 -2.97440 D34 -0.80319 -0.00000 0.00000 -0.00000 -0.00000 -0.80319 D35 1.24461 0.00000 0.00000 0.00000 0.00000 1.24461 D36 1.18753 0.00000 0.00000 -0.00000 -0.00000 1.18753 D37 -2.92445 -0.00000 0.00000 -0.00000 -0.00000 -2.92445 D38 -0.87665 0.00000 0.00000 -0.00000 -0.00000 -0.87665 D39 1.15717 0.00000 0.00000 0.00000 0.00000 1.15717 D40 -0.92874 0.00000 0.00000 0.00000 0.00000 -0.92873 D41 -3.02844 0.00000 0.00000 0.00000 0.00000 -3.02844 D42 -3.07933 -0.00000 0.00000 0.00000 0.00000 -3.07933 D43 1.11795 -0.00000 0.00000 0.00000 0.00000 1.11795 D44 -0.98176 -0.00000 0.00000 0.00000 0.00000 -0.98175 D45 -0.97061 -0.00000 0.00000 0.00000 0.00000 -0.97061 D46 -3.05652 0.00000 0.00000 0.00000 0.00000 -3.05652 D47 1.12697 -0.00000 0.00000 0.00000 0.00000 1.12697 D48 -3.09135 0.00000 0.00000 0.00000 0.00000 -3.09134 D49 0.05740 0.00000 0.00000 0.00000 0.00000 0.05740 D50 1.13564 0.00000 0.00000 0.00000 0.00000 1.13564 D51 -1.99880 0.00000 0.00000 0.00000 0.00000 -1.99880 D52 -0.97974 -0.00000 0.00000 0.00000 0.00000 -0.97974 D53 2.16900 -0.00000 0.00000 0.00000 0.00000 2.16900 D54 1.12591 0.00000 0.00000 -0.00000 -0.00000 1.12591 D55 -0.97779 0.00000 0.00000 -0.00000 -0.00000 -0.97779 D56 -3.06642 0.00000 0.00000 -0.00000 -0.00000 -3.06642 D57 -1.07871 -0.00000 0.00000 0.00000 0.00000 -1.07871 D58 3.10078 -0.00000 0.00000 -0.00000 -0.00000 3.10078 D59 1.01215 -0.00000 0.00000 -0.00000 -0.00000 1.01215 D60 -3.12148 0.00000 0.00000 -0.00000 -0.00000 -3.12149 D61 1.05801 0.00000 0.00000 -0.00000 -0.00000 1.05801 D62 -1.03062 0.00000 0.00000 -0.00000 -0.00000 -1.03063 D63 1.96625 0.00000 0.00000 0.00000 0.00000 1.96625 D64 -1.21101 0.00000 0.00000 0.00000 0.00000 -1.21101 D65 -2.13186 0.00000 0.00000 0.00000 0.00000 -2.13186 D66 0.97406 0.00000 0.00000 0.00000 0.00000 0.97406 D67 -0.07107 0.00000 0.00000 0.00000 0.00000 -0.07107 D68 3.03486 0.00000 0.00000 0.00000 0.00000 3.03486 D69 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D70 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D71 3.13616 0.00000 0.00000 -0.00000 -0.00000 3.13616 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D74 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D75 0.00426 -0.00000 0.00000 0.00000 0.00000 0.00426 D76 -3.12930 0.00000 0.00000 0.00000 0.00000 -3.12930 D77 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 D78 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D79 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D80 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D81 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D82 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D83 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00825 -0.00000 0.00000 0.00000 0.00000 -0.00825 D85 0.00109 -0.00000 0.00000 0.00000 0.00000 0.00110 D86 -3.13631 0.00000 0.00000 0.00001 0.00001 -3.13630 D87 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D88 0.00084 0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05556 0.00000 0.00000 0.00007 0.00007 -3.05549 D90 0.08701 0.00000 0.00000 0.00007 0.00007 0.08708 D91 0.09064 0.00000 0.00000 0.00008 0.00008 0.09072 D92 -3.04997 0.00000 0.00000 0.00008 0.00008 -3.04989 D93 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 0.00000 0.00000 0.00001 0.00001 -3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00401 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 0.00000 0.00000 -0.00001 -0.00001 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.059286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801141 2.573674 2 9 0 -3.571809 -1.088424 1.762078 3 9 0 -7.055755 -1.114356 -1.388146 4 8 0 -0.881491 0.248935 -1.298832 5 7 0 -2.097694 2.061159 0.693422 6 7 0 1.545449 -1.031316 0.247034 7 7 0 -1.780919 2.763219 -0.430104 8 7 0 -3.429267 3.811264 0.714011 9 7 0 8.644186 1.043187 -1.642076 10 6 0 -1.567084 -0.226788 -0.158140 11 6 0 -0.895876 -1.588492 0.252280 12 6 0 -1.417773 0.807716 0.993747 13 6 0 -3.056455 -0.467855 -0.479198 14 6 0 -0.813847 -2.555123 -0.943445 15 6 0 0.473756 -1.417739 0.869469 16 6 0 -3.985248 -0.883649 0.479319 17 6 0 -3.549056 -0.283568 -1.777166 18 6 0 2.657254 -1.002421 1.071297 19 6 0 -5.327665 -1.107727 0.209042 20 6 0 -4.888877 -0.495678 -2.100925 21 6 0 -3.082336 2.703246 1.354387 22 6 0 2.414600 -1.387434 2.368541 23 6 0 -5.757330 -0.904318 -1.097020 24 6 0 3.950184 -0.573005 0.507602 25 6 0 -2.610167 3.797925 -0.369618 26 6 0 5.138498 -0.616854 1.258689 27 6 0 4.007930 -0.103691 -0.816643 28 6 0 6.344645 -0.202564 0.711583 29 6 0 5.210068 0.312455 -1.373779 30 6 0 6.390325 0.267285 -0.612925 31 6 0 7.633465 0.695280 -1.181391 32 1 0 -1.542250 -2.027666 1.017406 33 1 0 -0.355613 1.018412 1.134287 34 1 0 -1.835895 0.425662 1.924256 35 1 0 -0.157224 -2.147945 -1.712948 36 1 0 -1.803882 -2.721151 -1.375098 37 1 0 -0.415029 -3.519418 -0.617059 38 1 0 -1.049490 1.210150 -1.366285 39 1 0 -2.849500 0.027219 -2.543518 40 1 0 -6.008122 -1.427813 0.988362 41 1 0 -5.258934 -0.349825 -3.109121 42 1 0 -3.501922 2.336908 2.280660 43 1 0 3.102666 -1.446895 3.198625 44 1 0 -2.616095 4.564906 -1.131425 45 1 0 5.127391 -0.983438 2.279582 46 1 0 3.094372 -0.069919 -1.398024 47 1 0 7.254729 -0.242002 1.300103 48 1 0 5.242788 0.674105 -2.395794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782202 4.697070 0.000000 4 O 4.676222 4.288999 6.323613 0.000000 5 N 5.154887 3.637982 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755651 3.149409 4.799496 7 N 6.022558 4.779969 6.616444 2.808075 1.362184 8 N 7.241515 5.012554 6.467782 4.820050 2.199176 9 N 9.388878 12.859338 15.849531 9.564893 11.039874 10 C 3.913956 2.906643 5.694401 1.413339 2.498280 11 C 2.854687 3.112905 6.392176 2.404639 3.867677 12 C 3.742961 2.970783 6.415187 2.419866 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947910 14 C 3.923029 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155935 7.866537 3.052216 4.329674 16 C 5.260098 1.363208 3.601203 3.752050 3.504368 17 C 6.303253 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267838 10.020176 4.439157 5.669025 19 C 6.559980 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704944 21 C 6.039659 3.844809 6.154969 4.231659 1.348581 22 C 1.725638 6.024476 10.191904 5.195338 5.921117 23 C 7.526504 3.603448 1.347137 5.014432 5.039114 24 C 4.000754 7.643281 11.181128 5.223396 6.599256 25 C 7.163516 5.417129 6.703070 4.055501 2.099770 26 C 4.730119 8.737576 12.488117 6.597785 7.736521 27 C 4.997735 8.066719 11.124441 4.925778 6.651731 28 C 6.107512 10.011211 13.594519 7.514163 8.740587 29 C 6.318622 9.429604 12.348539 6.092351 7.793245 30 C 6.798876 10.330668 13.539090 7.304116 8.773312 31 C 8.227312 11.721936 14.801714 8.527455 10.003800 32 H 2.781434 2.357080 6.084370 3.314283 4.139080 33 H 3.353846 3.895741 7.470159 2.605515 2.077626 34 H 3.475204 2.309146 6.371075 3.366068 2.063575 35 H 4.395668 4.985759 6.983090 2.537929 5.222317 36 H 4.792828 3.953889 5.492189 3.110954 5.218773 37 H 3.807225 4.640613 7.104798 3.857834 5.974242 38 H 5.275996 4.629492 6.440421 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896140 40 H 6.953445 2.578652 2.616024 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774691 5.501420 42 H 5.941738 3.465070 6.164502 4.902963 2.137105 43 H 2.458086 6.836724 11.150900 6.243113 6.754720 44 H 8.099239 6.422296 7.213217 4.654512 3.141266 45 H 4.460954 8.715212 12.723931 7.101440 7.999208 46 H 4.925314 7.447252 10.203726 3.989861 5.989423 47 H 6.807332 10.869396 14.586900 8.555323 9.650929 48 H 7.140769 9.904117 12.468685 6.236256 8.083925 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633110 10.635328 12.608793 0.000000 10 C 3.240262 3.009955 4.531471 10.396391 0.000000 11 C 2.504105 4.492921 5.982359 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404135 1.555421 13 C 4.692806 3.474082 4.457981 11.854980 1.542536 14 C 3.050493 5.429872 7.079439 10.143486 2.570061 15 C 1.298182 4.924719 6.526885 8.894940 2.576698 16 C 5.537543 4.357266 4.733540 12.950507 2.585602 17 C 5.532675 3.771445 4.794576 12.265956 2.559820 18 C 1.384324 6.010958 7.768201 6.884059 4.467455 19 C 6.873644 5.288870 5.296733 14.257128 3.879799 20 C 6.870253 4.803276 5.348278 13.628002 3.857593 21 C 6.048932 2.209455 1.325951 12.216624 3.628887 22 C 2.320137 6.531670 7.994668 7.797481 4.856442 23 C 7.426519 5.450454 5.562052 14.542817 4.347263 24 C 2.461847 6.697404 8.586077 5.409885 5.568063 25 C 6.400857 1.327376 1.358438 11.656251 4.163058 26 C 3.755692 7.883860 9.659788 4.843555 6.864721 27 C 2.838258 6.471426 8.542931 4.846807 5.615119 28 C 4.892332 8.724912 10.565991 3.518451 7.959426 29 C 4.226367 7.467975 9.551891 3.521239 6.906399 30 C 5.089078 8.545896 10.523542 2.596356 7.985694 31 C 6.487331 9.668062 11.648431 1.163970 9.303084 32 H 3.334677 5.010472 6.143776 10.966607 2.150741 33 H 2.933025 2.742839 4.174207 9.418343 2.165306 34 H 4.045905 3.318163 3.932662 11.087478 2.198709 35 H 2.826214 5.329315 7.218626 9.362327 2.845344 36 H 4.087159 5.565237 7.048311 11.108719 2.785482 37 H 3.283411 6.432118 8.037181 10.194970 3.518417 38 H 3.789549 1.955363 4.093502 9.699036 1.947386 39 H 5.312557 3.618575 5.026591 11.573661 2.720136 40 H 7.600212 6.119318 5.845827 15.090235 4.741281 41 H 7.617601 5.381893 5.939586 14.049536 4.727915 42 H 6.399728 3.239110 2.152532 12.829244 4.032849 43 H 3.362963 7.398793 8.745724 7.767969 5.879039 44 H 7.108889 2.106050 2.152872 11.809200 5.000804 45 H 4.118720 8.312916 9.932602 5.643975 7.164566 46 H 2.455537 5.721188 7.879222 5.665599 4.826085 47 H 5.858997 9.678218 11.442038 3.498389 8.941538 48 H 4.854206 7.586883 9.732276 3.503402 7.224477 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662134 1.400478 3.651906 4.947124 18 C 3.693102 4.459647 5.944432 4.303325 2.231790 19 C 4.457999 4.424019 2.457947 4.878292 5.847115 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941079 2.548306 3.663140 6.170618 5.464746 22 C 3.934240 4.625562 6.236000 4.770285 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563963 7.076569 5.360067 3.595841 25 C 5.686742 3.495986 4.290462 6.627010 6.184583 26 C 6.194402 6.714483 8.378527 6.636015 4.748972 27 C 5.233980 5.791928 7.081810 5.410650 4.130385 28 C 7.386264 7.832969 9.479927 7.714769 5.997409 29 C 6.598501 7.055404 8.351321 6.685487 5.518911 30 C 7.568435 7.989985 9.476285 7.744373 6.327921 31 C 8.945429 9.309607 10.775916 9.054215 7.741597 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158977 2.587047 34 H 2.781358 1.089329 2.839847 4.260677 3.137704 35 H 2.172721 4.201323 3.570768 1.090451 2.756848 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796262 3.771562 39 H 3.774077 3.895031 2.132920 3.656858 4.977993 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645315 5.738288 3.432396 5.414083 7.059274 42 H 5.129772 2.887602 3.960045 6.446128 5.647552 43 H 4.968837 5.511726 7.240144 5.807235 3.512405 44 H 6.537438 4.479823 5.093918 7.346989 7.024443 45 H 6.384027 6.906575 8.651707 6.939482 4.881942 46 H 4.577297 5.181724 6.231795 4.653714 3.718302 47 H 8.327264 8.741170 10.466014 8.688265 6.895607 48 H 7.057963 7.474618 8.593885 7.015701 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866496 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201455 2.429627 0.000000 21 C 3.800897 4.352645 6.837762 4.569118 5.043401 22 C 6.691863 7.346469 1.374757 8.042658 8.608841 23 C 2.371823 2.392572 8.690019 1.389886 1.388893 24 C 7.941561 7.844905 1.474387 9.298039 9.216257 25 C 4.952643 4.418290 7.270851 5.637824 5.159939 26 C 9.160860 9.208751 2.518006 10.530113 10.575913 27 C 8.135033 7.619908 2.489249 9.445287 8.997567 28 C 10.354927 10.202242 3.790253 11.718135 11.583960 29 C 9.456134 8.788641 3.771493 10.750165 10.157288 30 C 10.496198 10.022484 4.287724 11.826985 11.402484 31 C 11.842529 11.241080 5.720094 13.159598 12.612413 32 H 2.750737 3.857302 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902043 4.139861 4.791174 4.181590 5.135333 35 H 4.588927 3.870988 4.121350 5.613338 5.026833 36 H 3.402005 3.024748 5.370345 4.186846 3.872564 37 H 4.571192 4.651742 4.315639 5.534681 5.600016 38 H 4.050794 2.940722 4.957543 5.114391 4.265025 39 H 3.355168 1.083172 6.667187 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975957 3.404313 1.083824 42 H 3.721615 4.830638 7.109790 4.414799 5.398655 43 H 7.612516 8.387922 2.218439 8.951152 9.636120 44 H 5.844299 4.979468 7.978429 6.428704 5.631605 45 H 9.289301 9.603528 2.749890 10.658836 10.943143 46 H 7.369369 6.657667 2.675478 8.636574 8.025434 47 H 11.288157 11.233569 4.665551 12.659247 12.613426 48 H 9.790277 8.865459 4.638583 11.031526 10.203233 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116592 8.889542 0.000000 24 C 7.804306 2.546449 9.844816 0.000000 25 C 2.096058 7.722289 5.704808 7.931756 0.000000 26 C 8.866472 3.040589 11.151281 1.406466 9.065510 27 C 7.928691 3.785774 9.802036 1.406135 7.695560 28 C 9.885590 4.426587 12.256479 2.431518 9.867196 29 C 9.051117 4.970837 11.038158 2.431243 8.620493 30 C 9.976749 5.237711 12.213620 2.813531 9.671270 31 C 11.193324 6.646523 13.486260 4.245917 10.733936 32 H 4.986678 4.229909 4.847639 5.704627 6.082910 33 H 3.212807 3.871119 6.152574 4.633058 3.882066 34 H 2.658149 4.642351 5.125875 6.040112 4.151326 35 H 6.441963 4.883770 5.769503 4.927684 6.570756 36 H 6.205532 5.795621 4.359812 6.424045 6.645257 37 H 7.051431 4.633137 5.967352 5.385285 7.643518 38 H 3.709967 5.718067 5.167904 5.629195 3.182080 39 H 4.733815 7.337597 3.378697 7.476985 4.359053 40 H 5.075417 8.535150 2.164661 10.006482 6.379541 41 H 5.829386 9.484964 2.145790 9.896381 5.632466 42 H 1.080850 6.991687 5.196261 8.194218 3.154959 43 H 7.673274 1.079819 9.861363 2.953570 8.536800 44 H 3.140449 8.543303 6.307214 8.497092 1.081039 45 H 9.046946 2.744150 11.396703 2.166607 9.473621 46 H 7.308757 4.047832 8.896035 2.148702 6.968472 47 H 10.748597 5.087280 13.247586 3.414329 10.790048 48 H 9.353553 5.911639 11.188424 3.414062 8.690946 26 27 28 29 30 26 C 0.000000 27 C 2.418372 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153853 8.101088 7.535763 8.417275 33 H 5.733657 4.909760 6.823702 6.145370 7.008896 34 H 7.083219 6.476344 8.293761 7.780453 8.610057 35 H 6.262550 4.725552 7.206743 5.914086 7.064968 36 H 7.717612 6.398447 8.780433 7.641875 8.755380 37 H 6.541022 5.591922 7.645914 6.848181 7.787938 38 H 6.965604 5.254121 7.809387 6.323605 7.537068 39 H 8.870160 7.072736 9.756064 8.149005 9.442414 40 H 11.179351 10.263170 12.416469 11.595518 12.615822 41 H 11.280765 9.549388 12.217304 10.632499 11.929671 42 H 9.188362 8.482198 10.289110 9.661888 10.512503 43 H 2.932053 4.329674 4.271319 5.333229 5.317427 44 H 9.627928 8.110031 10.316022 8.910157 9.992697 45 H 1.084772 3.407896 2.133094 3.877270 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411409 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820534 0.000000 33 H 8.324191 3.271140 0.000000 34 H 9.969279 2.632000 1.779506 0.000000 35 H 8.310313 3.063919 4.262853 4.761370 0.000000 36 H 10.038578 2.504685 4.730626 4.559516 1.776004 37 H 9.102769 2.483430 4.864426 4.903142 1.774367 38 H 8.700172 4.050710 2.602132 3.472970 3.491864 39 H 10.592179 4.314121 4.552822 4.598604 3.559429 40 H 13.975273 4.506072 6.160858 4.660338 6.484495 41 H 13.077551 5.801476 6.627303 6.136242 5.586589 42 H 11.776145 4.948296 3.598870 2.560377 6.873850 43 H 6.655944 5.164325 4.722174 5.433220 5.936489 44 H 10.955820 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867868 5.948314 7.113310 6.724844 46 H 4.608235 5.582592 4.415819 5.965792 3.871723 47 H 2.679506 8.980832 7.715792 9.136454 8.224849 48 H 2.681522 8.061404 6.627376 8.296524 6.131098 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164185 4.713442 2.454636 0.000000 40 H 4.993426 6.183436 6.090259 4.956631 0.000000 41 H 4.535131 6.302390 4.815643 2.503486 4.302640 42 H 6.467756 7.226496 4.536983 5.388229 4.703637 43 H 6.827655 5.588289 6.718534 8.400804 9.375078 44 H 7.335237 8.394377 3.709959 4.758055 7.205000 45 H 8.026137 6.748344 7.500536 9.376274 11.218930 46 H 5.569780 4.982454 4.337185 6.054024 9.507582 47 H 9.765311 8.558163 8.841856 10.813943 13.319405 48 H 7.888291 7.263637 6.398437 8.119447 11.935391 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531267 7.666838 0.000000 44 H 5.920343 4.170250 9.359237 0.000000 45 H 11.718163 9.246066 2.271331 10.118334 0.000000 46 H 8.531349 7.926955 4.798470 7.359491 4.300287 47 H 13.268182 11.104855 4.721840 11.245082 2.456557 48 H 10.575606 10.055052 6.354234 8.859967 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6568590267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2654. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2321 1856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2654. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1452 732. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000335 -0.000000706 -0.000000656 2 9 0.000000139 -0.000000858 -0.000000178 3 9 0.000000203 -0.000000065 -0.000000098 4 8 -0.000000071 0.000000345 -0.000000014 5 7 0.000000027 -0.000000246 0.000000458 6 7 0.000000459 0.000000176 -0.000000420 7 7 -0.000000397 0.000000128 0.000000924 8 7 -0.000000451 -0.000000245 0.000001277 9 7 0.000000097 0.000001279 0.000000003 10 6 0.000000183 -0.000000028 0.000000123 11 6 0.000000083 -0.000000125 -0.000000549 12 6 -0.000000038 -0.000000408 0.000000335 13 6 0.000000224 -0.000000077 0.000000036 14 6 0.000000175 0.000000137 -0.000000815 15 6 -0.000000228 -0.000000402 -0.000000194 16 6 -0.000000317 -0.000000592 0.000000097 17 6 -0.000000191 0.000000367 -0.000000267 18 6 0.000000388 -0.000000154 0.000000081 19 6 0.000000036 -0.000000439 -0.000000378 20 6 -0.000000279 0.000000243 0.000000092 21 6 -0.000000191 -0.000000844 0.000001158 22 6 0.000000184 -0.000000573 -0.000000765 23 6 0.000000107 -0.000000093 0.000000038 24 6 0.000000054 0.000000137 -0.000000248 25 6 0.000000010 -0.000000439 0.000001433 26 6 -0.000000129 0.000000015 -0.000000443 27 6 -0.000000007 0.000000481 0.000000041 28 6 -0.000000114 0.000000193 -0.000000054 29 6 -0.000000154 0.000000807 -0.000000032 30 6 0.000000066 0.000000754 -0.000000167 31 6 -0.000000367 0.000000868 0.000000148 32 1 0.000000188 -0.000000454 -0.000000528 33 1 -0.000000059 -0.000000402 0.000000368 34 1 -0.000000042 -0.000000821 0.000000288 35 1 0.000000128 0.000000596 -0.000000691 36 1 0.000000109 0.000000304 -0.000000825 37 1 0.000000234 0.000000148 -0.000001087 38 1 -0.000000130 0.000000430 0.000000486 39 1 0.000000018 0.000000631 0.000000099 40 1 0.000000214 -0.000000768 -0.000000289 41 1 -0.000000040 0.000000613 0.000000093 42 1 -0.000000222 -0.000001010 0.000001053 43 1 0.000000082 -0.000000813 -0.000000721 44 1 -0.000000425 0.000000174 0.000001627 45 1 0.000000168 -0.000000301 -0.000000492 46 1 -0.000000019 0.000000700 -0.000000128 47 1 0.000000080 0.000000148 -0.000000259 48 1 -0.000000120 0.000001187 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001627 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000080 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -1.55D-11 DEPred=-2.06D-11 R= 7.51D-01 Trust test= 7.51D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.19955428D-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: 0.49538 0.50462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 -0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 -0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 -0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 -0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 -0.00000 0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90972 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 -0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 -0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 -0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 -0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 -0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 -0.00000 0.00000 -0.00000 2.62442 R46 2.04731 0.00000 -0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 -0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 -0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 -0.00000 0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 -0.00000 0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 0.00000 1.87876 A3 2.09993 0.00000 -0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 -0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 -0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 -0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 -0.00000 0.00000 1.90826 A14 1.92918 -0.00000 -0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 0.00000 -0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 -0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 0.00000 1.95483 A22 1.89063 0.00000 -0.00000 0.00000 -0.00000 1.89063 A23 1.87405 0.00000 -0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 -0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 -0.00000 -0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 -0.00000 -0.00000 -0.00000 1.92375 A31 1.93251 0.00000 -0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 0.00000 -0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 -0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 -0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 0.00000 -0.00000 0.00000 0.00000 2.04030 A41 2.16186 -0.00000 -0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 -0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 -0.00000 -0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 -0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 0.00000 -0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 -0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 -0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 -0.00000 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D115 3.14017 0.00000 -0.00000 0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 -0.00000 0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00275 0.00000 0.00000 -0.00000 0.00000 -0.00275 D121 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.598973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801150 2.573667 2 9 0 -3.571807 -1.088431 1.762076 3 9 0 -7.055757 -1.114352 -1.388144 4 8 0 -0.881493 0.248940 -1.298832 5 7 0 -2.097695 2.061158 0.693428 6 7 0 1.545450 -1.031313 0.247031 7 7 0 -1.780920 2.763221 -0.430096 8 7 0 -3.429269 3.811262 0.714023 9 7 0 8.644190 1.043178 -1.642077 10 6 0 -1.567085 -0.226786 -0.158141 11 6 0 -0.895876 -1.588491 0.252274 12 6 0 -1.417773 0.807714 0.993749 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813846 -2.555118 -0.943454 15 6 0 0.473756 -1.417740 0.869464 16 6 0 -3.985248 -0.883652 0.479319 17 6 0 -3.549058 -0.283561 -1.777165 18 6 0 2.657254 -1.002421 1.071296 19 6 0 -5.327664 -1.107729 0.209042 20 6 0 -4.888880 -0.495670 -2.100924 21 6 0 -3.082337 2.703243 1.354396 22 6 0 2.414600 -1.387442 2.368536 23 6 0 -5.757331 -0.904315 -1.097018 24 6 0 3.950184 -0.573005 0.507602 25 6 0 -2.610169 3.797927 -0.369606 26 6 0 5.138492 -0.616817 1.258702 27 6 0 4.007939 -0.103727 -0.816655 28 6 0 6.344639 -0.202529 0.711596 29 6 0 5.210077 0.312417 -1.373792 30 6 0 6.390327 0.267281 -0.612926 31 6 0 7.633469 0.695273 -1.181392 32 1 0 -1.542249 -2.027669 1.017398 33 1 0 -0.355614 1.018409 1.134289 34 1 0 -1.835896 0.425656 1.924257 35 1 0 -0.157223 -2.147937 -1.712956 36 1 0 -1.803881 -2.721145 -1.375108 37 1 0 -0.415028 -3.519415 -0.617072 38 1 0 -1.049491 1.210156 -1.366282 39 1 0 -2.849504 0.027230 -2.543517 40 1 0 -6.008121 -1.427819 0.988361 41 1 0 -5.258938 -0.349813 -3.109119 42 1 0 -3.501922 2.336902 2.280667 43 1 0 3.102666 -1.446911 3.198620 44 1 0 -2.616098 4.564910 -1.131411 45 1 0 5.127379 -0.983368 2.279607 46 1 0 3.094386 -0.069981 -1.398047 47 1 0 7.254718 -0.241939 1.300127 48 1 0 5.242803 0.674037 -2.395817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676224 4.288999 6.323613 0.000000 5 N 5.154889 3.637984 6.244932 2.955060 0.000000 6 N 2.575969 5.337129 8.755653 3.149412 4.799496 7 N 6.022559 4.779971 6.616444 2.808074 1.362184 8 N 7.241517 5.012557 6.467781 4.820050 2.199176 9 N 9.388879 12.859340 15.849535 9.564898 11.039881 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404639 3.867677 12 C 3.742962 2.970784 6.415186 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947910 14 C 3.923028 4.132483 6.421449 2.827298 5.063364 15 C 1.768805 4.155934 7.866537 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752050 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702431 18 C 2.554503 6.267837 10.020177 4.439160 5.669025 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039660 3.844812 6.154967 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195341 5.921118 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643280 11.181129 5.223399 6.599257 25 C 7.163517 5.417131 6.703070 4.055501 2.099770 26 C 4.730119 8.737569 12.488116 6.597782 7.736504 27 C 4.997736 8.066725 11.124447 4.925790 6.651755 28 C 6.107512 10.011206 13.594519 7.514162 8.740573 29 C 6.318623 9.429610 12.348545 6.092362 7.793268 30 C 6.798876 10.330669 13.539094 7.304120 8.773317 31 C 8.227312 11.721937 14.801717 8.527460 10.003806 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353848 3.895741 7.470158 2.605516 2.077627 34 H 3.475206 2.309145 6.371073 3.366068 2.063576 35 H 4.395667 4.985759 6.983092 2.537930 5.222317 36 H 4.792828 3.953889 5.492190 3.110952 5.218773 37 H 3.807224 4.640612 7.104798 3.857835 5.974242 38 H 5.275997 4.629493 6.440423 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896138 40 H 6.953443 2.578651 2.616024 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774691 5.501418 42 H 5.941740 3.465072 6.164501 4.902964 2.137105 43 H 2.458085 6.836722 11.150899 6.243117 6.754724 44 H 8.099240 6.422298 7.213217 4.654512 3.141266 45 H 4.460954 8.715200 12.723928 7.101433 7.999175 46 H 4.925315 7.447264 10.203735 3.989883 5.989468 47 H 6.807331 10.869388 14.586898 8.555318 9.650905 48 H 7.140770 9.904127 12.468693 6.236272 8.083963 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635336 12.608803 0.000000 10 C 3.240263 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474082 4.457981 11.854983 1.542536 14 C 3.050494 5.429871 7.079439 10.143484 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733541 12.950510 2.585603 17 C 5.532678 3.771444 4.794575 12.265961 2.559821 18 C 1.384324 6.010959 7.768201 6.884059 4.467456 19 C 6.873644 5.288870 5.296734 14.257130 3.879799 20 C 6.870255 4.803275 5.348276 13.628007 3.857593 21 C 6.048932 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531672 7.994670 7.797482 4.856443 23 C 7.426521 5.450454 5.562051 14.542821 4.347263 24 C 2.461847 6.697406 8.586078 5.409885 5.568064 25 C 6.400857 1.327376 1.358438 11.656261 4.163058 26 C 3.755693 7.883842 9.659766 4.843555 6.864716 27 C 2.838256 6.471453 8.542960 4.846807 5.615129 28 C 4.892333 8.724898 10.565973 3.518451 7.959423 29 C 4.226366 7.468002 9.551920 3.521239 6.906408 30 C 5.089077 8.545901 10.523548 2.596356 7.985696 31 C 6.487331 9.668070 11.648439 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933025 2.742839 4.174207 9.418349 2.165306 34 H 4.045905 3.318163 3.932662 11.087483 2.198709 35 H 2.826215 5.329315 7.218626 9.362324 2.845344 36 H 4.087161 5.565235 7.048311 11.108717 2.785481 37 H 3.283413 6.432118 8.037181 10.194966 3.518417 38 H 3.789549 1.955363 4.093502 9.699041 1.947386 39 H 5.312560 3.618573 5.026589 11.573666 2.720136 40 H 7.600212 6.119319 5.845828 15.090237 4.741281 41 H 7.617604 5.381892 5.939583 14.049542 4.727916 42 H 6.399728 3.239110 2.152531 12.829252 4.032850 43 H 3.362963 7.398798 8.745729 7.767971 5.879041 44 H 7.108889 2.106050 2.152872 11.809211 5.000803 45 H 4.118723 8.312882 9.932560 5.643975 7.164557 46 H 2.455533 5.721239 7.879273 5.665598 4.826102 47 H 5.858998 9.678193 11.442007 3.498389 8.941531 48 H 4.854203 7.586926 9.732323 3.503402 7.224490 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507792 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459647 5.944433 4.303326 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847114 20 C 4.761919 4.829533 2.447150 4.710304 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554167 24 C 4.957893 5.563964 7.076570 5.360067 3.595841 25 C 5.686742 3.495985 4.290462 6.627009 6.184583 26 C 6.194404 6.714470 8.378524 6.636025 4.748973 27 C 5.233978 5.791946 7.081818 5.410638 4.130384 28 C 7.386266 7.832959 9.479925 7.714776 5.997410 29 C 6.598500 7.055421 8.351329 6.685476 5.518911 30 C 7.568435 7.989988 9.476288 7.744372 6.327921 31 C 8.945428 9.309611 10.775919 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482975 41 H 5.645316 5.738287 3.432396 5.414085 7.059276 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968837 5.511730 7.240144 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384031 6.906549 8.651700 6.939501 4.881945 46 H 4.577294 5.181758 6.231809 4.653691 3.718301 47 H 8.327267 8.741152 10.466009 8.688278 6.895608 48 H 7.057960 7.474644 8.593896 7.015683 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800897 4.352643 6.837762 4.569118 5.043399 22 C 6.691862 7.346470 1.374757 8.042656 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844908 1.474387 9.298040 9.216260 25 C 4.952645 4.418289 7.270851 5.637825 5.159938 26 C 9.160855 9.208750 2.518006 10.530110 10.575913 27 C 8.135039 7.619916 2.489249 9.445293 8.997574 28 C 10.354924 10.202242 3.790253 11.718132 11.583961 29 C 9.456141 8.788649 3.771493 10.750171 10.157295 30 C 10.496200 10.022488 4.287725 11.826987 11.402489 31 C 11.842531 11.241084 5.720094 13.159601 12.612418 32 H 2.750737 3.857303 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902042 4.139860 4.791174 4.181588 5.135331 35 H 4.588929 3.870991 4.121352 5.613339 5.026836 36 H 3.402006 3.024749 5.370347 4.186847 3.872565 37 H 4.571192 4.651743 4.315641 5.534680 5.600018 38 H 4.050795 2.940724 4.957544 5.114392 4.265026 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721616 4.830637 7.109790 4.414799 5.398653 43 H 7.612515 8.387924 2.218439 8.951151 9.636121 44 H 5.844300 4.979467 7.978429 6.428705 5.631604 45 H 9.289292 9.603525 2.749890 10.658829 10.943141 46 H 7.369381 6.657680 2.675478 8.636584 8.025445 47 H 11.288151 11.233567 4.665551 12.659242 12.613425 48 H 9.790288 8.865470 4.638583 11.031535 10.203243 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116591 8.889541 0.000000 24 C 7.804307 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704808 7.931757 0.000000 26 C 8.866452 3.040589 11.151279 1.406465 9.065489 27 C 7.928717 3.785776 9.802043 1.406135 7.695590 28 C 9.885574 4.426587 12.256479 2.431518 9.867179 29 C 9.051143 4.970838 11.038165 2.431243 8.620523 30 C 9.976754 5.237712 12.213623 2.813532 9.671277 31 C 11.193330 6.646524 13.486264 4.245917 10.733944 32 H 4.986679 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871120 6.152573 4.633059 3.882066 34 H 2.658149 4.642352 5.125873 6.040113 4.151326 35 H 6.441963 4.883770 5.769505 4.927685 6.570756 36 H 6.205531 5.795621 4.359813 6.424046 6.645256 37 H 7.051432 4.633137 5.967353 5.385286 7.643518 38 H 3.709967 5.718069 5.167906 5.629197 3.182080 39 H 4.733813 7.337599 3.378697 7.476989 4.359051 40 H 5.075418 8.535148 2.164661 10.006482 6.379543 41 H 5.829383 9.484966 2.145790 9.896384 5.632465 42 H 1.080850 6.991688 5.196260 8.194218 3.154959 43 H 7.673278 1.079819 9.861362 2.953570 8.536805 44 H 3.140449 8.543305 6.307215 8.497093 1.081039 45 H 9.046908 2.744149 11.396699 2.166607 9.473581 46 H 7.308804 4.047834 8.896045 2.148702 6.968525 47 H 10.748569 5.087279 13.247583 3.414329 10.790019 48 H 9.353594 5.911640 11.188433 3.414062 8.690994 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733641 4.909783 6.823690 6.145389 7.008900 34 H 7.083206 6.476361 8.293752 7.780468 8.610060 35 H 6.262561 4.725539 7.206752 5.914075 7.064967 36 H 7.717622 6.398437 8.780440 7.641865 8.755379 37 H 6.541039 5.591904 7.645926 6.848165 7.787936 38 H 6.965594 5.254139 7.809380 6.323621 7.537072 39 H 8.870160 7.072745 9.756065 8.149014 9.442419 40 H 11.179346 10.263175 12.416465 11.595523 12.615824 41 H 11.280767 9.549396 12.217306 10.632506 11.929676 42 H 9.188342 8.482222 10.289095 9.661912 10.512508 43 H 2.932051 4.329676 4.271318 5.333232 5.317429 44 H 9.627907 8.110062 10.316005 8.910188 9.992704 45 H 1.084772 3.407896 2.133094 3.877270 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969283 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730626 4.559516 1.776004 37 H 9.102766 2.483430 4.864427 4.903142 1.774367 38 H 8.700177 4.050710 2.602131 3.472969 3.491864 39 H 10.592185 4.314121 4.552821 4.598602 3.559432 40 H 13.975275 4.506071 6.160858 4.660336 6.484497 41 H 13.077557 5.801476 6.627302 6.136240 5.586593 42 H 11.776151 4.948297 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722178 5.433223 5.936488 44 H 10.955829 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867872 5.948283 7.113285 6.724864 46 H 4.608235 5.582589 4.415859 5.965822 3.871696 47 H 2.679506 8.980834 7.715771 9.136437 8.224862 48 H 2.681522 8.061401 6.627406 8.296548 6.131078 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164185 4.713443 2.454637 0.000000 40 H 4.993427 6.183436 6.090260 4.956631 0.000000 41 H 4.535133 6.302392 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703638 43 H 6.827654 5.588287 6.718537 8.400807 9.375076 44 H 7.335236 8.394377 3.709959 4.758053 7.205002 45 H 8.026155 6.748374 7.500518 9.376272 11.218922 46 H 5.569759 4.982419 4.337220 6.054038 9.507591 47 H 9.765324 8.558183 8.841843 10.813942 13.319399 48 H 7.888274 7.263610 6.398463 8.119458 11.935399 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666842 0.000000 44 H 5.920341 4.170250 9.359243 0.000000 45 H 11.718163 9.246028 2.271325 10.118293 0.000000 46 H 8.531360 7.926998 4.798473 7.359547 4.300287 47 H 13.268183 11.104827 4.721839 11.245051 2.456556 48 H 10.575616 10.055091 6.354237 8.860019 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565976387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3494 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3187 2919. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000216 -0.000000784 -0.000000565 2 9 0.000000121 -0.000000852 -0.000000209 3 9 -0.000000004 -0.000000098 -0.000000130 4 8 -0.000000081 0.000000356 0.000000148 5 7 -0.000000146 -0.000000405 0.000000781 6 7 0.000000075 0.000000042 -0.000000367 7 7 -0.000000255 -0.000000022 0.000001029 8 7 -0.000000275 -0.000000484 0.000001354 9 7 -0.000000133 0.000001200 0.000000111 10 6 -0.000000006 -0.000000080 0.000000012 11 6 0.000000089 -0.000000129 -0.000000450 12 6 -0.000000037 -0.000000415 0.000000335 13 6 -0.000000027 -0.000000086 -0.000000082 14 6 0.000000164 0.000000237 -0.000000785 15 6 0.000000140 -0.000000251 -0.000000466 16 6 0.000000139 -0.000000444 -0.000000177 17 6 -0.000000015 0.000000300 0.000000104 18 6 0.000000068 -0.000000148 -0.000000358 19 6 0.000000085 -0.000000486 -0.000000135 20 6 0.000000008 0.000000317 0.000000010 21 6 -0.000000126 -0.000000717 0.000000989 22 6 0.000000149 -0.000000602 -0.000000484 23 6 0.000000035 -0.000000080 -0.000000120 24 6 0.000000035 0.000000137 -0.000000295 25 6 -0.000000329 -0.000000045 0.000001350 26 6 0.000000151 0.000000003 -0.000000325 27 6 0.000000008 0.000000596 -0.000000181 28 6 0.000000055 0.000000290 -0.000000322 29 6 0.000000008 0.000000848 0.000000026 30 6 -0.000000028 0.000000693 -0.000000068 31 6 -0.000000225 0.000000929 0.000000086 32 1 0.000000192 -0.000000447 -0.000000582 33 1 -0.000000057 -0.000000397 0.000000378 34 1 0.000000021 -0.000000767 0.000000211 35 1 0.000000104 0.000000548 -0.000000664 36 1 0.000000170 0.000000312 -0.000000798 37 1 0.000000246 0.000000164 -0.000001103 38 1 -0.000000132 0.000000356 0.000000450 39 1 -0.000000097 0.000000604 0.000000144 40 1 0.000000119 -0.000000792 -0.000000241 41 1 -0.000000081 0.000000606 0.000000076 42 1 -0.000000122 -0.000001009 0.000000898 43 1 0.000000210 -0.000000808 -0.000000524 44 1 -0.000000394 0.000000166 0.000001601 45 1 0.000000133 -0.000000364 -0.000000427 46 1 -0.000000049 0.000000703 -0.000000075 47 1 0.000000020 0.000000121 -0.000000281 48 1 -0.000000143 0.000001185 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001601 RMS 0.000000465 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 0.000000020 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 9.09D-13 DEPred=-1.60D-11 R=-5.69D-02 Trust test=-5.69D-02 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.08834288D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.637874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801145 2.573671 2 9 0 -3.571809 -1.088428 1.762077 3 9 0 -7.055755 -1.114356 -1.388147 4 8 0 -0.881492 0.248938 -1.298831 5 7 0 -2.097696 2.061159 0.693425 6 7 0 1.545450 -1.031313 0.247033 7 7 0 -1.780921 2.763221 -0.430100 8 7 0 -3.429269 3.811263 0.714017 9 7 0 8.644189 1.043179 -1.642078 10 6 0 -1.567085 -0.226786 -0.158140 11 6 0 -0.895876 -1.588491 0.252278 12 6 0 -1.417774 0.807716 0.993749 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813846 -2.555120 -0.943448 15 6 0 0.473756 -1.417738 0.869467 16 6 0 -3.985249 -0.883651 0.479319 17 6 0 -3.549057 -0.283565 -1.777166 18 6 0 2.657254 -1.002420 1.071297 19 6 0 -5.327665 -1.107730 0.209041 20 6 0 -4.888877 -0.495675 -2.100925 21 6 0 -3.082337 2.703245 1.354392 22 6 0 2.414601 -1.387438 2.368539 23 6 0 -5.757330 -0.904318 -1.097020 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610169 3.797926 -0.369612 26 6 0 5.138496 -0.616838 1.258695 27 6 0 4.007934 -0.103706 -0.816648 28 6 0 6.344643 -0.202550 0.711588 29 6 0 5.210072 0.312438 -1.373785 30 6 0 6.390327 0.267282 -0.612926 31 6 0 7.633468 0.695274 -1.181392 32 1 0 -1.542249 -2.027666 1.017403 33 1 0 -0.355614 1.018412 1.134289 34 1 0 -1.835897 0.425660 1.924256 35 1 0 -0.157223 -2.147940 -1.712951 36 1 0 -1.803881 -2.721148 -1.375101 37 1 0 -0.415027 -3.519416 -0.617064 38 1 0 -1.049491 1.210154 -1.366283 39 1 0 -2.849501 0.027224 -2.543517 40 1 0 -6.008122 -1.427818 0.988360 41 1 0 -5.258935 -0.349821 -3.109121 42 1 0 -3.501923 2.336906 2.280664 43 1 0 3.102667 -1.446903 3.198622 44 1 0 -2.616098 4.564908 -1.131418 45 1 0 5.127387 -0.983407 2.279593 46 1 0 3.094378 -0.069945 -1.398033 47 1 0 7.254725 -0.241977 1.300113 48 1 0 5.242795 0.674075 -2.395804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782202 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154889 3.637984 6.244933 2.955060 0.000000 6 N 2.575969 5.337130 8.755652 3.149411 4.799496 7 N 6.022559 4.779970 6.616444 2.808075 1.362184 8 N 7.241517 5.012556 6.467783 4.820050 2.199176 9 N 9.388878 12.859340 15.849533 9.564896 11.039880 10 C 3.913957 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112905 6.392176 2.404639 3.867677 12 C 3.742963 2.970784 6.415186 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260098 1.363208 3.601203 3.752050 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267839 10.020177 4.439159 5.669026 19 C 6.559980 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704943 21 C 6.039661 3.844811 6.154969 4.231659 1.348581 22 C 1.725638 6.024476 10.191904 5.195340 5.921119 23 C 7.526504 3.603447 1.347137 5.014432 5.039114 24 C 4.000754 7.643282 11.181129 5.223398 6.599258 25 C 7.163517 5.417130 6.703071 4.055501 2.099770 26 C 4.730119 8.737575 12.488117 6.597785 7.736516 27 C 4.997735 8.066722 11.124444 4.925784 6.651743 28 C 6.107512 10.011210 13.594519 7.514163 8.740583 29 C 6.318623 9.429607 12.348541 6.092356 7.793257 30 C 6.798876 10.330670 13.539092 7.304119 8.773316 31 C 8.227312 11.721938 14.801715 8.527458 10.003806 32 H 2.781434 2.357080 6.084370 3.314283 4.139080 33 H 3.353848 3.895741 7.470158 2.605515 2.077626 34 H 3.475207 2.309145 6.371074 3.366068 2.063575 35 H 4.395667 4.985758 6.983090 2.537930 5.222317 36 H 4.792827 3.953889 5.492189 3.110953 5.218773 37 H 3.807224 4.640613 7.104797 3.857835 5.974242 38 H 5.275997 4.629493 6.440422 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896139 40 H 6.953445 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501419 42 H 5.941741 3.465072 6.164503 4.902964 2.137105 43 H 2.458085 6.836724 11.150901 6.243116 6.754724 44 H 8.099240 6.422298 7.213218 4.654512 3.141266 45 H 4.460954 8.715208 12.723930 7.101437 7.999196 46 H 4.925314 7.447259 10.203730 3.989871 5.989444 47 H 6.807331 10.869394 14.586899 8.555322 9.650921 48 H 7.140769 9.904122 12.468689 6.236263 8.083944 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635335 12.608801 0.000000 10 C 3.240263 3.009955 4.531471 10.396393 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474082 4.457982 11.854982 1.542536 14 C 3.050494 5.429872 7.079440 10.143484 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733542 12.950509 2.585603 17 C 5.532676 3.771445 4.794576 12.265959 2.559821 18 C 1.384324 6.010960 7.768202 6.884059 4.467456 19 C 6.873644 5.288870 5.296735 14.257130 3.879799 20 C 6.870254 4.803276 5.348278 13.628004 3.857593 21 C 6.048932 2.209455 1.325951 12.216631 3.628888 22 C 2.320137 6.531672 7.994670 7.797481 4.856443 23 C 7.426520 5.450455 5.562053 14.542819 4.347263 24 C 2.461847 6.697406 8.586079 5.409885 5.568064 25 C 6.400857 1.327376 1.358438 11.656259 4.163058 26 C 3.755693 7.883854 9.659780 4.843554 6.864720 27 C 2.838257 6.471440 8.542946 4.846807 5.615124 28 C 4.892332 8.724909 10.565986 3.518451 7.959425 29 C 4.226367 7.467989 9.551906 3.521239 6.906404 30 C 5.089077 8.545901 10.523547 2.596356 7.985696 31 C 6.487331 9.668069 11.648438 1.163970 9.303086 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933025 2.742839 4.174207 9.418349 2.165306 34 H 4.045906 3.318163 3.932662 11.087483 2.198709 35 H 2.826215 5.329315 7.218626 9.362324 2.845344 36 H 4.087160 5.565236 7.048312 11.108717 2.785482 37 H 3.283412 6.432118 8.037182 10.194966 3.518417 38 H 3.789549 1.955363 4.093502 9.699040 1.947386 39 H 5.312558 3.618574 5.026590 11.573663 2.720136 40 H 7.600212 6.119319 5.845829 15.090237 4.741281 41 H 7.617602 5.381892 5.939586 14.049538 4.727916 42 H 6.399729 3.239110 2.152532 12.829251 4.032850 43 H 3.362963 7.398797 8.745729 7.767970 5.879041 44 H 7.108889 2.106050 2.152872 11.809208 5.000804 45 H 4.118721 8.312903 9.932585 5.643975 7.164563 46 H 2.455535 5.721211 7.879245 5.665598 4.826093 47 H 5.858997 9.678209 11.442027 3.498388 8.941535 48 H 4.854204 7.586904 9.732299 3.503401 7.224483 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662134 1.400478 3.651907 4.947124 18 C 3.693102 4.459648 5.944433 4.303326 2.231790 19 C 4.457999 4.424019 2.457947 4.878292 5.847115 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563965 7.076570 5.360067 3.595841 25 C 5.686742 3.495985 4.290462 6.627010 6.184583 26 C 6.194403 6.714479 8.378526 6.636019 4.748972 27 C 5.233979 5.791937 7.081814 5.410644 4.130385 28 C 7.386265 7.832967 9.479927 7.714771 5.997409 29 C 6.598501 7.055414 8.351325 6.685482 5.518911 30 C 7.568435 7.989988 9.476287 7.744372 6.327921 31 C 8.945428 9.309611 10.775918 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839846 4.260677 3.137705 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656859 4.977994 40 H 5.167465 5.105774 3.433306 5.655369 6.482976 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129773 2.887603 3.960046 6.446129 5.647553 43 H 4.968837 5.511730 7.240145 5.807234 3.512405 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384029 6.906565 8.651705 6.939490 4.881943 46 H 4.577296 5.181740 6.231802 4.653704 3.718302 47 H 8.327265 8.741164 10.466012 8.688270 6.895608 48 H 7.057961 7.474631 8.593890 7.015692 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800898 4.352645 6.837763 4.569119 5.043401 22 C 6.691863 7.346470 1.374757 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844907 1.474387 9.298040 9.216258 25 C 4.952645 4.418290 7.270852 5.637826 5.159939 26 C 9.160859 9.208751 2.518006 10.530112 10.575913 27 C 8.135036 7.619912 2.489249 9.445290 8.997570 28 C 10.354927 10.202243 3.790253 11.718134 11.583960 29 C 9.456138 8.788645 3.771493 10.750168 10.157291 30 C 10.496200 10.022486 4.287724 11.826986 11.402486 31 C 11.842531 11.241082 5.720094 13.159600 12.612415 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628375 5.486150 5.771442 34 H 2.902043 4.139860 4.791175 4.181589 5.135332 35 H 4.588928 3.870989 4.121351 5.613338 5.026834 36 H 3.402005 3.024749 5.370346 4.186846 3.872564 37 H 4.571191 4.651742 4.315640 5.534680 5.600017 38 H 4.050795 2.940723 4.957544 5.114392 4.265026 39 H 3.355168 1.083172 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721617 4.830639 7.109791 4.414801 5.398656 43 H 7.612517 8.387923 2.218439 8.951152 9.636121 44 H 5.844300 4.979468 7.978430 6.428705 5.631606 45 H 9.289298 9.603527 2.749890 10.658834 10.943142 46 H 7.369375 6.657673 2.675478 8.636579 8.025439 47 H 11.288155 11.233569 4.665551 12.659245 12.613425 48 H 9.790283 8.865464 4.638583 11.031530 10.203238 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116593 8.889542 0.000000 24 C 7.804308 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704809 7.931757 0.000000 26 C 8.866466 3.040589 11.151281 1.406465 9.065502 27 C 7.928704 3.785775 9.802039 1.406135 7.695575 28 C 9.885585 4.426587 12.256480 2.431518 9.867191 29 C 9.051131 4.970837 11.038161 2.431243 8.620508 30 C 9.976754 5.237712 12.213622 2.813531 9.671276 31 C 11.193330 6.646523 13.486262 4.245917 10.733943 32 H 4.986678 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871121 6.152573 4.633060 3.882066 34 H 2.658149 4.642353 5.125874 6.040114 4.151326 35 H 6.441963 4.883769 5.769503 4.927685 6.570756 36 H 6.205532 5.795620 4.359812 6.424045 6.645257 37 H 7.051432 4.633136 5.967352 5.385285 7.643518 38 H 3.709967 5.718069 5.167905 5.629196 3.182080 39 H 4.733814 7.337598 3.378697 7.476987 4.359052 40 H 5.075419 8.535150 2.164661 10.006483 6.379543 41 H 5.829386 9.484965 2.145790 9.896382 5.632466 42 H 1.080850 6.991689 5.196262 8.194220 3.154959 43 H 7.673278 1.079819 9.861363 2.953570 8.536804 44 H 3.140449 8.543305 6.307215 8.497094 1.081039 45 H 9.046931 2.744150 11.396702 2.166607 9.473605 46 H 7.308778 4.047833 8.896040 2.148702 6.968496 47 H 10.748587 5.087280 13.247585 3.414328 10.790038 48 H 9.353573 5.911639 11.188428 3.414062 8.690969 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101088 7.535762 8.417275 33 H 5.733652 4.909772 6.823699 6.145381 7.008900 34 H 7.083215 6.476353 8.293760 7.780462 8.610060 35 H 6.262555 4.725546 7.206746 5.914081 7.064967 36 H 7.717616 6.398442 8.780436 7.641870 8.755379 37 H 6.541028 5.591913 7.645918 6.848173 7.787936 38 H 6.965600 5.254129 7.809385 6.323613 7.537071 39 H 8.870160 7.072739 9.756065 8.149009 9.442417 40 H 11.179350 10.263172 12.416468 11.595521 12.615824 41 H 11.280766 9.549391 12.217305 10.632502 11.929673 42 H 9.188355 8.482210 10.289106 9.661901 10.512508 43 H 2.932052 4.329675 4.271319 5.333230 5.317428 44 H 9.627921 8.110046 10.316017 8.910173 9.992703 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969284 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730626 4.559516 1.776004 37 H 9.102766 2.483430 4.864426 4.903142 1.774367 38 H 8.700175 4.050710 2.602132 3.472970 3.491865 39 H 10.592182 4.314121 4.552821 4.598603 3.559430 40 H 13.975275 4.506072 6.160858 4.660337 6.484495 41 H 13.077554 5.801476 6.627303 6.136240 5.586590 42 H 11.776151 4.948297 3.598870 2.560377 6.873851 43 H 6.655945 5.164324 4.722178 5.433224 5.936488 44 H 10.955827 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867870 5.948302 7.113301 6.724852 46 H 4.608234 5.582591 4.415838 5.965807 3.871711 47 H 2.679506 8.980833 7.715785 9.136449 8.224854 48 H 2.681522 8.061402 6.627391 8.296537 6.131089 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164185 4.713443 2.454637 0.000000 40 H 4.993425 6.183435 6.090260 4.956631 0.000000 41 H 4.535131 6.302390 4.815644 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388228 4.703639 43 H 6.827654 5.588286 6.718536 8.400805 9.375079 44 H 7.335236 8.394377 3.709959 4.758054 7.205002 45 H 8.026145 6.748356 7.500529 9.376274 11.218927 46 H 5.569771 4.982439 4.337201 6.054030 9.507587 47 H 9.765316 8.558170 8.841852 10.813942 13.319404 48 H 7.888283 7.263624 6.398449 8.119452 11.935395 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531268 7.666843 0.000000 44 H 5.920343 4.170250 9.359242 0.000000 45 H 11.718163 9.246052 2.271329 10.118318 0.000000 46 H 8.531354 7.926975 4.798472 7.359516 4.300287 47 H 13.268182 11.104846 4.721840 11.245071 2.456556 48 H 10.575610 10.055072 6.354235 8.859992 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566255086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1331 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3163 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000245 -0.000000775 -0.000000626 2 9 0.000000138 -0.000000850 -0.000000219 3 9 0.000000101 -0.000000080 -0.000000111 4 8 -0.000000067 0.000000346 0.000000093 5 7 -0.000000107 -0.000000311 0.000000653 6 7 0.000000148 0.000000061 -0.000000369 7 7 -0.000000270 0.000000051 0.000000954 8 7 -0.000000338 -0.000000440 0.000001378 9 7 -0.000000058 0.000001230 0.000000075 10 6 0.000000075 -0.000000066 0.000000031 11 6 0.000000122 -0.000000133 -0.000000469 12 6 -0.000000035 -0.000000439 0.000000341 13 6 0.000000083 -0.000000076 0.000000019 14 6 0.000000170 0.000000207 -0.000000783 15 6 0.000000038 -0.000000281 -0.000000376 16 6 -0.000000064 -0.000000511 -0.000000049 17 6 -0.000000092 0.000000326 -0.000000072 18 6 0.000000208 -0.000000145 -0.000000254 19 6 0.000000077 -0.000000463 -0.000000248 20 6 -0.000000123 0.000000284 0.000000041 21 6 -0.000000206 -0.000000725 0.000001082 22 6 0.000000167 -0.000000583 -0.000000559 23 6 0.000000046 -0.000000093 -0.000000035 24 6 0.000000065 0.000000135 -0.000000265 25 6 -0.000000190 -0.000000219 0.000001361 26 6 0.000000001 -0.000000018 -0.000000353 27 6 -0.000000031 0.000000547 -0.000000072 28 6 -0.000000018 0.000000232 -0.000000171 29 6 -0.000000097 0.000000837 -0.000000027 30 6 0.000000023 0.000000725 -0.000000123 31 6 -0.000000200 0.000000931 0.000000076 32 1 0.000000176 -0.000000450 -0.000000573 33 1 -0.000000056 -0.000000400 0.000000372 34 1 -0.000000004 -0.000000787 0.000000242 35 1 0.000000112 0.000000561 -0.000000669 36 1 0.000000144 0.000000307 -0.000000810 37 1 0.000000239 0.000000170 -0.000001102 38 1 -0.000000142 0.000000391 0.000000473 39 1 -0.000000048 0.000000619 0.000000113 40 1 0.000000164 -0.000000777 -0.000000270 41 1 -0.000000062 0.000000613 0.000000077 42 1 -0.000000144 -0.000001008 0.000000932 43 1 0.000000175 -0.000000805 -0.000000576 44 1 -0.000000404 0.000000174 0.000001605 45 1 0.000000143 -0.000000325 -0.000000460 46 1 -0.000000037 0.000000690 -0.000000098 47 1 0.000000063 0.000000143 -0.000000254 48 1 -0.000000132 0.000001181 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001605 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000027 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -2.23D-11 DEPred=-1.64D-12 R= 1.36D+01 Trust test= 1.36D+01 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-7.16175145D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 -0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 -0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 -0.00000 0.00000 0.00000 0.00000 2.25020 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 -0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 -0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 0.00000 0.00000 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D10 -0.99645 -0.00000 0.00000 0.00000 0.00000 -0.99645 D11 1.09108 0.00000 0.00000 0.00000 0.00000 1.09108 D12 -3.13304 0.00000 0.00000 0.00000 0.00000 -3.13304 D13 2.11698 -0.00000 0.00000 -0.00000 -0.00000 2.11698 D14 -2.07868 -0.00000 0.00000 -0.00000 -0.00000 -2.07868 D15 -0.01962 0.00000 0.00000 0.00000 0.00000 -0.01962 D16 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D17 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D18 -3.12030 0.00000 0.00000 0.00000 0.00000 -3.12030 D19 0.02749 0.00000 0.00000 0.00000 0.00000 0.02749 D20 -0.00675 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D21 -3.11495 -0.00000 0.00000 -0.00000 -0.00000 -3.11495 D22 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D23 -3.13380 0.00000 0.00000 -0.00000 -0.00000 -3.13380 D24 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D25 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D26 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D27 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D28 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D29 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D30 -0.90671 -0.00000 0.00000 0.00000 0.00000 -0.90671 D31 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D32 -2.97089 -0.00000 0.00000 0.00000 0.00000 -2.97088 D33 -2.97440 -0.00000 0.00000 0.00000 0.00000 -2.97440 D34 -0.80319 -0.00000 0.00000 0.00000 0.00000 -0.80319 D35 1.24461 -0.00000 0.00000 0.00000 0.00000 1.24461 D36 1.18753 0.00000 0.00000 0.00000 0.00000 1.18753 D37 -2.92445 0.00000 0.00000 0.00000 0.00000 -2.92445 D38 -0.87665 0.00000 0.00000 0.00000 0.00000 -0.87665 D39 1.15717 -0.00000 0.00000 -0.00000 -0.00000 1.15717 D40 -0.92873 -0.00000 0.00000 -0.00000 -0.00000 -0.92874 D41 -3.02844 -0.00000 0.00000 -0.00000 -0.00000 -3.02844 D42 -3.07933 0.00000 0.00000 -0.00000 -0.00000 -3.07933 D43 1.11795 0.00000 0.00000 -0.00000 -0.00000 1.11795 D44 -0.98175 0.00000 0.00000 -0.00000 -0.00000 -0.98176 D45 -0.97061 0.00000 0.00000 -0.00000 -0.00000 -0.97061 D46 -3.05652 0.00000 0.00000 -0.00000 -0.00000 -3.05652 D47 1.12697 0.00000 0.00000 -0.00000 -0.00000 1.12697 D48 -3.09135 0.00000 0.00000 -0.00000 -0.00000 -3.09135 D49 0.05740 0.00000 0.00000 -0.00000 -0.00000 0.05740 D50 1.13564 -0.00000 0.00000 -0.00000 -0.00000 1.13564 D51 -1.99880 -0.00000 0.00000 -0.00000 -0.00000 -1.99880 D52 -0.97974 0.00000 0.00000 -0.00000 -0.00000 -0.97974 D53 2.16900 -0.00000 0.00000 -0.00000 -0.00000 2.16900 D54 1.12591 -0.00000 0.00000 0.00000 0.00000 1.12591 D55 -0.97779 0.00000 0.00000 0.00000 0.00000 -0.97778 D56 -3.06642 0.00000 0.00000 0.00000 0.00000 -3.06642 D57 -1.07871 -0.00000 0.00000 0.00000 0.00000 -1.07871 D58 3.10078 0.00000 0.00000 0.00000 0.00000 3.10079 D59 1.01215 0.00000 0.00000 0.00000 0.00000 1.01215 D60 -3.12148 -0.00000 0.00000 0.00000 0.00000 -3.12148 D61 1.05801 -0.00000 0.00000 0.00000 0.00000 1.05801 D62 -1.03062 -0.00000 0.00000 0.00000 0.00000 -1.03062 D63 1.96625 -0.00000 0.00000 0.00000 0.00000 1.96626 D64 -1.21101 -0.00000 0.00000 0.00000 0.00000 -1.21101 D65 -2.13186 -0.00000 0.00000 0.00000 0.00000 -2.13186 D66 0.97406 -0.00000 0.00000 0.00000 0.00000 0.97407 D67 -0.07107 -0.00000 0.00000 0.00000 0.00000 -0.07106 D68 3.03486 -0.00000 0.00000 0.00000 0.00000 3.03486 D69 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D70 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D71 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D74 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D75 0.00426 0.00000 0.00000 -0.00000 -0.00000 0.00426 D76 -3.12930 -0.00000 0.00000 -0.00000 -0.00000 -3.12930 D77 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 D78 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D79 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D80 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D81 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D82 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D83 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D84 -0.00825 0.00000 0.00000 -0.00000 -0.00000 -0.00825 D85 0.00109 0.00000 0.00000 -0.00000 -0.00000 0.00109 D86 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D87 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D88 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D89 -3.05551 -0.00000 0.00000 -0.00003 -0.00003 -3.05554 D90 0.08706 -0.00000 0.00000 -0.00003 -0.00003 0.08703 D91 0.09070 -0.00000 0.00000 -0.00003 -0.00003 0.09067 D92 -3.04991 -0.00000 0.00000 -0.00003 -0.00003 -3.04995 D93 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D97 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D98 -0.00231 0.00000 0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D100 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01177 -0.00000 0.00000 -0.00000 -0.00000 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13288 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00550 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.941413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801155 2.573664 2 9 0 -3.571807 -1.088433 1.762076 3 9 0 -7.055758 -1.114350 -1.388143 4 8 0 -0.881493 0.248942 -1.298833 5 7 0 -2.097695 2.061158 0.693429 6 7 0 1.545450 -1.031312 0.247031 7 7 0 -1.780920 2.763222 -0.430094 8 7 0 -3.429268 3.811262 0.714026 9 7 0 8.644191 1.043176 -1.642076 10 6 0 -1.567085 -0.226786 -0.158142 11 6 0 -0.895876 -1.588491 0.252272 12 6 0 -1.417773 0.807713 0.993749 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813846 -2.555117 -0.943457 15 6 0 0.473756 -1.417741 0.869462 16 6 0 -3.985248 -0.883652 0.479318 17 6 0 -3.549059 -0.283559 -1.777165 18 6 0 2.657254 -1.002422 1.071295 19 6 0 -5.327664 -1.107729 0.209042 20 6 0 -4.888881 -0.495668 -2.100923 21 6 0 -3.082336 2.703242 1.354398 22 6 0 2.414601 -1.387447 2.368535 23 6 0 -5.757332 -0.904314 -1.097018 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610168 3.797927 -0.369603 26 6 0 5.138490 -0.616805 1.258706 27 6 0 4.007941 -0.103738 -0.816659 28 6 0 6.344637 -0.202517 0.711600 29 6 0 5.210080 0.312405 -1.373796 30 6 0 6.390328 0.267281 -0.612926 31 6 0 7.633469 0.695272 -1.181391 32 1 0 -1.542248 -2.027670 1.017396 33 1 0 -0.355614 1.018409 1.134290 34 1 0 -1.835896 0.425655 1.924256 35 1 0 -0.157223 -2.147935 -1.712959 36 1 0 -1.803881 -2.721143 -1.375111 37 1 0 -0.415028 -3.519414 -0.617075 38 1 0 -1.049491 1.210158 -1.366281 39 1 0 -2.849505 0.027233 -2.543516 40 1 0 -6.008121 -1.427820 0.988361 41 1 0 -5.258940 -0.349810 -3.109117 42 1 0 -3.501922 2.336901 2.280670 43 1 0 3.102667 -1.446919 3.198617 44 1 0 -2.616098 4.564911 -1.131407 45 1 0 5.127375 -0.983345 2.279615 46 1 0 3.094390 -0.070000 -1.398054 47 1 0 7.254714 -0.241919 1.300135 48 1 0 5.242808 0.674017 -2.395824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676225 4.288999 6.323613 0.000000 5 N 5.154891 3.637985 6.244932 2.955060 0.000000 6 N 2.575968 5.337129 8.755653 3.149412 4.799495 7 N 6.022562 4.779971 6.616444 2.808074 1.362184 8 N 7.241519 5.012558 6.467781 4.820050 2.199176 9 N 9.388879 12.859339 15.849536 9.564899 11.039882 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742965 2.970784 6.415185 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155933 7.866537 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267837 10.020178 4.439161 5.669025 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039663 3.844812 6.154967 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195343 5.921120 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643280 11.181130 5.223401 6.599257 25 C 7.163519 5.417132 6.703070 4.055501 2.099770 26 C 4.730119 8.737567 12.488115 6.597781 7.736497 27 C 4.997736 8.066727 11.124449 4.925794 6.651762 28 C 6.107512 10.011204 13.594519 7.514161 8.740568 29 C 6.318623 9.429611 12.348547 6.092365 7.793274 30 C 6.798876 10.330669 13.539094 7.304121 8.773317 31 C 8.227312 11.721937 14.801718 8.527461 10.003807 32 H 2.781433 2.357079 6.084370 3.314283 4.139080 33 H 3.353850 3.895741 7.470158 2.605516 2.077627 34 H 3.475208 2.309145 6.371072 3.366068 2.063576 35 H 4.395666 4.985759 6.983093 2.537929 5.222317 36 H 4.792827 3.953890 5.492191 3.110951 5.218772 37 H 3.807222 4.640612 7.104799 3.857835 5.974243 38 H 5.275999 4.629494 6.440424 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896137 40 H 6.953442 2.578651 2.616024 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941742 3.465074 6.164501 4.902964 2.137105 43 H 2.458085 6.836722 11.150899 6.243119 6.754727 44 H 8.099243 6.422299 7.213217 4.654512 3.141266 45 H 4.460954 8.715196 12.723927 7.101431 7.999164 46 H 4.925315 7.447268 10.203738 3.989889 5.989481 47 H 6.807331 10.869384 14.586897 8.555316 9.650896 48 H 7.140770 9.904130 12.468696 6.236276 8.083973 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635338 12.608804 0.000000 10 C 3.240263 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474082 4.457982 11.854984 1.542537 14 C 3.050495 5.429871 7.079440 10.143483 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733542 12.950510 2.585603 17 C 5.532678 3.771444 4.794574 12.265962 2.559821 18 C 1.384325 6.010960 7.768201 6.884059 4.467457 19 C 6.873645 5.288870 5.296734 14.257131 3.879799 20 C 6.870256 4.803275 5.348276 13.628008 3.857593 21 C 6.048931 2.209455 1.325951 12.216633 3.628888 22 C 2.320136 6.531674 7.994671 7.797482 4.856444 23 C 7.426521 5.450454 5.562051 14.542822 4.347263 24 C 2.461847 6.697406 8.586077 5.409885 5.568065 25 C 6.400856 1.327376 1.358438 11.656262 4.163058 26 C 3.755694 7.883835 9.659758 4.843555 6.864714 27 C 2.838255 6.471461 8.542968 4.846807 5.615132 28 C 4.892333 8.724893 10.565967 3.518451 7.959421 29 C 4.226365 7.468009 9.551928 3.521239 6.906410 30 C 5.089077 8.545902 10.523548 2.596356 7.985697 31 C 6.487330 9.668071 11.648440 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933024 2.742840 4.174207 9.418349 2.165306 34 H 4.045905 3.318163 3.932661 11.087484 2.198709 35 H 2.826216 5.329315 7.218626 9.362323 2.845344 36 H 4.087162 5.565235 7.048311 11.108716 2.785481 37 H 3.283414 6.432118 8.037181 10.194965 3.518417 38 H 3.789549 1.955362 4.093502 9.699042 1.947386 39 H 5.312561 3.618572 5.026588 11.573668 2.720136 40 H 7.600212 6.119319 5.845829 15.090237 4.741281 41 H 7.617605 5.381891 5.939583 14.049544 4.727916 42 H 6.399727 3.239110 2.152531 12.829252 4.032850 43 H 3.362963 7.398801 8.745732 7.767972 5.879042 44 H 7.108888 2.106050 2.152872 11.809212 5.000803 45 H 4.118723 8.312871 9.932546 5.643975 7.164554 46 H 2.455532 5.721254 7.879289 5.665598 4.826107 47 H 5.858998 9.678184 11.441995 3.498389 8.941528 48 H 4.854202 7.586938 9.732336 3.503402 7.224493 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507791 17 C 3.586202 3.662134 1.400478 3.651909 4.947126 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847114 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941080 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554167 24 C 4.957893 5.563964 7.076571 5.360068 3.595841 25 C 5.686742 3.495985 4.290462 6.627009 6.184583 26 C 6.194405 6.714465 8.378523 6.636029 4.748973 27 C 5.233978 5.791951 7.081820 5.410635 4.130384 28 C 7.386266 7.832955 9.479924 7.714779 5.997410 29 C 6.598499 7.055426 8.351331 6.685474 5.518910 30 C 7.568436 7.989989 9.476288 7.744372 6.327921 31 C 8.945428 9.309612 10.775920 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771562 39 H 3.774078 3.895029 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482975 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511732 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384032 6.906541 8.651698 6.939507 4.881946 46 H 4.577293 5.181768 6.231813 4.653684 3.718300 47 H 8.327267 8.741146 10.466007 8.688282 6.895609 48 H 7.057959 7.474652 8.593899 7.015677 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866500 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800898 4.352643 6.837762 4.569119 5.043399 22 C 6.691862 7.346471 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216261 25 C 4.952645 4.418289 7.270851 5.637826 5.159938 26 C 9.160854 9.208750 2.518006 10.530108 10.575913 27 C 8.135041 7.619919 2.489249 9.445295 8.997577 28 C 10.354923 10.202242 3.790253 11.718131 11.583961 29 C 9.456143 8.788652 3.771493 10.750173 10.157298 30 C 10.496200 10.022490 4.287725 11.826987 11.402490 31 C 11.842531 11.241085 5.720094 13.159601 12.612419 32 H 2.750737 3.857303 4.323177 3.978580 4.823991 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902041 4.139859 4.791174 4.181588 5.135331 35 H 4.588929 3.870992 4.121353 5.613340 5.026837 36 H 3.402006 3.024750 5.370347 4.186848 3.872566 37 H 4.571191 4.651743 4.315642 5.534680 5.600018 38 H 4.050796 2.940724 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721617 4.830637 7.109790 4.414800 5.398653 43 H 7.612516 8.387925 2.218439 8.951151 9.636122 44 H 5.844301 4.979467 7.978430 6.428705 5.631604 45 H 9.289290 9.603524 2.749890 10.658827 10.943140 46 H 7.369385 6.657684 2.675478 8.636587 8.025449 47 H 11.288149 11.233567 4.665551 12.659240 12.613424 48 H 9.790291 8.865473 4.638583 11.031538 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116591 8.889542 0.000000 24 C 7.804307 2.546449 9.844818 0.000000 25 C 2.096058 7.722292 5.704808 7.931756 0.000000 26 C 8.866445 3.040589 11.151279 1.406465 9.065481 27 C 7.928724 3.785776 9.802044 1.406135 7.695598 28 C 9.885568 4.426587 12.256478 2.431518 9.867173 29 C 9.051149 4.970838 11.038167 2.431243 8.620531 30 C 9.976755 5.237713 12.213624 2.813532 9.671277 31 C 11.193331 6.646524 13.486265 4.245917 10.733945 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871122 6.152573 4.633058 3.882066 34 H 2.658149 4.642353 5.125873 6.040113 4.151326 35 H 6.441963 4.883769 5.769506 4.927686 6.570755 36 H 6.205532 5.795620 4.359814 6.424047 6.645256 37 H 7.051432 4.633137 5.967353 5.385287 7.643518 38 H 3.709967 5.718070 5.167907 5.629197 3.182080 39 H 4.733812 7.337600 3.378697 7.476990 4.359050 40 H 5.075418 8.535147 2.164661 10.006482 6.379544 41 H 5.829383 9.484967 2.145790 9.896386 5.632464 42 H 1.080850 6.991689 5.196260 8.194218 3.154959 43 H 7.673281 1.079819 9.861363 2.953570 8.536808 44 H 3.140449 8.543306 6.307215 8.497093 1.081039 45 H 9.046895 2.744148 11.396698 2.166607 9.473568 46 H 7.308817 4.047835 8.896048 2.148702 6.968541 47 H 10.748559 5.087279 13.247582 3.414328 10.790008 48 H 9.353606 5.911641 11.188436 3.414062 8.691008 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101089 7.535760 8.417274 33 H 5.733635 4.909789 6.823686 6.145395 7.008900 34 H 7.083201 6.476366 8.293748 7.780472 8.610060 35 H 6.262565 4.725535 7.206755 5.914072 7.064967 36 H 7.717625 6.398434 8.780443 7.641862 8.755379 37 H 6.541044 5.591899 7.645931 6.848161 7.787936 38 H 6.965591 5.254144 7.809377 6.323626 7.537073 39 H 8.870160 7.072747 9.756066 8.149017 9.442421 40 H 11.179345 10.263176 12.416464 11.595524 12.615824 41 H 11.280768 9.549398 12.217307 10.632509 11.929678 42 H 9.188335 8.482229 10.289089 9.661919 10.512508 43 H 2.932050 4.329677 4.271318 5.333233 5.317429 44 H 9.627900 8.110071 10.315998 8.910197 9.992705 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969284 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559516 1.776004 37 H 9.102766 2.483430 4.864427 4.903142 1.774367 38 H 8.700177 4.050710 2.602131 3.472969 3.491864 39 H 10.592186 4.314121 4.552821 4.598602 3.559433 40 H 13.975275 4.506071 6.160857 4.660335 6.484497 41 H 13.077559 5.801476 6.627302 6.136239 5.586594 42 H 11.776151 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722181 5.433225 5.936487 44 H 10.955831 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867873 5.948273 7.113277 6.724870 46 H 4.608234 5.582587 4.415872 5.965831 3.871688 47 H 2.679506 8.980834 7.715764 9.136431 8.224867 48 H 2.681522 8.061400 6.627415 8.296555 6.131072 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164185 4.713444 2.454638 0.000000 40 H 4.993427 6.183435 6.090261 4.956631 0.000000 41 H 4.535133 6.302392 4.815645 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703638 43 H 6.827653 5.588285 6.718539 8.400808 9.375076 44 H 7.335235 8.394377 3.709959 4.758052 7.205003 45 H 8.026161 6.748385 7.500512 9.376272 11.218919 46 H 5.569753 4.982409 4.337230 6.054042 9.507594 47 H 9.765328 8.558190 8.841839 10.813941 13.319397 48 H 7.888269 7.263602 6.398471 8.119462 11.935402 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531270 7.666845 0.000000 44 H 5.920341 4.170250 9.359246 0.000000 45 H 11.718163 9.246015 2.271323 10.118280 0.000000 46 H 8.531363 7.927011 4.798475 7.359563 4.300288 47 H 13.268183 11.104817 4.721838 11.245040 2.456556 48 H 10.575619 10.055102 6.354238 8.860034 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565092402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2837 2490. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000201 -0.000000774 -0.000000559 2 9 0.000000124 -0.000000852 -0.000000221 3 9 0.000000026 -0.000000093 -0.000000122 4 8 -0.000000077 0.000000356 0.000000189 5 7 -0.000000115 -0.000000456 0.000000766 6 7 0.000000025 0.000000045 -0.000000399 7 7 -0.000000263 -0.000000009 0.000001090 8 7 -0.000000261 -0.000000493 0.000001385 9 7 -0.000000113 0.000001204 0.000000102 10 6 -0.000000008 -0.000000060 -0.000000040 11 6 0.000000131 -0.000000164 -0.000000452 12 6 -0.000000061 -0.000000417 0.000000357 13 6 -0.000000023 -0.000000093 -0.000000007 14 6 0.000000162 0.000000267 -0.000000766 15 6 0.000000141 -0.000000259 -0.000000463 16 6 0.000000130 -0.000000440 -0.000000207 17 6 -0.000000016 0.000000294 0.000000092 18 6 0.000000078 -0.000000155 -0.000000408 19 6 0.000000115 -0.000000482 -0.000000135 20 6 0.000000024 0.000000321 0.000000003 21 6 -0.000000161 -0.000000673 0.000000995 22 6 0.000000145 -0.000000602 -0.000000452 23 6 -0.000000021 -0.000000096 -0.000000110 24 6 0.000000038 0.000000143 -0.000000302 25 6 -0.000000341 -0.000000021 0.000001272 26 6 0.000000152 -0.000000016 -0.000000298 27 6 0.000000022 0.000000609 -0.000000179 28 6 0.000000097 0.000000319 -0.000000394 29 6 0.000000053 0.000000860 0.000000039 30 6 -0.000000007 0.000000698 -0.000000082 31 6 -0.000000322 0.000000903 0.000000135 32 1 0.000000172 -0.000000447 -0.000000593 33 1 -0.000000043 -0.000000401 0.000000378 34 1 0.000000039 -0.000000764 0.000000210 35 1 0.000000103 0.000000536 -0.000000663 36 1 0.000000171 0.000000312 -0.000000796 37 1 0.000000250 0.000000174 -0.000001107 38 1 -0.000000147 0.000000341 0.000000447 39 1 -0.000000105 0.000000607 0.000000133 40 1 0.000000115 -0.000000788 -0.000000250 41 1 -0.000000078 0.000000607 0.000000073 42 1 -0.000000103 -0.000001029 0.000000881 43 1 0.000000214 -0.000000804 -0.000000503 44 1 -0.000000393 0.000000170 0.000001600 45 1 0.000000129 -0.000000376 -0.000000435 46 1 -0.000000060 0.000000703 -0.000000071 47 1 0.000000010 0.000000114 -0.000000279 48 1 -0.000000149 0.000001181 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001600 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000030 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 4.41D-11 DEPred=-3.94D-12 R=-1.12D+01 Trust test=-1.12D+01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.18698110D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 -0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25020 0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 -0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 -0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 0.00000 0.00000 -0.00001 -0.00001 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78352 D6 -0.70596 -0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 0.00000 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D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00401 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13288 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.480948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801142 2.573673 2 9 0 -3.571810 -1.088426 1.762078 3 9 0 -7.055755 -1.114359 -1.388147 4 8 0 -0.881492 0.248937 -1.298831 5 7 0 -2.097696 2.061160 0.693423 6 7 0 1.545450 -1.031312 0.247035 7 7 0 -1.780920 2.763220 -0.430103 8 7 0 -3.429269 3.811265 0.714012 9 7 0 8.644188 1.043180 -1.642078 10 6 0 -1.567085 -0.226786 -0.158140 11 6 0 -0.895876 -1.588490 0.252280 12 6 0 -1.417774 0.807717 0.993748 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813846 -2.555121 -0.943445 15 6 0 0.473756 -1.417737 0.869469 16 6 0 -3.985249 -0.883650 0.479319 17 6 0 -3.549056 -0.283568 -1.777166 18 6 0 2.657254 -1.002419 1.071298 19 6 0 -5.327665 -1.107730 0.209041 20 6 0 -4.888877 -0.495679 -2.100926 21 6 0 -3.082338 2.703247 1.354389 22 6 0 2.414601 -1.387435 2.368540 23 6 0 -5.757329 -0.904321 -1.097020 24 6 0 3.950184 -0.573004 0.507603 25 6 0 -2.610169 3.797926 -0.369616 26 6 0 5.138499 -0.616851 1.258690 27 6 0 4.007932 -0.103694 -0.816643 28 6 0 6.344645 -0.202562 0.711584 29 6 0 5.210069 0.312451 -1.373780 30 6 0 6.390326 0.267282 -0.612926 31 6 0 7.633467 0.695275 -1.181392 32 1 0 -1.542249 -2.027665 1.017406 33 1 0 -0.355615 1.018413 1.134288 34 1 0 -1.835898 0.425662 1.924256 35 1 0 -0.157223 -2.147942 -1.712949 36 1 0 -1.803881 -2.721150 -1.375098 37 1 0 -0.415027 -3.519416 -0.617060 38 1 0 -1.049491 1.210153 -1.366284 39 1 0 -2.849501 0.027221 -2.543518 40 1 0 -6.008122 -1.427817 0.988360 41 1 0 -5.258934 -0.349826 -3.109122 42 1 0 -3.501924 2.336909 2.280661 43 1 0 3.102667 -1.446899 3.198624 44 1 0 -2.616097 4.564907 -1.131424 45 1 0 5.127391 -0.983432 2.279584 46 1 0 3.094374 -0.069922 -1.398025 47 1 0 7.254729 -0.242000 1.300104 48 1 0 5.242790 0.674098 -2.395796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456576 0.000000 3 F 8.782202 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154889 3.637984 6.244934 2.955060 0.000000 6 N 2.575969 5.337131 8.755652 3.149410 4.799496 7 N 6.022559 4.779970 6.616445 2.808074 1.362184 8 N 7.241517 5.012557 6.467785 4.820050 2.199176 9 N 9.388878 12.859340 15.849532 9.564895 11.039878 10 C 3.913957 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112905 6.392175 2.404639 3.867677 12 C 3.742963 2.970784 6.415187 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421447 2.827298 5.063364 15 C 1.768805 4.155936 7.866537 3.052217 4.329675 16 C 5.260098 1.363208 3.601203 3.752050 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267840 10.020177 4.439159 5.669027 19 C 6.559980 2.344210 2.353157 4.886991 4.550735 20 C 7.441398 4.124174 2.363510 4.154148 4.704944 21 C 6.039661 3.844811 6.154971 4.231659 1.348581 22 C 1.725638 6.024477 10.191904 5.195340 5.921120 23 C 7.526505 3.603447 1.347137 5.014432 5.039115 24 C 4.000753 7.643282 11.181128 5.223398 6.599258 25 C 7.163517 5.417131 6.703073 4.055501 2.099770 26 C 4.730119 8.737577 12.488117 6.597786 7.736523 27 C 4.997735 8.066721 11.124442 4.925780 6.651735 28 C 6.107512 10.011212 13.594519 7.514165 8.740589 29 C 6.318622 9.429606 12.348540 6.092353 7.793250 30 C 6.798875 10.330670 13.539091 7.304118 8.773315 31 C 8.227311 11.721938 14.801714 8.527457 10.003804 32 H 2.781434 2.357080 6.084370 3.314283 4.139079 33 H 3.353847 3.895741 7.470159 2.605515 2.077627 34 H 3.475207 2.309146 6.371074 3.366068 2.063576 35 H 4.395667 4.985758 6.983089 2.537930 5.222317 36 H 4.792827 3.953888 5.492188 3.110954 5.218773 37 H 3.807223 4.640613 7.104797 3.857835 5.974242 38 H 5.275997 4.629493 6.440422 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896139 40 H 6.953446 2.578651 2.616023 5.858762 5.248941 41 H 8.398246 5.207735 2.602850 4.774691 5.501420 42 H 5.941741 3.465072 6.164504 4.902964 2.137105 43 H 2.458086 6.836725 11.150901 6.243115 6.754723 44 H 8.099240 6.422298 7.213219 4.654512 3.141266 45 H 4.460954 8.715213 12.723932 7.101441 7.999208 46 H 4.925314 7.447255 10.203727 3.989864 5.989428 47 H 6.807331 10.869397 14.586900 8.555324 9.650931 48 H 7.140769 9.904119 12.468686 6.236258 8.083931 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635333 12.608799 0.000000 10 C 3.240262 3.009955 4.531471 10.396393 0.000000 11 C 2.504106 4.492920 5.982360 10.076065 1.572642 12 C 3.566554 2.446062 3.625694 10.404139 1.555421 13 C 4.692807 3.474083 4.457982 11.854981 1.542536 14 C 3.050493 5.429872 7.079440 10.143484 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357267 4.733542 12.950509 2.585603 17 C 5.532676 3.771445 4.794577 12.265957 2.559821 18 C 1.384324 6.010960 7.768203 6.884058 4.467456 19 C 6.873644 5.288871 5.296736 14.257129 3.879799 20 C 6.870253 4.803277 5.348279 13.628003 3.857593 21 C 6.048932 2.209455 1.325951 12.216629 3.628888 22 C 2.320137 6.531673 7.994671 7.797480 4.856443 23 C 7.426520 5.450455 5.562054 14.542818 4.347264 24 C 2.461847 6.697406 8.586079 5.409884 5.568064 25 C 6.400857 1.327376 1.358438 11.656257 4.163058 26 C 3.755692 7.883861 9.659789 4.843554 6.864722 27 C 2.838257 6.471431 8.542936 4.846807 5.615121 28 C 4.892332 8.724914 10.565993 3.518450 7.959427 29 C 4.226367 7.467981 9.551897 3.521238 6.906401 30 C 5.089077 8.545900 10.523546 2.596356 7.985695 31 C 6.487330 9.668067 11.648436 1.163970 9.303085 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933026 2.742840 4.174207 9.418348 2.165306 34 H 4.045906 3.318163 3.932662 11.087482 2.198709 35 H 2.826215 5.329315 7.218626 9.362324 2.845344 36 H 4.087160 5.565236 7.048312 11.108717 2.785482 37 H 3.283411 6.432118 8.037182 10.194966 3.518417 38 H 3.789549 1.955363 4.093502 9.699039 1.947386 39 H 5.312557 3.618574 5.026591 11.573662 2.720136 40 H 7.600212 6.119319 5.845830 15.090236 4.741281 41 H 7.617601 5.381893 5.939587 14.049537 4.727916 42 H 6.399729 3.239110 2.152532 12.829250 4.032850 43 H 3.362963 7.398796 8.745729 7.767969 5.879041 44 H 7.108889 2.106050 2.152872 11.809206 5.000804 45 H 4.118720 8.312916 9.932601 5.643975 7.164567 46 H 2.455536 5.721194 7.879227 5.665598 4.826087 47 H 5.858996 9.678219 11.442039 3.498388 8.941538 48 H 4.854205 7.586889 9.732283 3.503401 7.224479 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856925 4.507792 17 C 3.586201 3.662135 1.400478 3.651906 4.947124 18 C 3.693102 4.459649 5.944433 4.303325 2.231790 19 C 4.457999 4.424019 2.457947 4.878291 5.847115 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941080 2.548306 3.663141 6.170618 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091407 5.112154 2.804804 5.214092 6.554167 24 C 4.957893 5.563965 7.076570 5.360066 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184583 26 C 6.194402 6.714485 8.378528 6.636015 4.748972 27 C 5.233980 5.791932 7.081811 5.410648 4.130385 28 C 7.386264 7.832971 9.479928 7.714768 5.997409 29 C 6.598501 7.055409 8.351323 6.685485 5.518911 30 C 7.568435 7.989988 9.476286 7.744372 6.327921 31 C 8.945428 9.309610 10.775917 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656858 4.977993 40 H 5.167465 5.105775 3.433306 5.655368 6.482976 41 H 5.645316 5.738288 3.432396 5.414083 7.059275 42 H 5.129773 2.887603 3.960046 6.446129 5.647553 43 H 4.968837 5.511730 7.240145 5.807234 3.512405 44 H 6.537438 4.479823 5.093919 7.346989 7.024443 45 H 6.384027 6.906575 8.651708 6.939483 4.881943 46 H 4.577297 5.181728 6.231797 4.653712 3.718302 47 H 8.327264 8.741171 10.466015 8.688265 6.895607 48 H 7.057962 7.474622 8.593887 7.015698 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866497 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800898 4.352645 6.837764 4.569120 5.043402 22 C 6.691864 7.346470 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844906 1.474387 9.298040 9.216258 25 C 4.952645 4.418291 7.270852 5.637827 5.159940 26 C 9.160861 9.208752 2.518006 10.530114 10.575914 27 C 8.135034 7.619910 2.489249 9.445288 8.997568 28 C 10.354928 10.202243 3.790253 11.718135 11.583961 29 C 9.456136 8.788643 3.771493 10.750166 10.157289 30 C 10.496199 10.022485 4.287724 11.826986 11.402485 31 C 11.842530 11.241081 5.720093 13.159599 12.612414 32 H 2.750737 3.857303 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628376 5.486150 5.771443 34 H 2.902043 4.139860 4.791176 4.181589 5.135332 35 H 4.588927 3.870988 4.121351 5.613337 5.026833 36 H 3.402004 3.024748 5.370346 4.186845 3.872563 37 H 4.571191 4.651742 4.315639 5.534680 5.600016 38 H 4.050795 2.940723 4.957544 5.114392 4.265026 39 H 3.355168 1.083172 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721617 4.830639 7.109792 4.414802 5.398656 43 H 7.612517 8.387923 2.218439 8.951153 9.636121 44 H 5.844301 4.979469 7.978430 6.428706 5.631607 45 H 9.289301 9.603529 2.749889 10.658836 10.943144 46 H 7.369371 6.657669 2.675478 8.636575 8.025436 47 H 11.288158 11.233570 4.665551 12.659247 12.613426 48 H 9.790279 8.865460 4.638582 11.031527 10.203235 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116594 8.889542 0.000000 24 C 7.804309 2.546449 9.844816 0.000000 25 C 2.096058 7.722291 5.704810 7.931757 0.000000 26 C 8.866474 3.040589 11.151281 1.406465 9.065510 27 C 7.928695 3.785775 9.802037 1.406135 7.695565 28 C 9.885592 4.426587 12.256480 2.431518 9.867198 29 C 9.051123 4.970837 11.038160 2.431243 8.620499 30 C 9.976753 5.237711 12.213621 2.813531 9.671274 31 C 11.193328 6.646522 13.486261 4.245916 10.733941 32 H 4.986678 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871121 6.152574 4.633060 3.882066 34 H 2.658149 4.642354 5.125875 6.040115 4.151326 35 H 6.441963 4.883769 5.769502 4.927684 6.570755 36 H 6.205532 5.795620 4.359811 6.424045 6.645257 37 H 7.051432 4.633136 5.967351 5.385284 7.643518 38 H 3.709967 5.718069 5.167905 5.629197 3.182080 39 H 4.733815 7.337597 3.378697 7.476986 4.359053 40 H 5.075420 8.535151 2.164661 10.006483 6.379544 41 H 5.829387 9.484965 2.145790 9.896382 5.632468 42 H 1.080850 6.991690 5.196263 8.194220 3.154959 43 H 7.673278 1.079819 9.861364 2.953570 8.536804 44 H 3.140449 8.543305 6.307216 8.497093 1.081039 45 H 9.046946 2.744150 11.396704 2.166607 9.473620 46 H 7.308762 4.047832 8.896037 2.148702 6.968477 47 H 10.748598 5.087280 13.247586 3.414328 10.790050 48 H 9.353560 5.911639 11.188425 3.414062 8.690953 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832350 6.153853 8.101088 7.535762 8.417275 33 H 5.733659 4.909765 6.823705 6.145375 7.008900 34 H 7.083221 6.476348 8.293764 7.780457 8.610060 35 H 6.262551 4.725550 7.206743 5.914085 7.064967 36 H 7.717612 6.398446 8.780433 7.641874 8.755379 37 H 6.541022 5.591919 7.645913 6.848178 7.787935 38 H 6.965604 5.254124 7.809388 6.323608 7.537071 39 H 8.870160 7.072737 9.756065 8.149007 9.442416 40 H 11.179351 10.263171 12.416470 11.595519 12.615823 41 H 11.280766 9.549389 12.217305 10.632500 11.929672 42 H 9.188363 8.482203 10.289113 9.661894 10.512507 43 H 2.932053 4.329674 4.271319 5.333229 5.317427 44 H 9.627929 8.110036 10.316024 8.910163 9.992701 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271139 0.000000 34 H 9.969283 2.631999 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730626 4.559516 1.776004 37 H 9.102766 2.483431 4.864426 4.903142 1.774367 38 H 8.700174 4.050710 2.602132 3.472970 3.491865 39 H 10.592180 4.314121 4.552822 4.598603 3.559429 40 H 13.975274 4.506072 6.160858 4.660337 6.484495 41 H 13.077552 5.801476 6.627303 6.136241 5.586589 42 H 11.776149 4.948297 3.598870 2.560377 6.873851 43 H 6.655944 5.164325 4.722177 5.433224 5.936488 44 H 10.955825 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867868 5.948314 7.113311 6.724845 46 H 4.608234 5.582592 4.415824 5.965797 3.871721 47 H 2.679506 8.980832 7.715793 9.136456 8.224849 48 H 2.681522 8.061403 6.627381 8.296529 6.131095 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164185 4.713442 2.454637 0.000000 40 H 4.993425 6.183435 6.090260 4.956631 0.000000 41 H 4.535131 6.302390 4.815644 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388229 4.703640 43 H 6.827654 5.588286 6.718536 8.400805 9.375079 44 H 7.335237 8.394377 3.709958 4.758055 7.205003 45 H 8.026138 6.748345 7.500536 9.376275 11.218930 46 H 5.569778 4.982450 4.337189 6.054026 9.507583 47 H 9.765311 8.558162 8.841857 10.813943 13.319406 48 H 7.888289 7.263633 6.398441 8.119448 11.935392 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531268 7.666843 0.000000 44 H 5.920344 4.170250 9.359241 0.000000 45 H 11.718164 9.246066 2.271331 10.118332 0.000000 46 H 8.531351 7.926961 4.798470 7.359497 4.300287 47 H 13.268182 11.104857 4.721840 11.245083 2.456556 48 H 10.575607 10.055059 6.354234 8.859974 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566591494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2606. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2541 1000. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2606. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3092 380. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000221 -0.000000794 -0.000000606 2 9 0.000000134 -0.000000849 -0.000000206 3 9 0.000000042 -0.000000090 -0.000000121 4 8 -0.000000060 0.000000338 0.000000080 5 7 -0.000000195 -0.000000296 0.000000781 6 7 0.000000125 0.000000032 -0.000000322 7 7 -0.000000195 0.000000025 0.000000848 8 7 -0.000000301 -0.000000540 0.000001401 9 7 -0.000000148 0.000001201 0.000000117 10 6 0.000000035 -0.000000092 0.000000051 11 6 0.000000104 -0.000000127 -0.000000475 12 6 -0.000000014 -0.000000465 0.000000311 13 6 0.000000049 -0.000000061 -0.000000083 14 6 0.000000166 0.000000206 -0.000000805 15 6 0.000000143 -0.000000232 -0.000000410 16 6 0.000000025 -0.000000494 -0.000000042 17 6 -0.000000078 0.000000321 -0.000000016 18 6 0.000000105 -0.000000135 -0.000000320 19 6 0.000000038 -0.000000475 -0.000000217 20 6 -0.000000089 0.000000292 0.000000045 21 6 -0.000000206 -0.000000668 0.000001021 22 6 0.000000189 -0.000000590 -0.000000525 23 6 0.000000095 -0.000000068 -0.000000088 24 6 0.000000074 0.000000126 -0.000000234 25 6 -0.000000258 -0.000000160 0.000001436 26 6 0.000000048 -0.000000009 -0.000000342 27 6 -0.000000082 0.000000547 -0.000000113 28 6 -0.000000059 0.000000198 -0.000000089 29 6 -0.000000147 0.000000835 -0.000000058 30 6 -0.000000014 0.000000707 -0.000000085 31 6 0.000000034 0.000001008 -0.000000035 32 1 0.000000187 -0.000000457 -0.000000566 33 1 -0.000000051 -0.000000389 0.000000374 34 1 -0.000000015 -0.000000781 0.000000244 35 1 0.000000105 0.000000560 -0.000000660 36 1 0.000000150 0.000000307 -0.000000809 37 1 0.000000237 0.000000163 -0.000001100 38 1 -0.000000131 0.000000406 0.000000469 39 1 -0.000000061 0.000000610 0.000000132 40 1 0.000000150 -0.000000787 -0.000000249 41 1 -0.000000067 0.000000611 0.000000082 42 1 -0.000000130 -0.000000989 0.000000906 43 1 0.000000189 -0.000000809 -0.000000567 44 1 -0.000000396 0.000000165 0.000001601 45 1 0.000000140 -0.000000323 -0.000000453 46 1 -0.000000034 0.000000686 -0.000000095 47 1 0.000000074 0.000000147 -0.000000251 48 1 -0.000000129 0.000001189 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001601 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000028 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -2.27D-11 DEPred=-7.48D-12 R= 3.04D+00 Trust test= 3.04D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.10674922D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -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 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.656352D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801157 2.573664 2 9 0 -3.571806 -1.088432 1.762076 3 9 0 -7.055758 -1.114349 -1.388142 4 8 0 -0.881493 0.248941 -1.298833 5 7 0 -2.097695 2.061158 0.693429 6 7 0 1.545450 -1.031312 0.247031 7 7 0 -1.780920 2.763222 -0.430095 8 7 0 -3.429268 3.811262 0.714026 9 7 0 8.644191 1.043177 -1.642076 10 6 0 -1.567085 -0.226786 -0.158142 11 6 0 -0.895876 -1.588491 0.252272 12 6 0 -1.417773 0.807713 0.993749 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813846 -2.555117 -0.943457 15 6 0 0.473756 -1.417741 0.869462 16 6 0 -3.985248 -0.883652 0.479319 17 6 0 -3.549060 -0.283559 -1.777165 18 6 0 2.657254 -1.002422 1.071295 19 6 0 -5.327665 -1.107729 0.209043 20 6 0 -4.888881 -0.495668 -2.100923 21 6 0 -3.082336 2.703242 1.354398 22 6 0 2.414601 -1.387448 2.368534 23 6 0 -5.757332 -0.904313 -1.097017 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610168 3.797927 -0.369603 26 6 0 5.138489 -0.616804 1.258707 27 6 0 4.007941 -0.103738 -0.816659 28 6 0 6.344637 -0.202517 0.711601 29 6 0 5.210080 0.312406 -1.373795 30 6 0 6.390328 0.267281 -0.612925 31 6 0 7.633469 0.695273 -1.181391 32 1 0 -1.542248 -2.027670 1.017396 33 1 0 -0.355613 1.018408 1.134289 34 1 0 -1.835896 0.425655 1.924256 35 1 0 -0.157223 -2.147936 -1.712959 36 1 0 -1.803881 -2.721143 -1.375111 37 1 0 -0.415029 -3.519415 -0.617076 38 1 0 -1.049491 1.210158 -1.366282 39 1 0 -2.849505 0.027232 -2.543516 40 1 0 -6.008120 -1.427819 0.988362 41 1 0 -5.258941 -0.349810 -3.109117 42 1 0 -3.501921 2.336901 2.280670 43 1 0 3.102667 -1.446922 3.198617 44 1 0 -2.616098 4.564911 -1.131408 45 1 0 5.127375 -0.983344 2.279615 46 1 0 3.094390 -0.070000 -1.398054 47 1 0 7.254713 -0.241917 1.300135 48 1 0 5.242808 0.674017 -2.395824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456573 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676226 4.289000 6.323613 0.000000 5 N 5.154892 3.637984 6.244932 2.955061 0.000000 6 N 2.575968 5.337128 8.755653 3.149412 4.799494 7 N 6.022563 4.779971 6.616443 2.808074 1.362184 8 N 7.241520 5.012557 6.467780 4.820050 2.199176 9 N 9.388879 12.859339 15.849536 9.564899 11.039881 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742966 2.970784 6.415185 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947910 14 C 3.923027 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155933 7.866537 3.052218 4.329675 16 C 5.260096 1.363208 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267836 10.020178 4.439161 5.669025 19 C 6.559978 2.344210 2.353157 4.886991 4.550734 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039664 3.844812 6.154967 4.231659 1.348581 22 C 1.725638 6.024473 10.191903 5.195343 5.921121 23 C 7.526503 3.603447 1.347137 5.014432 5.039113 24 C 4.000754 7.643279 11.181130 5.223401 6.599256 25 C 7.163521 5.417131 6.703070 4.055501 2.099770 26 C 4.730119 8.737567 12.488115 6.597781 7.736497 27 C 4.997736 8.066726 11.124449 4.925794 6.651761 28 C 6.107512 10.011203 13.594519 7.514161 8.740567 29 C 6.318623 9.429611 12.348547 6.092365 7.793274 30 C 6.798876 10.330668 13.539095 7.304121 8.773316 31 C 8.227312 11.721936 14.801718 8.527461 10.003806 32 H 2.781432 2.357079 6.084370 3.314283 4.139080 33 H 3.353852 3.895741 7.470158 2.605516 2.077627 34 H 3.475209 2.309145 6.371072 3.366068 2.063575 35 H 4.395666 4.985759 6.983094 2.537930 5.222317 36 H 4.792826 3.953890 5.492191 3.110951 5.218772 37 H 3.807221 4.640612 7.104799 3.857835 5.974243 38 H 5.276000 4.629494 6.440424 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896137 40 H 6.953442 2.578651 2.616024 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941743 3.465073 6.164500 4.902964 2.137105 43 H 2.458085 6.836722 11.150900 6.243120 6.754728 44 H 8.099244 6.422299 7.213217 4.654512 3.141266 45 H 4.460954 8.715196 12.723927 7.101431 7.999163 46 H 4.925315 7.447268 10.203738 3.989889 5.989481 47 H 6.807331 10.869384 14.586897 8.555316 9.650895 48 H 7.140770 9.904129 12.468696 6.236276 8.083973 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633109 10.635337 12.608803 0.000000 10 C 3.240263 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566552 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474082 4.457981 11.854984 1.542537 14 C 3.050496 5.429871 7.079439 10.143484 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733541 12.950510 2.585603 17 C 5.532679 3.771444 4.794574 12.265962 2.559821 18 C 1.384325 6.010960 7.768201 6.884059 4.467456 19 C 6.873644 5.288870 5.296734 14.257131 3.879799 20 C 6.870256 4.803275 5.348275 13.628009 3.857593 21 C 6.048930 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531675 7.994672 7.797482 4.856444 23 C 7.426521 5.450454 5.562050 14.542822 4.347263 24 C 2.461847 6.697405 8.586077 5.409885 5.568065 25 C 6.400855 1.327376 1.358438 11.656261 4.163058 26 C 3.755694 7.883835 9.659757 4.843554 6.864714 27 C 2.838255 6.471461 8.542968 4.846807 5.615132 28 C 4.892333 8.724892 10.565966 3.518451 7.959421 29 C 4.226365 7.468008 9.551927 3.521238 6.906410 30 C 5.089077 8.545902 10.523547 2.596356 7.985696 31 C 6.487330 9.668070 11.648439 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933023 2.742840 4.174207 9.418348 2.165306 34 H 4.045904 3.318163 3.932661 11.087483 2.198709 35 H 2.826217 5.329315 7.218626 9.362324 2.845344 36 H 4.087162 5.565235 7.048311 11.108717 2.785481 37 H 3.283415 6.432118 8.037181 10.194966 3.518417 38 H 3.789549 1.955363 4.093502 9.699041 1.947386 39 H 5.312561 3.618572 5.026588 11.573668 2.720136 40 H 7.600212 6.119319 5.845828 15.090237 4.741281 41 H 7.617605 5.381891 5.939582 14.049544 4.727916 42 H 6.399727 3.239110 2.152531 12.829251 4.032850 43 H 3.362963 7.398802 8.745734 7.767972 5.879043 44 H 7.108888 2.106050 2.152872 11.809212 5.000803 45 H 4.118724 8.312871 9.932545 5.643974 7.164554 46 H 2.455532 5.721253 7.879288 5.665598 4.826107 47 H 5.858998 9.678183 11.441994 3.498389 8.941528 48 H 4.854202 7.586937 9.732336 3.503402 7.224493 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117256 1.397962 3.856926 4.507791 17 C 3.586202 3.662134 1.400478 3.651909 4.947126 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847114 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464747 22 C 3.934239 4.625566 6.236001 4.770284 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554167 24 C 4.957893 5.563963 7.076571 5.360068 3.595841 25 C 5.686742 3.495985 4.290462 6.627009 6.184583 26 C 6.194405 6.714464 8.378523 6.636029 4.748973 27 C 5.233978 5.791951 7.081820 5.410635 4.130384 28 C 7.386266 7.832954 9.479924 7.714780 5.997410 29 C 6.598499 7.055425 8.351331 6.685474 5.518910 30 C 7.568436 7.989988 9.476288 7.744373 6.327921 31 C 8.945428 9.309611 10.775920 9.054213 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771563 39 H 3.774078 3.895029 2.132920 3.656860 4.977995 40 H 5.167465 5.105774 3.433306 5.655370 6.482975 41 H 5.645317 5.738287 3.432396 5.414086 7.059277 42 H 5.129774 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511733 7.240146 5.807233 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024444 45 H 6.384032 6.906540 8.651698 6.939508 4.881946 46 H 4.577293 5.181768 6.231813 4.653684 3.718300 47 H 8.327267 8.741145 10.466007 8.688282 6.895608 48 H 7.057959 7.474651 8.593899 7.015678 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866500 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800897 4.352643 6.837762 4.569118 5.043399 22 C 6.691862 7.346471 1.374756 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216261 25 C 4.952645 4.418289 7.270851 5.637825 5.159937 26 C 9.160854 9.208750 2.518006 10.530108 10.575913 27 C 8.135041 7.619919 2.489249 9.445295 8.997577 28 C 10.354922 10.202242 3.790253 11.718131 11.583961 29 C 9.456143 8.788652 3.771493 10.750173 10.157298 30 C 10.496200 10.022490 4.287725 11.826987 11.402490 31 C 11.842531 11.241086 5.720094 13.159601 12.612420 32 H 2.750737 3.857303 4.323177 3.978580 4.823991 33 H 4.149828 4.513290 3.628374 5.486150 5.771442 34 H 2.902041 4.139859 4.791173 4.181587 5.135330 35 H 4.588929 3.870992 4.121353 5.613340 5.026838 36 H 3.402006 3.024749 5.370347 4.186848 3.872566 37 H 4.571192 4.651743 4.315642 5.534681 5.600018 38 H 4.050796 2.940725 4.957544 5.114393 4.265027 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721616 4.830637 7.109790 4.414799 5.398653 43 H 7.612516 8.387925 2.218439 8.951151 9.636122 44 H 5.844301 4.979466 7.978430 6.428705 5.631604 45 H 9.289289 9.603524 2.749890 10.658827 10.943140 46 H 7.369385 6.657684 2.675478 8.636587 8.025449 47 H 11.288148 11.233567 4.665551 12.659239 12.613424 48 H 9.790290 8.865474 4.638583 11.031538 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116590 8.889542 0.000000 24 C 7.804306 2.546449 9.844818 0.000000 25 C 2.096058 7.722293 5.704808 7.931756 0.000000 26 C 8.866444 3.040589 11.151279 1.406465 9.065481 27 C 7.928723 3.785776 9.802045 1.406135 7.695597 28 C 9.885567 4.426587 12.256478 2.431518 9.867172 29 C 9.051149 4.970839 11.038167 2.431243 8.620530 30 C 9.976754 5.237713 12.213624 2.813532 9.671277 31 C 11.193330 6.646524 13.486265 4.245917 10.733944 32 H 4.986679 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871123 6.152573 4.633058 3.882066 34 H 2.658149 4.642354 5.125872 6.040112 4.151326 35 H 6.441963 4.883769 5.769506 4.927686 6.570756 36 H 6.205531 5.795620 4.359814 6.424047 6.645255 37 H 7.051432 4.633136 5.967353 5.385288 7.643518 38 H 3.709967 5.718071 5.167907 5.629197 3.182080 39 H 4.733812 7.337600 3.378697 7.476990 4.359050 40 H 5.075418 8.535147 2.164662 10.006482 6.379543 41 H 5.829383 9.484967 2.145790 9.896386 5.632464 42 H 1.080850 6.991690 5.196260 8.194217 3.154959 43 H 7.673282 1.079819 9.861363 2.953570 8.536810 44 H 3.140449 8.543307 6.307214 8.497093 1.081039 45 H 9.046894 2.744148 11.396698 2.166607 9.473568 46 H 7.308817 4.047835 8.896049 2.148702 6.968540 47 H 10.748557 5.087279 13.247582 3.414328 10.790007 48 H 9.353605 5.911641 11.188436 3.414062 8.691007 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101089 7.535760 8.417275 33 H 5.733634 4.909788 6.823685 6.145394 7.008899 34 H 7.083200 6.476365 8.293747 7.780472 8.610059 35 H 6.262565 4.725536 7.206755 5.914072 7.064967 36 H 7.717626 6.398434 8.780444 7.641863 8.755379 37 H 6.541045 5.591900 7.645932 6.848162 7.787937 38 H 6.965590 5.254143 7.809377 6.323625 7.537072 39 H 8.870160 7.072748 9.756066 8.149017 9.442421 40 H 11.179345 10.263176 12.416464 11.595524 12.615824 41 H 11.280768 9.549399 12.217307 10.632509 11.929678 42 H 9.188334 8.482228 10.289087 9.661918 10.512507 43 H 2.932050 4.329677 4.271318 5.333233 5.317429 44 H 9.627899 8.110070 10.315998 8.910197 9.992704 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969283 2.632000 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730625 4.559516 1.776004 37 H 9.102766 2.483430 4.864427 4.903142 1.774367 38 H 8.700177 4.050710 2.602131 3.472969 3.491865 39 H 10.592186 4.314121 4.552821 4.598602 3.559433 40 H 13.975275 4.506071 6.160857 4.660335 6.484497 41 H 13.077559 5.801476 6.627302 6.136239 5.586595 42 H 11.776150 4.948298 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722182 5.433226 5.936487 44 H 10.955830 7.016597 4.777118 5.203772 7.172627 45 H 4.590950 6.867873 5.948272 7.113276 6.724871 46 H 4.608234 5.582587 4.415871 5.965831 3.871688 47 H 2.679506 8.980834 7.715763 9.136430 8.224867 48 H 2.681522 8.061400 6.627414 8.296554 6.131072 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830394 0.000000 39 H 3.164185 4.713444 2.454638 0.000000 40 H 4.993428 6.183436 6.090261 4.956631 0.000000 41 H 4.535133 6.302392 4.815646 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703638 43 H 6.827653 5.588284 6.718540 8.400808 9.375076 44 H 7.335235 8.394377 3.709959 4.758052 7.205002 45 H 8.026162 6.748385 7.500512 9.376272 11.218919 46 H 5.569753 4.982410 4.337230 6.054042 9.507594 47 H 9.765328 8.558191 8.841838 10.813941 13.319396 48 H 7.888269 7.263603 6.398470 8.119462 11.935402 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531270 7.666846 0.000000 44 H 5.920341 4.170250 9.359248 0.000000 45 H 11.718163 9.246014 2.271323 10.118279 0.000000 46 H 8.531364 7.927011 4.798475 7.359563 4.300288 47 H 13.268183 11.104816 4.721838 11.245039 2.456555 48 H 10.575619 10.055101 6.354239 8.860033 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565116438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3287 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2510 995. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000196 -0.000000760 -0.000000624 2 9 0.000000104 -0.000000849 -0.000000265 3 9 -0.000000066 -0.000000108 -0.000000143 4 8 -0.000000104 0.000000415 0.000000228 5 7 -0.000000092 -0.000000430 0.000000695 6 7 -0.000000068 0.000000034 -0.000000389 7 7 -0.000000338 -0.000000120 0.000001301 8 7 -0.000000348 -0.000000355 0.000001374 9 7 -0.000000218 0.000001169 0.000000148 10 6 -0.000000086 -0.000000063 -0.000000026 11 6 0.000000139 -0.000000147 -0.000000396 12 6 -0.000000078 -0.000000352 0.000000373 13 6 -0.000000124 -0.000000123 -0.000000023 14 6 0.000000148 0.000000285 -0.000000747 15 6 0.000000082 -0.000000289 -0.000000479 16 6 0.000000267 -0.000000384 -0.000000336 17 6 0.000000113 0.000000280 0.000000274 18 6 0.000000169 -0.000000153 -0.000000413 19 6 0.000000167 -0.000000496 -0.000000038 20 6 0.000000084 0.000000349 -0.000000068 21 6 0.000000012 -0.000000862 0.000000964 22 6 0.000000122 -0.000000607 -0.000000417 23 6 -0.000000032 -0.000000106 -0.000000078 24 6 -0.000000026 0.000000155 -0.000000368 25 6 -0.000000297 0.000000003 0.000001174 26 6 0.000000118 -0.000000038 -0.000000262 27 6 0.000000034 0.000000611 -0.000000159 28 6 0.000000147 0.000000291 -0.000000298 29 6 -0.000000092 0.000000856 -0.000000013 30 6 -0.000000170 0.000000654 -0.000000049 31 6 0.000000054 0.000001031 -0.000000028 32 1 0.000000205 -0.000000433 -0.000000631 33 1 -0.000000093 -0.000000413 0.000000377 34 1 0.000000074 -0.000000741 0.000000169 35 1 0.000000103 0.000000524 -0.000000670 36 1 0.000000195 0.000000312 -0.000000791 37 1 0.000000254 0.000000171 -0.000001117 38 1 -0.000000129 0.000000282 0.000000429 39 1 -0.000000140 0.000000602 0.000000127 40 1 0.000000095 -0.000000791 -0.000000253 41 1 -0.000000102 0.000000608 0.000000047 42 1 -0.000000123 -0.000001027 0.000000899 43 1 0.000000236 -0.000000802 -0.000000483 44 1 -0.000000402 0.000000196 0.000001590 45 1 0.000000134 -0.000000389 -0.000000409 46 1 -0.000000052 0.000000704 -0.000000067 47 1 0.000000055 0.000000116 -0.000000268 48 1 -0.000000125 0.000001190 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001590 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000048 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 1.86D-11 DEPred=-7.66D-12 R=-2.44D+00 Trust test=-2.44D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.39790423D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 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-3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00401 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00001 -0.00001 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.198476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801141 2.573675 2 9 0 -3.571810 -1.088424 1.762078 3 9 0 -7.055754 -1.114360 -1.388148 4 8 0 -0.881491 0.248935 -1.298831 5 7 0 -2.097695 2.061161 0.693420 6 7 0 1.545449 -1.031313 0.247036 7 7 0 -1.780919 2.763219 -0.430106 8 7 0 -3.429267 3.811266 0.714007 9 7 0 8.644186 1.043185 -1.642078 10 6 0 -1.567085 -0.226787 -0.158139 11 6 0 -0.895876 -1.588491 0.252282 12 6 0 -1.417774 0.807718 0.993747 13 6 0 -3.056456 -0.467856 -0.479198 14 6 0 -0.813846 -2.555123 -0.943442 15 6 0 0.473756 -1.417737 0.869471 16 6 0 -3.985249 -0.883650 0.479319 17 6 0 -3.549056 -0.283570 -1.777166 18 6 0 2.657254 -1.002420 1.071299 19 6 0 -5.327665 -1.107730 0.209041 20 6 0 -4.888876 -0.495681 -2.100926 21 6 0 -3.082336 2.703249 1.354385 22 6 0 2.414601 -1.387435 2.368541 23 6 0 -5.757329 -0.904322 -1.097021 24 6 0 3.950184 -0.573004 0.507603 25 6 0 -2.610167 3.797925 -0.369621 26 6 0 5.138500 -0.616862 1.258686 27 6 0 4.007929 -0.103682 -0.816639 28 6 0 6.344647 -0.202572 0.711580 29 6 0 5.210066 0.312464 -1.373776 30 6 0 6.390325 0.267284 -0.612926 31 6 0 7.633465 0.695278 -1.181392 32 1 0 -1.542249 -2.027664 1.017408 33 1 0 -0.355615 1.018413 1.134288 34 1 0 -1.835898 0.425664 1.924256 35 1 0 -0.157224 -2.147944 -1.712946 36 1 0 -1.803881 -2.721152 -1.375095 37 1 0 -0.415028 -3.519418 -0.617055 38 1 0 -1.049490 1.210151 -1.366285 39 1 0 -2.849500 0.027218 -2.543518 40 1 0 -6.008122 -1.427816 0.988361 41 1 0 -5.258933 -0.349829 -3.109122 42 1 0 -3.501923 2.336912 2.280658 43 1 0 3.102668 -1.446897 3.198625 44 1 0 -2.616094 4.564906 -1.131429 45 1 0 5.127395 -0.983453 2.279577 46 1 0 3.094369 -0.069903 -1.398018 47 1 0 7.254732 -0.242018 1.300097 48 1 0 5.242785 0.674120 -2.395789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456577 0.000000 3 F 8.782203 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154890 3.637984 6.244935 2.955060 0.000000 6 N 2.575969 5.337130 8.755651 3.149409 4.799495 7 N 6.022560 4.779970 6.616446 2.808074 1.362183 8 N 7.241518 5.012558 6.467787 4.820050 2.199176 9 N 9.388878 12.859339 15.849530 9.564893 11.039875 10 C 3.913958 2.906644 5.694401 1.413339 2.498280 11 C 2.854686 3.112905 6.392175 2.404639 3.867677 12 C 3.742964 2.970784 6.415187 2.419866 1.457260 13 C 5.059764 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132482 6.421446 2.827298 5.063364 15 C 1.768805 4.155936 7.866537 3.052216 4.329675 16 C 5.260099 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761932 3.702432 18 C 2.554503 6.267840 10.020177 4.439158 5.669026 19 C 6.559981 2.344210 2.353157 4.886991 4.550735 20 C 7.441399 4.124174 2.363510 4.154148 4.704944 21 C 6.039662 3.844812 6.154972 4.231659 1.348581 22 C 1.725638 6.024478 10.191905 5.195340 5.921120 23 C 7.526505 3.603447 1.347137 5.014432 5.039115 24 C 4.000753 7.643282 11.181128 5.223397 6.599257 25 C 7.163518 5.417131 6.703074 4.055500 2.099770 26 C 4.730119 8.737579 12.488118 6.597787 7.736527 27 C 4.997735 8.066718 11.124440 4.925776 6.651726 28 C 6.107512 10.011214 13.594520 7.514165 8.740592 29 C 6.318622 9.429603 12.348537 6.092349 7.793241 30 C 6.798875 10.330669 13.539090 7.304116 8.773313 31 C 8.227311 11.721937 14.801713 8.527455 10.003801 32 H 2.781434 2.357080 6.084370 3.314283 4.139080 33 H 3.353848 3.895741 7.470159 2.605515 2.077626 34 H 3.475209 2.309146 6.371074 3.366068 2.063575 35 H 4.395667 4.985758 6.983088 2.537929 5.222317 36 H 4.792827 3.953888 5.492187 3.110954 5.218773 37 H 3.807222 4.640613 7.104796 3.857835 5.974242 38 H 5.275998 4.629493 6.440422 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896139 40 H 6.953447 2.578651 2.616024 5.858762 5.248942 41 H 8.398246 5.207735 2.602850 4.774691 5.501420 42 H 5.941743 3.465074 6.164506 4.902964 2.137105 43 H 2.458086 6.836726 11.150901 6.243115 6.754724 44 H 8.099241 6.422298 7.213220 4.654512 3.141266 45 H 4.460954 8.715216 12.723933 7.101443 7.999218 46 H 4.925314 7.447250 10.203724 3.989857 5.989413 47 H 6.807332 10.869400 14.586901 8.555325 9.650937 48 H 7.140769 9.904115 12.468683 6.236253 8.083918 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958192 2.263724 0.000000 9 N 7.633109 10.635329 12.608794 0.000000 10 C 3.240262 3.009955 4.531471 10.396392 0.000000 11 C 2.504105 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404137 1.555421 13 C 4.692806 3.474083 4.457983 11.854980 1.542536 14 C 3.050493 5.429871 7.079440 10.143485 2.570061 15 C 1.298182 4.924718 6.526885 8.894939 2.576698 16 C 5.537543 4.357267 4.733543 12.950508 2.585602 17 C 5.532675 3.771445 4.794577 12.265956 2.559820 18 C 1.384325 6.010959 7.768202 6.884059 4.467456 19 C 6.873644 5.288871 5.296737 14.257128 3.879799 20 C 6.870252 4.803277 5.348280 13.628001 3.857593 21 C 6.048931 2.209455 1.325951 12.216625 3.628888 22 C 2.320137 6.531673 7.994672 7.797481 4.856444 23 C 7.426519 5.450456 5.562056 14.542816 4.347263 24 C 2.461847 6.697404 8.586077 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656251 4.163058 26 C 3.755692 7.883865 9.659794 4.843554 6.864723 27 C 2.838258 6.471421 8.542925 4.846807 5.615118 28 C 4.892332 8.724917 10.565997 3.518451 7.959428 29 C 4.226367 7.467971 9.551886 3.521239 6.906398 30 C 5.089078 8.545896 10.523542 2.596356 7.985694 31 C 6.487331 9.668063 11.648432 1.163970 9.303084 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933025 2.742839 4.174207 9.418346 2.165306 34 H 4.045906 3.318163 3.932662 11.087481 2.198709 35 H 2.826215 5.329315 7.218626 9.362326 2.845344 36 H 4.087160 5.565236 7.048312 11.108718 2.785482 37 H 3.283411 6.432117 8.037182 10.194968 3.518417 38 H 3.789548 1.955362 4.093502 9.699036 1.947386 39 H 5.312556 3.618574 5.026591 11.573660 2.720136 40 H 7.600212 6.119320 5.845832 15.090235 4.741281 41 H 7.617600 5.381893 5.939588 14.049535 4.727915 42 H 6.399728 3.239110 2.152532 12.829246 4.032850 43 H 3.362963 7.398796 8.745729 7.767969 5.879041 44 H 7.108887 2.106050 2.152872 11.809200 5.000803 45 H 4.118719 8.312926 9.932613 5.643975 7.164570 46 H 2.455537 5.721177 7.879210 5.665598 4.826082 47 H 5.858996 9.678225 11.442048 3.498388 8.941540 48 H 4.854205 7.586874 9.732266 3.503401 7.224474 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497642 0.000000 16 C 3.176881 3.117256 1.397962 3.856924 4.507792 17 C 3.586201 3.662134 1.400478 3.651906 4.947124 18 C 3.693102 4.459649 5.944432 4.303325 2.231790 19 C 4.457998 4.424019 2.457947 4.878290 5.847115 20 C 4.761919 4.829534 2.447150 4.710301 6.199296 21 C 4.941080 2.548306 3.663141 6.170618 5.464747 22 C 3.934240 4.625566 6.236001 4.770283 2.452552 23 C 5.091407 5.112155 2.804804 5.214092 6.554167 24 C 4.957893 5.563965 7.076569 5.360066 3.595841 25 C 5.686742 3.495985 4.290463 6.627009 6.184582 26 C 6.194402 6.714489 8.378529 6.636012 4.748972 27 C 5.233980 5.791925 7.081809 5.410652 4.130385 28 C 7.386264 7.832974 9.479929 7.714766 5.997409 29 C 6.598501 7.055403 8.351320 6.685489 5.518912 30 C 7.568435 7.989986 9.476285 7.744373 6.327921 31 C 8.945428 9.309609 10.775916 9.054214 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158977 2.587047 34 H 2.781359 1.089329 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570767 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723372 38 H 3.236626 2.422259 2.762343 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656858 4.977993 40 H 5.167464 5.105775 3.433306 5.655368 6.482976 41 H 5.645315 5.738288 3.432396 5.414082 7.059274 42 H 5.129773 2.887603 3.960047 6.446129 5.647553 43 H 4.968837 5.511730 7.240145 5.807234 3.512405 44 H 6.537438 4.479823 5.093920 7.346989 7.024443 45 H 6.384026 6.906583 8.651710 6.939477 4.881942 46 H 4.577298 5.181717 6.231793 4.653719 3.718303 47 H 8.327264 8.741177 10.466016 8.688261 6.895607 48 H 7.057963 7.474614 8.593883 7.015704 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866497 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800899 4.352646 6.837764 4.569122 5.043403 22 C 6.691864 7.346470 1.374757 8.042659 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844905 1.474387 9.298040 9.216257 25 C 4.952646 4.418291 7.270852 5.637827 5.159941 26 C 9.160862 9.208752 2.518006 10.530115 10.575914 27 C 8.135032 7.619907 2.489249 9.445286 8.997566 28 C 10.354929 10.202243 3.790253 11.718136 11.583960 29 C 9.456134 8.788640 3.771493 10.750164 10.157287 30 C 10.496199 10.022484 4.287724 11.826985 11.402484 31 C 11.842529 11.241079 5.720094 13.159598 12.612413 32 H 2.750737 3.857303 4.323177 3.978581 4.823991 33 H 4.149828 4.513290 3.628376 5.486150 5.771443 34 H 2.902043 4.139860 4.791177 4.181590 5.135332 35 H 4.588926 3.870987 4.121350 5.613336 5.026832 36 H 3.402004 3.024748 5.370345 4.186844 3.872563 37 H 4.571191 4.651742 4.315638 5.534679 5.600016 38 H 4.050795 2.940723 4.957544 5.114392 4.265025 39 H 3.355168 1.083172 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721619 4.830640 7.109792 4.414803 5.398657 43 H 7.612518 8.387923 2.218439 8.951153 9.636121 44 H 5.844301 4.979468 7.978429 6.428707 5.631607 45 H 9.289304 9.603530 2.749889 10.658838 10.943144 46 H 7.369367 6.657664 2.675478 8.636572 8.025432 47 H 11.288160 11.233571 4.665551 12.659249 12.613427 48 H 9.790276 8.865456 4.638583 11.031524 10.203231 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116595 8.889543 0.000000 24 C 7.804308 2.546449 9.844816 0.000000 25 C 2.096058 7.722292 5.704811 7.931756 0.000000 26 C 8.866479 3.040590 11.151282 1.406466 9.065515 27 C 7.928686 3.785774 9.802035 1.406135 7.695554 28 C 9.885596 4.426588 12.256480 2.431518 9.867201 29 C 9.051113 4.970836 11.038157 2.431243 8.620488 30 C 9.976750 5.237711 12.213620 2.813531 9.671270 31 C 11.193325 6.646523 13.486260 4.245916 10.733936 32 H 4.986679 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871122 6.152574 4.633060 3.882066 34 H 2.658149 4.642355 5.125875 6.040115 4.151326 35 H 6.441963 4.883769 5.769501 4.927684 6.570755 36 H 6.205532 5.795620 4.359810 6.424045 6.645257 37 H 7.051432 4.633135 5.967351 5.385284 7.643518 38 H 3.709967 5.718069 5.167905 5.629195 3.182079 39 H 4.733815 7.337597 3.378697 7.476985 4.359053 40 H 5.075421 8.535151 2.164661 10.006483 6.379545 41 H 5.829387 9.484965 2.145790 9.896380 5.632468 42 H 1.080850 6.991691 5.196265 8.194219 3.154959 43 H 7.673279 1.079819 9.861364 2.953569 8.536804 44 H 3.140449 8.543305 6.307217 8.497091 1.081040 45 H 9.046957 2.744151 11.396705 2.166607 9.473631 46 H 7.308747 4.047832 8.896033 2.148702 6.968459 47 H 10.748606 5.087280 13.247587 3.414328 10.790057 48 H 9.353545 5.911638 11.188422 3.414062 8.690935 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832349 6.153853 8.101088 7.535763 8.417275 33 H 5.733664 4.909758 6.823708 6.145368 7.008898 34 H 7.083225 6.476343 8.293767 7.780452 8.610059 35 H 6.262548 4.725555 7.206741 5.914088 7.064968 36 H 7.717610 6.398449 8.780431 7.641877 8.755379 37 H 6.541018 5.591925 7.645910 6.848184 7.787936 38 H 6.965607 5.254118 7.809390 6.323602 7.537068 39 H 8.870160 7.072734 9.756064 8.149004 9.442414 40 H 11.179352 10.263169 12.416470 11.595517 12.615823 41 H 11.280766 9.549387 12.217304 10.632497 11.929670 42 H 9.188369 8.482194 10.289117 9.661885 10.512505 43 H 2.932053 4.329673 4.271319 5.333229 5.317427 44 H 9.627934 8.110024 10.316027 8.910151 9.992697 45 H 1.084772 3.407896 2.133094 3.877270 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324193 3.271139 0.000000 34 H 9.969282 2.632000 1.779506 0.000000 35 H 8.310313 3.063919 4.262853 4.761370 0.000000 36 H 10.038577 2.504685 4.730626 4.559516 1.776004 37 H 9.102767 2.483431 4.864426 4.903142 1.774367 38 H 8.700172 4.050710 2.602133 3.472970 3.491864 39 H 10.592178 4.314121 4.552822 4.598603 3.559429 40 H 13.975273 4.506072 6.160858 4.660337 6.484494 41 H 13.077550 5.801476 6.627303 6.136241 5.586588 42 H 11.776146 4.948297 3.598869 2.560377 6.873851 43 H 6.655944 5.164325 4.722177 5.433225 5.936488 44 H 10.955820 7.016597 4.777118 5.203772 7.172626 45 H 4.590951 6.867867 5.948323 7.113319 6.724840 46 H 4.608234 5.582593 4.415811 5.965788 3.871729 47 H 2.679506 8.980832 7.715799 9.136462 8.224845 48 H 2.681522 8.061404 6.627371 8.296521 6.131102 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164185 4.713442 2.454636 0.000000 40 H 4.993424 6.183435 6.090260 4.956631 0.000000 41 H 4.535130 6.302389 4.815644 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388229 4.703642 43 H 6.827654 5.588286 6.718536 8.400805 9.375080 44 H 7.335237 8.394377 3.709958 4.758054 7.205004 45 H 8.026133 6.748336 7.500541 9.376276 11.218932 46 H 5.569785 4.982461 4.337178 6.054022 9.507580 47 H 9.765308 8.558156 8.841861 10.813943 13.319407 48 H 7.888294 7.263641 6.398432 8.119444 11.935389 41 42 43 44 45 41 H 0.000000 42 H 6.273388 0.000000 43 H 10.531268 7.666844 0.000000 44 H 5.920345 4.170250 9.359241 0.000000 45 H 11.718164 9.246077 2.271333 10.118343 0.000000 46 H 8.531347 7.926946 4.798469 7.359478 4.300287 47 H 13.268182 11.104864 4.721841 11.245090 2.456557 48 H 10.575603 10.055045 6.354233 8.859955 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567203400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1336. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3409 3228. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2061. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2774 1516. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000204 -0.000000809 -0.000000569 2 9 0.000000146 -0.000000852 -0.000000184 3 9 0.000000115 -0.000000079 -0.000000103 4 8 -0.000000043 0.000000313 0.000000040 5 7 -0.000000243 -0.000000235 0.000000776 6 7 0.000000169 0.000000036 -0.000000300 7 7 -0.000000145 0.000000081 0.000000714 8 7 -0.000000282 -0.000000613 0.000001436 9 7 -0.000000110 0.000001215 0.000000102 10 6 0.000000104 -0.000000085 0.000000049 11 6 0.000000123 -0.000000134 -0.000000491 12 6 0.000000002 -0.000000497 0.000000301 13 6 0.000000130 -0.000000035 -0.000000080 14 6 0.000000178 0.000000185 -0.000000821 15 6 0.000000217 -0.000000206 -0.000000410 16 6 -0.000000084 -0.000000540 0.000000093 17 6 -0.000000175 0.000000332 -0.000000158 18 6 0.000000062 -0.000000130 -0.000000341 19 6 -0.000000006 -0.000000469 -0.000000281 20 6 -0.000000146 0.000000270 0.000000088 21 6 -0.000000294 -0.000000610 0.000001077 22 6 0.000000211 -0.000000580 -0.000000551 23 6 0.000000115 -0.000000057 -0.000000114 24 6 0.000000152 0.000000117 -0.000000163 25 6 -0.000000234 -0.000000204 0.000001473 26 6 0.000000031 0.000000013 -0.000000401 27 6 -0.000000104 0.000000527 -0.000000086 28 6 -0.000000131 0.000000183 -0.000000079 29 6 -0.000000097 0.000000840 -0.000000053 30 6 0.000000016 0.000000709 -0.000000069 31 6 -0.000000068 0.000000971 0.000000004 32 1 0.000000161 -0.000000465 -0.000000541 33 1 -0.000000022 -0.000000389 0.000000373 34 1 -0.000000039 -0.000000803 0.000000273 35 1 0.000000105 0.000000569 -0.000000653 36 1 0.000000127 0.000000303 -0.000000817 37 1 0.000000231 0.000000166 -0.000001093 38 1 -0.000000145 0.000000436 0.000000495 39 1 -0.000000038 0.000000616 0.000000125 40 1 0.000000167 -0.000000783 -0.000000254 41 1 -0.000000052 0.000000609 0.000000107 42 1 -0.000000127 -0.000000977 0.000000892 43 1 0.000000175 -0.000000813 -0.000000586 44 1 -0.000000394 0.000000154 0.000001605 45 1 0.000000141 -0.000000306 -0.000000485 46 1 -0.000000040 0.000000684 -0.000000105 47 1 0.000000067 0.000000154 -0.000000265 48 1 -0.000000127 0.000001191 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001605 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000046 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -3.64D-11 DEPred=-1.20D-11 R= 3.04D+00 Trust test= 3.04D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.42233723D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 -0.00000 0.00000 0.00000 0.00000 2.25020 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 -0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 -0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 -0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13390 -0.00000 0.00000 0.00001 0.00001 3.13391 D5 -2.78353 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99644 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00275 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.311492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801160 2.573662 2 9 0 -3.571806 -1.088432 1.762076 3 9 0 -7.055758 -1.114348 -1.388141 4 8 0 -0.881494 0.248941 -1.298834 5 7 0 -2.097694 2.061158 0.693428 6 7 0 1.545450 -1.031312 0.247030 7 7 0 -1.780920 2.763222 -0.430095 8 7 0 -3.429267 3.811262 0.714026 9 7 0 8.644191 1.043179 -1.642075 10 6 0 -1.567085 -0.226786 -0.158142 11 6 0 -0.895876 -1.588492 0.252271 12 6 0 -1.417773 0.807713 0.993748 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813847 -2.555118 -0.943458 15 6 0 0.473756 -1.417742 0.869462 16 6 0 -3.985248 -0.883651 0.479319 17 6 0 -3.549060 -0.283559 -1.777165 18 6 0 2.657254 -1.002423 1.071295 19 6 0 -5.327664 -1.107728 0.209043 20 6 0 -4.888882 -0.495667 -2.100922 21 6 0 -3.082335 2.703242 1.354398 22 6 0 2.414601 -1.387451 2.368534 23 6 0 -5.757332 -0.904312 -1.097016 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610168 3.797927 -0.369603 26 6 0 5.138489 -0.616802 1.258708 27 6 0 4.007942 -0.103740 -0.816660 28 6 0 6.344636 -0.202514 0.711602 29 6 0 5.210080 0.312404 -1.373796 30 6 0 6.390328 0.267282 -0.612925 31 6 0 7.633469 0.695274 -1.181390 32 1 0 -1.542248 -2.027670 1.017396 33 1 0 -0.355613 1.018408 1.134289 34 1 0 -1.835895 0.425655 1.924256 35 1 0 -0.157223 -2.147936 -1.712959 36 1 0 -1.803881 -2.721143 -1.375112 37 1 0 -0.415030 -3.519415 -0.617076 38 1 0 -1.049490 1.210158 -1.366282 39 1 0 -2.849506 0.027232 -2.543517 40 1 0 -6.008120 -1.427818 0.988363 41 1 0 -5.258942 -0.349809 -3.109116 42 1 0 -3.501920 2.336901 2.280670 43 1 0 3.102667 -1.446926 3.198616 44 1 0 -2.616097 4.564911 -1.131408 45 1 0 5.127374 -0.983340 2.279617 46 1 0 3.094391 -0.070004 -1.398055 47 1 0 7.254712 -0.241913 1.300137 48 1 0 5.242808 0.674014 -2.395825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456572 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676227 4.288999 6.323613 0.000000 5 N 5.154894 3.637984 6.244931 2.955061 0.000000 6 N 2.575968 5.337128 8.755653 3.149412 4.799493 7 N 6.022565 4.779971 6.616443 2.808074 1.362184 8 N 7.241522 5.012557 6.467780 4.820050 2.199176 9 N 9.388879 12.859338 15.849536 9.564899 11.039880 10 C 3.913959 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112904 6.392176 2.404640 3.867677 12 C 3.742967 2.970784 6.415185 2.419867 1.457261 13 C 5.059764 2.382019 4.151933 2.432295 2.947910 14 C 3.923026 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155933 7.866537 3.052219 4.329675 16 C 5.260096 1.363207 3.601203 3.752051 3.504369 17 C 6.303255 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267836 10.020178 4.439162 5.669025 19 C 6.559978 2.344210 2.353157 4.886991 4.550733 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039665 3.844812 6.154966 4.231659 1.348581 22 C 1.725638 6.024472 10.191903 5.195344 5.921122 23 C 7.526503 3.603447 1.347137 5.014432 5.039112 24 C 4.000754 7.643278 11.181130 5.223401 6.599256 25 C 7.163522 5.417131 6.703070 4.055501 2.099770 26 C 4.730119 8.737565 12.488115 6.597781 7.736495 27 C 4.997736 8.066726 11.124449 4.925795 6.651762 28 C 6.107512 10.011202 13.594518 7.514161 8.740565 29 C 6.318623 9.429610 12.348547 6.092365 7.793274 30 C 6.798876 10.330667 13.539095 7.304122 8.773315 31 C 8.227312 11.721936 14.801719 8.527461 10.003805 32 H 2.781432 2.357078 6.084370 3.314283 4.139080 33 H 3.353854 3.895740 7.470157 2.605516 2.077627 34 H 3.475211 2.309144 6.371071 3.366068 2.063575 35 H 4.395665 4.985759 6.983094 2.537930 5.222318 36 H 4.792826 3.953890 5.492192 3.110951 5.218772 37 H 3.807220 4.640612 7.104799 3.857835 5.974243 38 H 5.276001 4.629494 6.440424 0.978115 2.462791 39 H 6.519097 4.506057 4.508953 2.339115 3.896137 40 H 6.953442 2.578651 2.616024 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941745 3.465073 6.164500 4.902964 2.137105 43 H 2.458085 6.836721 11.150899 6.243121 6.754730 44 H 8.099246 6.422299 7.213217 4.654512 3.141266 45 H 4.460954 8.715194 12.723927 7.101430 7.999160 46 H 4.925315 7.447268 10.203738 3.989891 5.989483 47 H 6.807331 10.869382 14.586897 8.555316 9.650893 48 H 7.140770 9.904129 12.468697 6.236277 8.083974 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958190 2.263725 0.000000 9 N 7.633109 10.635336 12.608802 0.000000 10 C 3.240262 3.009955 4.531471 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566551 2.446062 3.625694 10.404139 1.555421 13 C 4.692807 3.474082 4.457981 11.854984 1.542537 14 C 3.050496 5.429871 7.079439 10.143484 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733541 12.950510 2.585603 17 C 5.532679 3.771444 4.794574 12.265963 2.559821 18 C 1.384325 6.010960 7.768201 6.884059 4.467457 19 C 6.873644 5.288870 5.296733 14.257131 3.879799 20 C 6.870256 4.803275 5.348275 13.628009 3.857593 21 C 6.048929 2.209455 1.325951 12.216631 3.628888 22 C 2.320137 6.531676 7.994673 7.797482 4.856445 23 C 7.426521 5.450454 5.562050 14.542822 4.347263 24 C 2.461847 6.697405 8.586076 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656260 4.163058 26 C 3.755694 7.883833 9.659755 4.843555 6.864714 27 C 2.838255 6.471462 8.542968 4.846807 5.615132 28 C 4.892333 8.724891 10.565963 3.518451 7.959420 29 C 4.226365 7.468009 9.551928 3.521239 6.906410 30 C 5.089077 8.545901 10.523546 2.596356 7.985696 31 C 6.487330 9.668070 11.648438 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966606 2.150741 33 H 2.933022 2.742840 4.174207 9.418348 2.165306 34 H 4.045903 3.318163 3.932661 11.087482 2.198708 35 H 2.826217 5.329315 7.218627 9.362324 2.845344 36 H 4.087162 5.565235 7.048311 11.108717 2.785481 37 H 3.283416 6.432118 8.037181 10.194967 3.518417 38 H 3.789548 1.955363 4.093502 9.699041 1.947386 39 H 5.312561 3.618572 5.026588 11.573668 2.720136 40 H 7.600211 6.119319 5.845828 15.090237 4.741281 41 H 7.617605 5.381891 5.939582 14.049545 4.727916 42 H 6.399726 3.239110 2.152531 12.829250 4.032850 43 H 3.362963 7.398804 8.745735 7.767972 5.879043 44 H 7.108887 2.106050 2.152872 11.809211 5.000804 45 H 4.118724 8.312868 9.932541 5.643975 7.164553 46 H 2.455532 5.721256 7.879291 5.665598 4.826108 47 H 5.858998 9.678181 11.441991 3.498389 8.941527 48 H 4.854202 7.586939 9.732337 3.503402 7.224494 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117255 1.397962 3.856926 4.507791 17 C 3.586202 3.662133 1.400478 3.651909 4.947126 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878293 5.847114 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663139 6.170618 5.464747 22 C 3.934239 4.625567 6.236001 4.770284 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554167 24 C 4.957893 5.563963 7.076571 5.360069 3.595841 25 C 5.686742 3.495985 4.290462 6.627009 6.184583 26 C 6.194405 6.714463 8.378522 6.636030 4.748973 27 C 5.233978 5.791951 7.081820 5.410635 4.130384 28 C 7.386266 7.832953 9.479924 7.714781 5.997410 29 C 6.598499 7.055425 8.351331 6.685474 5.518910 30 C 7.568436 7.989987 9.476288 7.744373 6.327921 31 C 8.945428 9.309610 10.775920 9.054214 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723374 38 H 3.236626 2.422258 2.762345 3.796262 3.771563 39 H 3.774078 3.895029 2.132920 3.656860 4.977996 40 H 5.167465 5.105773 3.433306 5.655370 6.482975 41 H 5.645317 5.738287 3.432396 5.414086 7.059277 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511734 7.240146 5.807232 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024444 45 H 6.384032 6.906538 8.651697 6.939509 4.881946 46 H 4.577292 5.181769 6.231814 4.653683 3.718300 47 H 8.327267 8.741143 10.466006 8.688284 6.895609 48 H 7.057959 7.474652 8.593900 7.015677 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866500 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800897 4.352643 6.837762 4.569118 5.043398 22 C 6.691861 7.346472 1.374756 8.042656 8.608843 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941560 7.844909 1.474387 9.298040 9.216261 25 C 4.952645 4.418289 7.270851 5.637825 5.159937 26 C 9.160853 9.208750 2.518006 10.530108 10.575913 27 C 8.135041 7.619920 2.489249 9.445295 8.997577 28 C 10.354922 10.202242 3.790253 11.718130 11.583961 29 C 9.456143 8.788653 3.771493 10.750173 10.157299 30 C 10.496200 10.022490 4.287725 11.826987 11.402491 31 C 11.842531 11.241086 5.720094 13.159601 12.612420 32 H 2.750736 3.857302 4.323177 3.978580 4.823991 33 H 4.149827 4.513290 3.628373 5.486149 5.771442 34 H 2.902041 4.139859 4.791173 4.181587 5.135330 35 H 4.588930 3.870993 4.121353 5.613341 5.026838 36 H 3.402006 3.024750 5.370348 4.186848 3.872566 37 H 4.571191 4.651743 4.315643 5.534680 5.600018 38 H 4.050796 2.940725 4.957544 5.114393 4.265028 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721616 4.830637 7.109789 4.414799 5.398653 43 H 7.612516 8.387925 2.218439 8.951150 9.636122 44 H 5.844301 4.979467 7.978430 6.428705 5.631604 45 H 9.289288 9.603524 2.749890 10.658826 10.943140 46 H 7.369385 6.657685 2.675478 8.636588 8.025450 47 H 11.288147 11.233567 4.665551 12.659239 12.613424 48 H 9.790291 8.865474 4.638583 11.031538 10.203248 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116590 8.889541 0.000000 24 C 7.804305 2.546449 9.844818 0.000000 25 C 2.096058 7.722295 5.704808 7.931756 0.000000 26 C 8.866442 3.040588 11.151278 1.406465 9.065479 27 C 7.928724 3.785777 9.802045 1.406135 7.695598 28 C 9.885564 4.426587 12.256478 2.431518 9.867170 29 C 9.051149 4.970839 11.038167 2.431243 8.620531 30 C 9.976753 5.237713 12.213624 2.813532 9.671276 31 C 11.193329 6.646524 13.486265 4.245917 10.733944 32 H 4.986678 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871124 6.152573 4.633057 3.882066 34 H 2.658148 4.642354 5.125872 6.040111 4.151326 35 H 6.441963 4.883769 5.769507 4.927687 6.570756 36 H 6.205531 5.795620 4.359814 6.424047 6.645255 37 H 7.051432 4.633136 5.967353 5.385288 7.643518 38 H 3.709967 5.718072 5.167907 5.629197 3.182080 39 H 4.733812 7.337601 3.378697 7.476991 4.359050 40 H 5.075417 8.535147 2.164662 10.006481 6.379543 41 H 5.829382 9.484967 2.145790 9.896387 5.632464 42 H 1.080850 6.991691 5.196259 8.194216 3.154959 43 H 7.673284 1.079819 9.861363 2.953570 8.536811 44 H 3.140449 8.543309 6.307214 8.497093 1.081040 45 H 9.046890 2.744148 11.396697 2.166607 9.473564 46 H 7.308819 4.047835 8.896049 2.148702 6.968543 47 H 10.748554 5.087279 13.247581 3.414328 10.790004 48 H 9.353606 5.911641 11.188436 3.414062 8.691009 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101089 7.535760 8.417274 33 H 5.733633 4.909788 6.823683 6.145394 7.008898 34 H 7.083199 6.476365 8.293746 7.780472 8.610059 35 H 6.262566 4.725535 7.206756 5.914072 7.064968 36 H 7.717627 6.398434 8.780444 7.641863 8.755380 37 H 6.541047 5.591900 7.645934 6.848162 7.787938 38 H 6.965589 5.254144 7.809376 6.323625 7.537072 39 H 8.870160 7.072748 9.756066 8.149018 9.442422 40 H 11.179344 10.263176 12.416463 11.595524 12.615823 41 H 11.280768 9.549399 12.217307 10.632510 11.929679 42 H 9.188331 8.482229 10.289085 9.661918 10.512506 43 H 2.932050 4.329678 4.271318 5.333233 5.317430 44 H 9.627897 8.110072 10.315996 8.910198 9.992704 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324194 3.271140 0.000000 34 H 9.969282 2.632000 1.779506 0.000000 35 H 8.310312 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730625 4.559516 1.776004 37 H 9.102768 2.483430 4.864427 4.903142 1.774367 38 H 8.700177 4.050710 2.602131 3.472969 3.491865 39 H 10.592187 4.314121 4.552821 4.598601 3.559434 40 H 13.975275 4.506071 6.160857 4.660335 6.484498 41 H 13.077560 5.801476 6.627302 6.136238 5.586596 42 H 11.776149 4.948298 3.598870 2.560377 6.873852 43 H 6.655947 5.164323 4.722184 5.433227 5.936486 44 H 10.955830 7.016597 4.777118 5.203772 7.172628 45 H 4.590951 6.867873 5.948270 7.113273 6.724872 46 H 4.608234 5.582587 4.415872 5.965832 3.871686 47 H 2.679506 8.980834 7.715760 9.136428 8.224868 48 H 2.681522 8.061400 6.627415 8.296555 6.131072 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830394 0.000000 39 H 3.164185 4.713444 2.454638 0.000000 40 H 4.993428 6.183435 6.090261 4.956631 0.000000 41 H 4.535133 6.302392 4.815646 2.503486 4.302640 42 H 6.467757 7.226497 4.536983 5.388227 4.703638 43 H 6.827652 5.588283 6.718541 8.400809 9.375075 44 H 7.335235 8.394377 3.709959 4.758052 7.205002 45 H 8.026163 6.748388 7.500510 9.376272 11.218918 46 H 5.569752 4.982409 4.337231 6.054043 9.507595 47 H 9.765329 8.558193 8.841837 10.813942 13.319396 48 H 7.888269 7.263603 6.398471 8.119463 11.935402 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531270 7.666847 0.000000 44 H 5.920341 4.170250 9.359250 0.000000 45 H 11.718163 9.246011 2.271322 10.118277 0.000000 46 H 8.531365 7.927012 4.798475 7.359566 4.300288 47 H 13.268183 11.104813 4.721838 11.245036 2.456555 48 H 10.575620 10.055102 6.354239 8.860035 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565022775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2968. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1351 330. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000235 -0.000000777 -0.000000513 2 9 0.000000130 -0.000000865 -0.000000170 3 9 0.000000044 -0.000000088 -0.000000116 4 8 -0.000000079 0.000000369 0.000000211 5 7 0.000000023 -0.000000663 0.000000775 6 7 0.000000169 0.000000086 -0.000000402 7 7 -0.000000307 -0.000000006 0.000001180 8 7 -0.000000179 -0.000000414 0.000001225 9 7 -0.000000112 0.000001206 0.000000099 10 6 -0.000000031 -0.000000035 -0.000000061 11 6 0.000000077 -0.000000165 -0.000000469 12 6 -0.000000066 -0.000000398 0.000000381 13 6 -0.000000029 -0.000000116 0.000000053 14 6 0.000000141 0.000000290 -0.000000739 15 6 0.000000022 -0.000000295 -0.000000468 16 6 0.000000115 -0.000000414 -0.000000368 17 6 0.000000016 0.000000285 0.000000140 18 6 0.000000117 -0.000000178 -0.000000362 19 6 0.000000140 -0.000000481 -0.000000122 20 6 0.000000044 0.000000328 -0.000000008 21 6 -0.000000161 -0.000000601 0.000000931 22 6 0.000000152 -0.000000564 -0.000000544 23 6 -0.000000076 -0.000000118 -0.000000073 24 6 -0.000000076 0.000000152 -0.000000392 25 6 -0.000000495 0.000000083 0.000001328 26 6 0.000000053 -0.000000046 -0.000000283 27 6 0.000000053 0.000000597 -0.000000087 28 6 0.000000197 0.000000312 -0.000000324 29 6 -0.000000110 0.000000851 -0.000000010 30 6 -0.000000105 0.000000671 -0.000000075 31 6 -0.000000148 0.000000964 0.000000065 32 1 0.000000173 -0.000000448 -0.000000599 33 1 -0.000000055 -0.000000405 0.000000375 34 1 0.000000059 -0.000000752 0.000000208 35 1 0.000000123 0.000000540 -0.000000689 36 1 0.000000176 0.000000314 -0.000000793 37 1 0.000000264 0.000000159 -0.000001105 38 1 -0.000000148 0.000000310 0.000000435 39 1 -0.000000109 0.000000613 0.000000122 40 1 0.000000111 -0.000000786 -0.000000258 41 1 -0.000000084 0.000000610 0.000000057 42 1 -0.000000114 -0.000001077 0.000000932 43 1 0.000000191 -0.000000801 -0.000000516 44 1 -0.000000380 0.000000139 0.000001621 45 1 0.000000140 -0.000000379 -0.000000406 46 1 -0.000000025 0.000000696 -0.000000064 47 1 0.000000043 0.000000126 -0.000000269 48 1 -0.000000122 0.000001174 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001621 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000037 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 9.32D-11 DEPred=-1.31D-11 R=-7.11D+00 Trust test=-7.11D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.32093399D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.224899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801149 2.573670 2 9 0 -3.571810 -1.088427 1.762078 3 9 0 -7.055756 -1.114355 -1.388146 4 8 0 -0.881492 0.248936 -1.298832 5 7 0 -2.097694 2.061159 0.693424 6 7 0 1.545449 -1.031313 0.247034 7 7 0 -1.780918 2.763220 -0.430101 8 7 0 -3.429265 3.811265 0.714014 9 7 0 8.644187 1.043185 -1.642077 10 6 0 -1.567085 -0.226787 -0.158140 11 6 0 -0.895876 -1.588492 0.252278 12 6 0 -1.417773 0.807715 0.993748 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813847 -2.555121 -0.943448 15 6 0 0.473756 -1.417740 0.869467 16 6 0 -3.985249 -0.883651 0.479319 17 6 0 -3.549057 -0.283566 -1.777165 18 6 0 2.657254 -1.002421 1.071297 19 6 0 -5.327665 -1.107729 0.209042 20 6 0 -4.888878 -0.495675 -2.100925 21 6 0 -3.082334 2.703247 1.354390 22 6 0 2.414601 -1.387441 2.368538 23 6 0 -5.757330 -0.904318 -1.097019 24 6 0 3.950184 -0.573004 0.507603 25 6 0 -2.610165 3.797926 -0.369614 26 6 0 5.138495 -0.616838 1.258694 27 6 0 4.007933 -0.103705 -0.816647 28 6 0 6.344642 -0.202548 0.711588 29 6 0 5.210070 0.312441 -1.373784 30 6 0 6.390325 0.267285 -0.612926 31 6 0 7.633465 0.695278 -1.181392 32 1 0 -1.542249 -2.027667 1.017404 33 1 0 -0.355613 1.018410 1.134288 34 1 0 -1.835897 0.425660 1.924256 35 1 0 -0.157224 -2.147942 -1.712951 36 1 0 -1.803882 -2.721149 -1.375101 37 1 0 -0.415029 -3.519417 -0.617063 38 1 0 -1.049490 1.210152 -1.366284 39 1 0 -2.849502 0.027223 -2.543517 40 1 0 -6.008122 -1.427817 0.988361 41 1 0 -5.258936 -0.349821 -3.109120 42 1 0 -3.501921 2.336908 2.280662 43 1 0 3.102667 -1.446908 3.198622 44 1 0 -2.616092 4.564908 -1.131421 45 1 0 5.127386 -0.983408 2.279592 46 1 0 3.094377 -0.069943 -1.398032 47 1 0 7.254724 -0.241976 1.300113 48 1 0 5.242793 0.674079 -2.395803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456576 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676225 4.289000 6.323612 0.000000 5 N 5.154891 3.637985 6.244934 2.955060 0.000000 6 N 2.575969 5.337130 8.755652 3.149410 4.799494 7 N 6.022561 4.779972 6.616446 2.808074 1.362183 8 N 7.241520 5.012559 6.467786 4.820050 2.199176 9 N 9.388878 12.859339 15.849532 9.564894 11.039874 10 C 3.913958 2.906644 5.694401 1.413339 2.498280 11 C 2.854686 3.112905 6.392176 2.404639 3.867677 12 C 3.742965 2.970785 6.415187 2.419867 1.457260 13 C 5.059764 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260099 1.363208 3.601203 3.752050 3.504370 17 C 6.303254 3.629678 3.624705 2.761931 3.702432 18 C 2.554503 6.267839 10.020177 4.439159 5.669025 19 C 6.559981 2.344210 2.353157 4.886991 4.550736 20 C 7.441399 4.124174 2.363510 4.154148 4.704944 21 C 6.039664 3.844813 6.154971 4.231659 1.348581 22 C 1.725638 6.024477 10.191904 5.195341 5.921120 23 C 7.526505 3.603447 1.347137 5.014432 5.039115 24 C 4.000753 7.643282 11.181128 5.223398 6.599255 25 C 7.163519 5.417132 6.703074 4.055501 2.099770 26 C 4.730119 8.737574 12.488117 6.597784 7.736513 27 C 4.997735 8.066722 11.124443 4.925783 6.651738 28 C 6.107512 10.011210 13.594519 7.514163 8.740580 29 C 6.318622 9.429606 12.348540 6.092355 7.793252 30 C 6.798876 10.330669 13.539091 7.304117 8.773312 31 C 8.227312 11.721937 14.801714 8.527457 10.003800 32 H 2.781434 2.357080 6.084370 3.314283 4.139080 33 H 3.353849 3.895742 7.470159 2.605516 2.077626 34 H 3.475209 2.309146 6.371074 3.366068 2.063576 35 H 4.395666 4.985759 6.983090 2.537929 5.222317 36 H 4.792827 3.953889 5.492189 3.110953 5.218773 37 H 3.807222 4.640613 7.104798 3.857834 5.974242 38 H 5.275999 4.629494 6.440423 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339115 3.896138 40 H 6.953446 2.578651 2.616024 5.858762 5.248942 41 H 8.398247 5.207735 2.602850 4.774690 5.501419 42 H 5.941744 3.465074 6.164504 4.902964 2.137105 43 H 2.458085 6.836725 11.150901 6.243116 6.754725 44 H 8.099242 6.422300 7.213221 4.654512 3.141266 45 H 4.460954 8.715209 12.723931 7.101438 7.999194 46 H 4.925314 7.447258 10.203729 3.989869 5.989439 47 H 6.807332 10.869394 14.586899 8.555321 9.650918 48 H 7.140769 9.904121 12.468687 6.236261 8.083938 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958190 2.263724 0.000000 9 N 7.633109 10.635328 12.608793 0.000000 10 C 3.240262 3.009955 4.531472 10.396392 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566552 2.446062 3.625694 10.404136 1.555421 13 C 4.692806 3.474083 4.457983 11.854981 1.542537 14 C 3.050494 5.429871 7.079440 10.143485 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733544 12.950508 2.585603 17 C 5.532676 3.771445 4.794577 12.265957 2.559821 18 C 1.384324 6.010958 7.768200 6.884059 4.467456 19 C 6.873644 5.288872 5.296737 14.257128 3.879800 20 C 6.870254 4.803277 5.348279 13.628003 3.857593 21 C 6.048930 2.209455 1.325951 12.216624 3.628888 22 C 2.320137 6.531673 7.994671 7.797481 4.856444 23 C 7.426520 5.450456 5.562055 14.542818 4.347264 24 C 2.461847 6.697403 8.586075 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656251 4.163058 26 C 3.755693 7.883850 9.659777 4.843555 6.864719 27 C 2.838256 6.471434 8.542940 4.846807 5.615123 28 C 4.892332 8.724904 10.565981 3.518451 7.959425 29 C 4.226366 7.467983 9.551899 3.521239 6.906402 30 C 5.089077 8.545895 10.523541 2.596356 7.985694 31 C 6.487330 9.668062 11.648431 1.163970 9.303084 32 H 3.334678 5.010472 6.143778 10.966606 2.150741 33 H 2.933023 2.742839 4.174207 9.418345 2.165306 34 H 4.045905 3.318163 3.932662 11.087480 2.198709 35 H 2.826216 5.329314 7.218626 9.362325 2.845344 36 H 4.087161 5.565236 7.048313 11.108718 2.785482 37 H 3.283413 6.432118 8.037182 10.194968 3.518417 38 H 3.789548 1.955363 4.093502 9.699036 1.947386 39 H 5.312558 3.618573 5.026590 11.573661 2.720136 40 H 7.600212 6.119320 5.845832 15.090236 4.741282 41 H 7.617602 5.381893 5.939587 14.049537 4.727916 42 H 6.399727 3.239110 2.152532 12.829245 4.032850 43 H 3.362963 7.398798 8.745730 7.767970 5.879041 44 H 7.108886 2.106050 2.152872 11.809199 5.000804 45 H 4.118721 8.312901 9.932583 5.643975 7.164563 46 H 2.455535 5.721206 7.879239 5.665598 4.826091 47 H 5.858997 9.678205 11.442023 3.498389 8.941535 48 H 4.854204 7.586896 9.732290 3.503401 7.224481 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117257 1.397962 3.856925 4.507792 17 C 3.586201 3.662134 1.400478 3.651907 4.947124 18 C 3.693102 4.459647 5.944433 4.303326 2.231790 19 C 4.457999 4.424019 2.457947 4.878292 5.847115 20 C 4.761919 4.829534 2.447150 4.710303 6.199296 21 C 4.941080 2.548306 3.663141 6.170618 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563963 7.076569 5.360067 3.595841 25 C 5.686742 3.495985 4.290463 6.627010 6.184582 26 C 6.194403 6.714478 8.378526 6.636019 4.748972 27 C 5.233979 5.791934 7.081813 5.410645 4.130385 28 C 7.386265 7.832965 9.479927 7.714772 5.997410 29 C 6.598500 7.055410 8.351324 6.685483 5.518911 30 C 7.568435 7.989985 9.476286 7.744373 6.327921 31 C 8.945428 9.309608 10.775917 9.054214 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158977 2.587046 34 H 2.781359 1.089329 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656859 4.977994 40 H 5.167465 5.105775 3.433306 5.655369 6.482976 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129774 2.887603 3.960046 6.446129 5.647553 43 H 4.968837 5.511731 7.240145 5.807233 3.512405 44 H 6.537438 4.479823 5.093920 7.346989 7.024443 45 H 6.384029 6.906565 8.651705 6.939490 4.881944 46 H 4.577295 5.181736 6.231800 4.653705 3.718301 47 H 8.327265 8.741162 10.466012 8.688270 6.895608 48 H 7.057961 7.474627 8.593888 7.015693 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800900 4.352645 6.837762 4.569122 5.043402 22 C 6.691864 7.346470 1.374756 8.042658 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844906 1.474387 9.298040 9.216258 25 C 4.952647 4.418291 7.270850 5.637828 5.159941 26 C 9.160859 9.208751 2.518006 10.530112 10.575913 27 C 8.135035 7.619911 2.489249 9.445289 8.997569 28 C 10.354926 10.202242 3.790253 11.718134 11.583960 29 C 9.456137 8.788644 3.771493 10.750167 10.157290 30 C 10.496199 10.022485 4.287724 11.826986 11.402485 31 C 11.842529 11.241081 5.720094 13.159599 12.612414 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149828 4.513290 3.628374 5.486151 5.771442 34 H 2.902043 4.139860 4.791175 4.181589 5.135332 35 H 4.588928 3.870989 4.121352 5.613338 5.026834 36 H 3.402005 3.024749 5.370346 4.186846 3.872565 37 H 4.571192 4.651743 4.315640 5.534680 5.600017 38 H 4.050795 2.940723 4.957543 5.114392 4.265026 39 H 3.355168 1.083172 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721618 4.830639 7.109790 4.414803 5.398656 43 H 7.612518 8.387924 2.218439 8.951153 9.636121 44 H 5.844302 4.979469 7.978428 6.428708 5.631607 45 H 9.289298 9.603527 2.749890 10.658834 10.943143 46 H 7.369374 6.657671 2.675478 8.636578 8.025438 47 H 11.288155 11.233568 4.665551 12.659245 12.613425 48 H 9.790281 8.865462 4.638582 11.031529 10.203236 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116594 8.889543 0.000000 24 C 7.804305 2.546449 9.844816 0.000000 25 C 2.096058 7.722291 5.704811 7.931753 0.000000 26 C 8.866463 3.040589 11.151280 1.406465 9.065499 27 C 7.928699 3.785775 9.802038 1.406135 7.695569 28 C 9.885582 4.426587 12.256479 2.431518 9.867186 29 C 9.051125 4.970837 11.038160 2.431243 8.620501 30 C 9.976749 5.237712 12.213621 2.813532 9.671269 31 C 11.193324 6.646523 13.486261 4.245917 10.733935 32 H 4.986679 4.229908 4.847639 5.704626 6.082911 33 H 3.212807 3.871121 6.152574 4.633057 3.882066 34 H 2.658149 4.642355 5.125874 6.040113 4.151326 35 H 6.441963 4.883769 5.769503 4.927685 6.570755 36 H 6.205533 5.795620 4.359812 6.424046 6.645257 37 H 7.051432 4.633135 5.967352 5.385286 7.643518 38 H 3.709967 5.718069 5.167906 5.629195 3.182079 39 H 4.733814 7.337598 3.378697 7.476986 4.359052 40 H 5.075421 8.535150 2.164661 10.006482 6.379546 41 H 5.829386 9.484965 2.145790 9.896382 5.632467 42 H 1.080850 6.991690 5.196263 8.194217 3.154959 43 H 7.673280 1.079819 9.861364 2.953570 8.536805 44 H 3.140449 8.543305 6.307218 8.497089 1.081039 45 H 9.046930 2.744150 11.396702 2.166607 9.473603 46 H 7.308773 4.047833 8.896039 2.148702 6.968489 47 H 10.748584 5.087280 13.247585 3.414329 10.790033 48 H 9.353566 5.911639 11.188426 3.414062 8.690961 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101089 7.535762 8.417275 33 H 5.733650 4.909768 6.823697 6.145377 7.008897 34 H 7.083214 6.476351 8.293758 7.780459 8.610058 35 H 6.262555 4.725547 7.206747 5.914082 7.064968 36 H 7.717617 6.398443 8.780436 7.641871 8.755380 37 H 6.541029 5.591915 7.645919 6.848175 7.787937 38 H 6.965599 5.254127 7.809383 6.323610 7.537068 39 H 8.870159 7.072739 9.756064 8.149008 9.442416 40 H 11.179350 10.263172 12.416468 11.595520 12.615823 41 H 11.280766 9.549391 12.217304 10.632501 11.929673 42 H 9.188353 8.482206 10.289103 9.661896 10.512503 43 H 2.932052 4.329675 4.271319 5.333230 5.317428 44 H 9.627917 8.110039 10.316011 8.910165 9.992695 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324192 3.271139 0.000000 34 H 9.969281 2.632000 1.779506 0.000000 35 H 8.310312 3.063919 4.262853 4.761370 0.000000 36 H 10.038577 2.504685 4.730626 4.559516 1.776004 37 H 9.102768 2.483431 4.864426 4.903142 1.774367 38 H 8.700172 4.050710 2.602132 3.472969 3.491864 39 H 10.592180 4.314121 4.552821 4.598602 3.559430 40 H 13.975274 4.506072 6.160859 4.660337 6.484495 41 H 13.077552 5.801476 6.627303 6.136240 5.586591 42 H 11.776145 4.948298 3.598870 2.560377 6.873851 43 H 6.655945 5.164324 4.722178 5.433225 5.936487 44 H 10.955819 7.016597 4.777118 5.203772 7.172626 45 H 4.590951 6.867870 5.948301 7.113301 6.724853 46 H 4.608234 5.582590 4.415834 5.965804 3.871713 47 H 2.679506 8.980833 7.715783 9.136448 8.224854 48 H 2.681522 8.061402 6.627387 8.296533 6.131090 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713443 2.454637 0.000000 40 H 4.993426 6.183436 6.090260 4.956631 0.000000 41 H 4.535132 6.302391 4.815644 2.503486 4.302640 42 H 6.467758 7.226498 4.536983 5.388228 4.703642 43 H 6.827653 5.588285 6.718537 8.400806 9.375079 44 H 7.335237 8.394377 3.709958 4.758054 7.205005 45 H 8.026145 6.748357 7.500528 9.376274 11.218928 46 H 5.569772 4.982440 4.337197 6.054029 9.507586 47 H 9.765317 8.558171 8.841850 10.813942 13.319403 48 H 7.888284 7.263626 6.398446 8.119450 11.935394 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531268 7.666844 0.000000 44 H 5.920344 4.170250 9.359242 0.000000 45 H 11.718163 9.246051 2.271329 10.118315 0.000000 46 H 8.531353 7.926971 4.798471 7.359509 4.300287 47 H 13.268182 11.104843 4.721840 11.245066 2.456556 48 H 10.575608 10.055065 6.354235 8.859982 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566193207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1279 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2733 1901. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000192 -0.000000790 -0.000000612 2 9 0.000000148 -0.000000837 -0.000000269 3 9 0.000000048 -0.000000091 -0.000000121 4 8 -0.000000044 0.000000333 0.000000085 5 7 -0.000000310 -0.000000175 0.000000776 6 7 0.000000000 0.000000011 -0.000000318 7 7 -0.000000126 0.000000025 0.000000780 8 7 -0.000000322 -0.000000617 0.000001515 9 7 -0.000000148 0.000001197 0.000000120 10 6 0.000000052 -0.000000098 0.000000036 11 6 0.000000157 -0.000000153 -0.000000453 12 6 -0.000000018 -0.000000482 0.000000312 13 6 0.000000064 -0.000000049 -0.000000041 14 6 0.000000178 0.000000213 -0.000000797 15 6 0.000000217 -0.000000208 -0.000000445 16 6 0.000000028 -0.000000510 0.000000066 17 6 -0.000000108 0.000000322 -0.000000070 18 6 0.000000065 -0.000000134 -0.000000415 19 6 0.000000049 -0.000000475 -0.000000219 20 6 -0.000000093 0.000000293 0.000000040 21 6 -0.000000245 -0.000000687 0.000001099 22 6 0.000000183 -0.000000605 -0.000000441 23 6 0.000000092 -0.000000063 -0.000000107 24 6 0.000000179 0.000000127 -0.000000160 25 6 -0.000000197 -0.000000215 0.000001386 26 6 0.000000090 0.000000008 -0.000000358 27 6 -0.000000086 0.000000549 -0.000000136 28 6 -0.000000099 0.000000213 -0.000000143 29 6 -0.000000036 0.000000856 -0.000000059 30 6 0.000000013 0.000000702 -0.000000058 31 6 -0.000000079 0.000000975 0.000000009 32 1 0.000000170 -0.000000451 -0.000000570 33 1 -0.000000043 -0.000000395 0.000000373 34 1 -0.000000019 -0.000000788 0.000000241 35 1 0.000000095 0.000000549 -0.000000649 36 1 0.000000146 0.000000307 -0.000000810 37 1 0.000000230 0.000000183 -0.000001105 38 1 -0.000000143 0.000000424 0.000000476 39 1 -0.000000066 0.000000608 0.000000125 40 1 0.000000152 -0.000000785 -0.000000253 41 1 -0.000000060 0.000000610 0.000000089 42 1 -0.000000107 -0.000000973 0.000000856 43 1 0.000000206 -0.000000812 -0.000000538 44 1 -0.000000393 0.000000190 0.000001573 45 1 0.000000136 -0.000000320 -0.000000486 46 1 -0.000000065 0.000000688 -0.000000110 47 1 0.000000052 0.000000144 -0.000000265 48 1 -0.000000136 0.000001187 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001573 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000035 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -6.73D-11 DEPred=-5.22D-12 R= 1.29D+01 Trust test= 1.29D+01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.41263973D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 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0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.428111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801160 2.573662 2 9 0 -3.571805 -1.088433 1.762075 3 9 0 -7.055758 -1.114348 -1.388141 4 8 0 -0.881494 0.248942 -1.298834 5 7 0 -2.097695 2.061157 0.693430 6 7 0 1.545450 -1.031312 0.247030 7 7 0 -1.780920 2.763222 -0.430093 8 7 0 -3.429268 3.811261 0.714028 9 7 0 8.644192 1.043177 -1.642075 10 6 0 -1.567085 -0.226786 -0.158142 11 6 0 -0.895876 -1.588491 0.252270 12 6 0 -1.417773 0.807713 0.993749 13 6 0 -3.056457 -0.467853 -0.479199 14 6 0 -0.813846 -2.555117 -0.943459 15 6 0 0.473756 -1.417742 0.869461 16 6 0 -3.985247 -0.883652 0.479319 17 6 0 -3.549060 -0.283558 -1.777165 18 6 0 2.657254 -1.002423 1.071294 19 6 0 -5.327664 -1.107729 0.209043 20 6 0 -4.888882 -0.495666 -2.100922 21 6 0 -3.082335 2.703241 1.354400 22 6 0 2.414601 -1.387450 2.368533 23 6 0 -5.757332 -0.904312 -1.097017 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610169 3.797927 -0.369601 26 6 0 5.138488 -0.616797 1.258709 27 6 0 4.007943 -0.103745 -0.816662 28 6 0 6.344635 -0.202509 0.711604 29 6 0 5.210081 0.312398 -1.373798 30 6 0 6.390328 0.267281 -0.612925 31 6 0 7.633469 0.695272 -1.181390 32 1 0 -1.542248 -2.027670 1.017395 33 1 0 -0.355613 1.018408 1.134289 34 1 0 -1.835895 0.425654 1.924256 35 1 0 -0.157223 -2.147935 -1.712960 36 1 0 -1.803881 -2.721142 -1.375113 37 1 0 -0.415029 -3.519414 -0.617078 38 1 0 -1.049490 1.210159 -1.366281 39 1 0 -2.849506 0.027234 -2.543517 40 1 0 -6.008120 -1.427819 0.988362 41 1 0 -5.258942 -0.349808 -3.109116 42 1 0 -3.501920 2.336899 2.280671 43 1 0 3.102667 -1.446925 3.198616 44 1 0 -2.616098 4.564912 -1.131405 45 1 0 5.127372 -0.983331 2.279620 46 1 0 3.094393 -0.070013 -1.398058 47 1 0 7.254711 -0.241904 1.300140 48 1 0 5.242811 0.674004 -2.395828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782199 4.697070 0.000000 4 O 4.676227 4.288999 6.323613 0.000000 5 N 5.154893 3.637984 6.244931 2.955061 0.000000 6 N 2.575968 5.337127 8.755653 3.149413 4.799494 7 N 6.022564 4.779971 6.616443 2.808074 1.362184 8 N 7.241520 5.012557 6.467780 4.820050 2.199176 9 N 9.388879 12.859338 15.849537 9.564899 11.039882 10 C 3.913959 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112903 6.392176 2.404640 3.867677 12 C 3.742966 2.970783 6.415185 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947910 14 C 3.923026 4.132483 6.421450 2.827298 5.063364 15 C 1.768805 4.155932 7.866537 3.052219 4.329675 16 C 5.260095 1.363208 3.601203 3.752050 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267835 10.020178 4.439162 5.669025 19 C 6.559977 2.344210 2.353157 4.886991 4.550733 20 C 7.441398 4.124174 2.363510 4.154148 4.704942 21 C 6.039664 3.844812 6.154966 4.231659 1.348581 22 C 1.725638 6.024472 10.191903 5.195344 5.921121 23 C 7.526502 3.603447 1.347137 5.014432 5.039112 24 C 4.000754 7.643278 11.181130 5.223401 6.599256 25 C 7.163521 5.417131 6.703070 4.055501 2.099770 26 C 4.730119 8.737564 12.488115 6.597780 7.736493 27 C 4.997736 8.066726 11.124450 4.925796 6.651766 28 C 6.107512 10.011201 13.594518 7.514160 8.740564 29 C 6.318623 9.429611 12.348548 6.092367 7.793278 30 C 6.798876 10.330667 13.539095 7.304122 8.773317 31 C 8.227312 11.721936 14.801719 8.527461 10.003807 32 H 2.781432 2.357078 6.084369 3.314283 4.139080 33 H 3.353853 3.895740 7.470157 2.605516 2.077627 34 H 3.475209 2.309144 6.371071 3.366068 2.063575 35 H 4.395666 4.985759 6.983094 2.537930 5.222318 36 H 4.792826 3.953890 5.492192 3.110951 5.218772 37 H 3.807221 4.640611 7.104799 3.857835 5.974242 38 H 5.276000 4.629494 6.440424 0.978115 2.462791 39 H 6.519097 4.506057 4.508953 2.339116 3.896137 40 H 6.953441 2.578651 2.616024 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774691 5.501417 42 H 5.941743 3.465073 6.164500 4.902964 2.137105 43 H 2.458085 6.836720 11.150899 6.243120 6.754729 44 H 8.099244 6.422299 7.213216 4.654512 3.141266 45 H 4.460954 8.715193 12.723926 7.101429 7.999156 46 H 4.925315 7.447269 10.203739 3.989893 5.989489 47 H 6.807331 10.869381 14.586896 8.555315 9.650890 48 H 7.140770 9.904130 12.468698 6.236279 8.083980 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633109 10.635338 12.608804 0.000000 10 C 3.240262 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566552 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474082 4.457981 11.854984 1.542537 14 C 3.050496 5.429871 7.079439 10.143484 2.570061 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537542 4.357267 4.733541 12.950510 2.585603 17 C 5.532679 3.771444 4.794574 12.265963 2.559821 18 C 1.384325 6.010960 7.768201 6.884059 4.467456 19 C 6.873644 5.288870 5.296733 14.257131 3.879799 20 C 6.870256 4.803274 5.348275 13.628010 3.857593 21 C 6.048930 2.209456 1.325951 12.216632 3.628888 22 C 2.320137 6.531675 7.994672 7.797482 4.856444 23 C 7.426521 5.450453 5.562050 14.542822 4.347263 24 C 2.461847 6.697405 8.586076 5.409885 5.568065 25 C 6.400855 1.327376 1.358438 11.656263 4.163058 26 C 3.755694 7.883831 9.659752 4.843555 6.864713 27 C 2.838255 6.471466 8.542973 4.846807 5.615133 28 C 4.892333 8.724889 10.565961 3.518451 7.959420 29 C 4.226365 7.468013 9.551933 3.521239 6.906412 30 C 5.089077 8.545902 10.523548 2.596356 7.985696 31 C 6.487330 9.668071 11.648440 1.163970 9.303087 32 H 3.334677 5.010472 6.143776 10.966606 2.150741 33 H 2.933022 2.742840 4.174207 9.418349 2.165306 34 H 4.045903 3.318163 3.932661 11.087483 2.198709 35 H 2.826217 5.329315 7.218627 9.362324 2.845344 36 H 4.087162 5.565235 7.048311 11.108717 2.785481 37 H 3.283415 6.432118 8.037181 10.194966 3.518417 38 H 3.789549 1.955363 4.093502 9.699042 1.947386 39 H 5.312561 3.618572 5.026588 11.573669 2.720136 40 H 7.600211 6.119318 5.845828 15.090237 4.741281 41 H 7.617605 5.381891 5.939582 14.049545 4.727916 42 H 6.399726 3.239110 2.152531 12.829252 4.032850 43 H 3.362963 7.398803 8.745734 7.767972 5.879043 44 H 7.108888 2.106050 2.152872 11.809214 5.000803 45 H 4.118724 8.312864 9.932536 5.643974 7.164551 46 H 2.455531 5.721263 7.879299 5.665598 4.826110 47 H 5.858998 9.678178 11.441987 3.498389 8.941526 48 H 4.854202 7.586946 9.732345 3.503402 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176880 3.117255 1.397962 3.856926 4.507791 17 C 3.586202 3.662134 1.400478 3.651909 4.947126 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457998 4.424018 2.457947 4.878293 5.847114 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663140 6.170618 5.464746 22 C 3.934239 4.625566 6.236001 4.770284 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554167 24 C 4.957893 5.563963 7.076571 5.360069 3.595841 25 C 5.686741 3.495985 4.290462 6.627009 6.184583 26 C 6.194405 6.714461 8.378522 6.636031 4.748973 27 C 5.233978 5.791954 7.081821 5.410633 4.130384 28 C 7.386266 7.832952 9.479923 7.714782 5.997410 29 C 6.598499 7.055428 8.351332 6.685472 5.518910 30 C 7.568436 7.989988 9.476289 7.744373 6.327921 31 C 8.945428 9.309611 10.775920 9.054214 7.741596 32 H 1.093659 2.838212 2.639251 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796262 3.771563 39 H 3.774078 3.895030 2.132920 3.656861 4.977996 40 H 5.167464 5.105773 3.433306 5.655370 6.482974 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511733 7.240146 5.807232 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024444 45 H 6.384033 6.906534 8.651696 6.939512 4.881946 46 H 4.577292 5.181774 6.231816 4.653680 3.718300 47 H 8.327268 8.741141 10.466006 8.688285 6.895609 48 H 7.057959 7.474656 8.593901 7.015675 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866500 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800897 4.352643 6.837761 4.569118 5.043399 22 C 6.691861 7.346471 1.374756 8.042655 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941560 7.844910 1.474387 9.298040 9.216261 25 C 4.952644 4.418289 7.270851 5.637825 5.159937 26 C 9.160852 9.208750 2.518006 10.530107 10.575913 27 C 8.135042 7.619921 2.489249 9.445296 8.997578 28 C 10.354921 10.202242 3.790253 11.718130 11.583961 29 C 9.456144 8.788653 3.771493 10.750173 10.157300 30 C 10.496200 10.022490 4.287725 11.826987 11.402491 31 C 11.842531 11.241086 5.720094 13.159601 12.612421 32 H 2.750736 3.857302 4.323177 3.978580 4.823991 33 H 4.149827 4.513290 3.628373 5.486149 5.771442 34 H 2.902041 4.139859 4.791173 4.181587 5.135330 35 H 4.588929 3.870993 4.121353 5.613340 5.026838 36 H 3.402006 3.024750 5.370348 4.186848 3.872566 37 H 4.571191 4.651744 4.315643 5.534680 5.600018 38 H 4.050796 2.940725 4.957544 5.114393 4.265028 39 H 3.355168 1.083172 6.667193 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721616 4.830637 7.109789 4.414799 5.398653 43 H 7.612515 8.387925 2.218439 8.951150 9.636122 44 H 5.844300 4.979466 7.978430 6.428705 5.631604 45 H 9.289287 9.603523 2.749891 10.658825 10.943140 46 H 7.369387 6.657686 2.675478 8.636589 8.025451 47 H 11.288146 11.233566 4.665551 12.659238 12.613424 48 H 9.790292 8.865476 4.638583 11.031539 10.203249 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116590 8.889541 0.000000 24 C 7.804305 2.546449 9.844818 0.000000 25 C 2.096058 7.722294 5.704807 7.931756 0.000000 26 C 8.866439 3.040588 11.151278 1.406465 9.065476 27 C 7.928728 3.785777 9.802046 1.406135 7.695603 28 C 9.885563 4.426587 12.256478 2.431518 9.867168 29 C 9.051153 4.970839 11.038168 2.431243 8.620536 30 C 9.976754 5.237713 12.213624 2.813532 9.671277 31 C 11.193330 6.646524 13.486265 4.245917 10.733946 32 H 4.986678 4.229907 4.847638 5.704626 6.082910 33 H 3.212807 3.871123 6.152573 4.633057 3.882066 34 H 2.658148 4.642353 5.125872 6.040111 4.151326 35 H 6.441963 4.883769 5.769507 4.927687 6.570756 36 H 6.205531 5.795620 4.359814 6.424047 6.645255 37 H 7.051432 4.633136 5.967353 5.385288 7.643518 38 H 3.709968 5.718071 5.167907 5.629197 3.182080 39 H 4.733812 7.337601 3.378697 7.476991 4.359050 40 H 5.075417 8.535146 2.164662 10.006481 6.379543 41 H 5.829382 9.484967 2.145790 9.896387 5.632464 42 H 1.080850 6.991689 5.196259 8.194216 3.154959 43 H 7.673283 1.079819 9.861362 2.953570 8.536811 44 H 3.140449 8.543308 6.307214 8.497093 1.081040 45 H 9.046885 2.744148 11.396697 2.166607 9.473559 46 H 7.308826 4.047835 8.896050 2.148702 6.968551 47 H 10.748551 5.087279 13.247581 3.414328 10.790001 48 H 9.353613 5.911642 11.188437 3.414062 8.691017 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733631 4.909792 6.823681 6.145397 7.008899 34 H 7.083197 6.476368 8.293744 7.780474 8.610059 35 H 6.262568 4.725533 7.206757 5.914070 7.064968 36 H 7.717628 6.398432 8.780445 7.641861 8.755380 37 H 6.541049 5.591897 7.645935 6.848159 7.787937 38 H 6.965588 5.254147 7.809375 6.323628 7.537073 39 H 8.870160 7.072750 9.756066 8.149019 9.442422 40 H 11.179343 10.263177 12.416462 11.595525 12.615823 41 H 11.280768 9.549400 12.217307 10.632511 11.929680 42 H 9.188329 8.482232 10.289083 9.661921 10.512507 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627895 8.110076 10.315994 8.910203 9.992706 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969283 2.632000 1.779506 0.000000 35 H 8.310312 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730625 4.559516 1.776004 37 H 9.102767 2.483430 4.864427 4.903142 1.774367 38 H 8.700177 4.050710 2.602131 3.472969 3.491865 39 H 10.592188 4.314121 4.552822 4.598602 3.559434 40 H 13.975275 4.506070 6.160857 4.660334 6.484497 41 H 13.077560 5.801476 6.627302 6.136238 5.586596 42 H 11.776151 4.948297 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722183 5.433226 5.936487 44 H 10.955832 7.016596 4.777118 5.203772 7.172628 45 H 4.590951 6.867874 5.948265 7.113270 6.724875 46 H 4.608234 5.582587 4.415879 5.965836 3.871683 47 H 2.679506 8.980835 7.715758 9.136426 8.224870 48 H 2.681522 8.061399 6.627419 8.296558 6.131069 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830394 0.000000 39 H 3.164185 4.713444 2.454638 0.000000 40 H 4.993428 6.183435 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815646 2.503486 4.302640 42 H 6.467757 7.226497 4.536984 5.388227 4.703637 43 H 6.827652 5.588284 6.718541 8.400809 9.375074 44 H 7.335235 8.394377 3.709959 4.758052 7.205002 45 H 8.026166 6.748392 7.500508 9.376272 11.218917 46 H 5.569749 4.982403 4.337236 6.054045 9.507596 47 H 9.765331 8.558195 8.841835 10.813941 13.319395 48 H 7.888266 7.263599 6.398475 8.119465 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531270 7.666846 0.000000 44 H 5.920340 4.170250 9.359249 0.000000 45 H 11.718163 9.246005 2.271322 10.118271 0.000000 46 H 8.531366 7.927019 4.798476 7.359575 4.300288 47 H 13.268183 11.104809 4.721838 11.245033 2.456555 48 H 10.575622 10.055108 6.354240 8.860044 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565255592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1453 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1644 1446. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000230 -0.000000777 -0.000000536 2 9 0.000000112 -0.000000870 -0.000000144 3 9 0.000000065 -0.000000085 -0.000000111 4 8 -0.000000085 0.000000364 0.000000199 5 7 0.000000047 -0.000000620 0.000000748 6 7 0.000000176 0.000000061 -0.000000390 7 7 -0.000000350 0.000000011 0.000001189 8 7 -0.000000228 -0.000000368 0.000001233 9 7 -0.000000105 0.000001209 0.000000096 10 6 -0.000000022 -0.000000030 -0.000000035 11 6 0.000000102 -0.000000167 -0.000000485 12 6 -0.000000066 -0.000000386 0.000000365 13 6 0.000000006 -0.000000105 0.000000008 14 6 0.000000148 0.000000280 -0.000000753 15 6 0.000000033 -0.000000286 -0.000000441 16 6 0.000000066 -0.000000432 -0.000000331 17 6 -0.000000003 0.000000293 0.000000110 18 6 0.000000134 -0.000000159 -0.000000340 19 6 0.000000113 -0.000000479 -0.000000150 20 6 0.000000007 0.000000316 0.000000012 21 6 -0.000000138 -0.000000656 0.000000928 22 6 0.000000167 -0.000000564 -0.000000557 23 6 -0.000000043 -0.000000112 -0.000000073 24 6 -0.000000056 0.000000147 -0.000000372 25 6 -0.000000420 0.000000040 0.000001307 26 6 0.000000041 -0.000000041 -0.000000296 27 6 0.000000030 0.000000588 -0.000000085 28 6 0.000000150 0.000000295 -0.000000294 29 6 -0.000000115 0.000000843 -0.000000003 30 6 -0.000000085 0.000000682 -0.000000087 31 6 -0.000000143 0.000000963 0.000000061 32 1 0.000000182 -0.000000456 -0.000000596 33 1 -0.000000053 -0.000000403 0.000000377 34 1 0.000000054 -0.000000757 0.000000218 35 1 0.000000119 0.000000542 -0.000000682 36 1 0.000000169 0.000000311 -0.000000797 37 1 0.000000261 0.000000157 -0.000001106 38 1 -0.000000152 0.000000307 0.000000447 39 1 -0.000000096 0.000000616 0.000000122 40 1 0.000000118 -0.000000785 -0.000000260 41 1 -0.000000079 0.000000609 0.000000067 42 1 -0.000000129 -0.000001067 0.000000950 43 1 0.000000185 -0.000000800 -0.000000535 44 1 -0.000000392 0.000000144 0.000001627 45 1 0.000000139 -0.000000376 -0.000000412 46 1 -0.000000023 0.000000698 -0.000000064 47 1 0.000000050 0.000000126 -0.000000265 48 1 -0.000000124 0.000001180 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001627 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000034 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -1.32D-11 DEPred=-6.43D-12 R= 2.05D+00 Trust test= 2.05D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.20276181D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25020 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 -0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 -0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 -0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78352 D6 -0.70596 -0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 1.09108 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.271408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801150 2.573669 2 9 0 -3.571810 -1.088429 1.762077 3 9 0 -7.055756 -1.114354 -1.388147 4 8 0 -0.881492 0.248938 -1.298831 5 7 0 -2.097694 2.061159 0.693426 6 7 0 1.545450 -1.031313 0.247033 7 7 0 -1.780918 2.763220 -0.430098 8 7 0 -3.429265 3.811265 0.714018 9 7 0 8.644187 1.043182 -1.642078 10 6 0 -1.567085 -0.226787 -0.158140 11 6 0 -0.895876 -1.588492 0.252277 12 6 0 -1.417774 0.807715 0.993749 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813847 -2.555120 -0.943450 15 6 0 0.473756 -1.417740 0.869467 16 6 0 -3.985249 -0.883651 0.479319 17 6 0 -3.549057 -0.283564 -1.777165 18 6 0 2.657254 -1.002421 1.071297 19 6 0 -5.327665 -1.107730 0.209040 20 6 0 -4.888878 -0.495673 -2.100925 21 6 0 -3.082335 2.703246 1.354393 22 6 0 2.414601 -1.387442 2.368538 23 6 0 -5.757331 -0.904317 -1.097020 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610165 3.797927 -0.369610 26 6 0 5.138494 -0.616829 1.258697 27 6 0 4.007935 -0.103714 -0.816651 28 6 0 6.344641 -0.202540 0.711591 29 6 0 5.210072 0.312431 -1.373787 30 6 0 6.390326 0.267283 -0.612926 31 6 0 7.633466 0.695276 -1.181393 32 1 0 -1.542249 -2.027668 1.017402 33 1 0 -0.355614 1.018409 1.134290 34 1 0 -1.835897 0.425658 1.924257 35 1 0 -0.157224 -2.147940 -1.712952 36 1 0 -1.803882 -2.721148 -1.375103 37 1 0 -0.415028 -3.519417 -0.617066 38 1 0 -1.049490 1.210154 -1.366282 39 1 0 -2.849502 0.027226 -2.543517 40 1 0 -6.008123 -1.427818 0.988359 41 1 0 -5.258936 -0.349818 -3.109121 42 1 0 -3.501921 2.336906 2.280664 43 1 0 3.102667 -1.446909 3.198621 44 1 0 -2.616092 4.564910 -1.131416 45 1 0 5.127384 -0.983391 2.279598 46 1 0 3.094380 -0.069958 -1.398038 47 1 0 7.254721 -0.241960 1.300118 48 1 0 5.242796 0.674062 -2.395809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456577 0.000000 3 F 8.782203 4.697069 0.000000 4 O 4.676224 4.289000 6.323612 0.000000 5 N 5.154891 3.637986 6.244934 2.955060 0.000000 6 N 2.575969 5.337131 8.755652 3.149410 4.799494 7 N 6.022560 4.779972 6.616446 2.808074 1.362184 8 N 7.241519 5.012559 6.467786 4.820050 2.199176 9 N 9.388878 12.859340 15.849532 9.564895 11.039876 10 C 3.913958 2.906645 5.694401 1.413339 2.498280 11 C 2.854686 3.112906 6.392176 2.404639 3.867677 12 C 3.742964 2.970785 6.415187 2.419867 1.457260 13 C 5.059764 2.382019 4.151933 2.432295 2.947911 14 C 3.923027 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155936 7.866538 3.052217 4.329675 16 C 5.260099 1.363208 3.601203 3.752050 3.504371 17 C 6.303254 3.629678 3.624705 2.761931 3.702432 18 C 2.554503 6.267840 10.020177 4.439159 5.669025 19 C 6.559981 2.344210 2.353157 4.886991 4.550736 20 C 7.441399 4.124174 2.363510 4.154147 4.704944 21 C 6.039663 3.844814 6.154971 4.231658 1.348581 22 C 1.725638 6.024477 10.191905 5.195341 5.921119 23 C 7.526505 3.603447 1.347137 5.014431 5.039115 24 C 4.000754 7.643282 11.181128 5.223398 6.599255 25 C 7.163518 5.417133 6.703074 4.055501 2.099770 26 C 4.730119 8.737574 12.488116 6.597783 7.736509 27 C 4.997735 8.066724 11.124444 4.925785 6.651745 28 C 6.107512 10.011210 13.594518 7.514162 8.740576 29 C 6.318623 9.429609 12.348541 6.092357 7.793258 30 C 6.798876 10.330670 13.539091 7.304118 8.773313 31 C 8.227312 11.721938 14.801714 8.527457 10.003802 32 H 2.781434 2.357080 6.084371 3.314283 4.139080 33 H 3.353849 3.895742 7.470159 2.605516 2.077626 34 H 3.475209 2.309147 6.371074 3.366068 2.063576 35 H 4.395667 4.985759 6.983090 2.537929 5.222317 36 H 4.792827 3.953889 5.492189 3.110953 5.218773 37 H 3.807222 4.640613 7.104798 3.857834 5.974243 38 H 5.275998 4.629494 6.440422 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896138 40 H 6.953446 2.578651 2.616024 5.858762 5.248943 41 H 8.398247 5.207735 2.602850 4.774690 5.501419 42 H 5.941743 3.465075 6.164505 4.902964 2.137105 43 H 2.458085 6.836726 11.150901 6.243116 6.754724 44 H 8.099241 6.422301 7.213221 4.654512 3.141266 45 H 4.460954 8.715207 12.723930 7.101435 7.999186 46 H 4.925314 7.447261 10.203730 3.989874 5.989450 47 H 6.807332 10.869393 14.586898 8.555319 9.650912 48 H 7.140769 9.904124 12.468689 6.236265 8.083947 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958191 2.263724 0.000000 9 N 7.633109 10.635330 12.608795 0.000000 10 C 3.240262 3.009955 4.531472 10.396392 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566553 2.446062 3.625695 10.404138 1.555421 13 C 4.692807 3.474084 4.457984 11.854981 1.542537 14 C 3.050494 5.429872 7.079440 10.143484 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357269 4.733544 12.950509 2.585603 17 C 5.532676 3.771446 4.794577 12.265957 2.559821 18 C 1.384324 6.010958 7.768200 6.884059 4.467456 19 C 6.873645 5.288872 5.296738 14.257129 3.879800 20 C 6.870254 4.803277 5.348280 13.628003 3.857593 21 C 6.048931 2.209455 1.325951 12.216627 3.628888 22 C 2.320137 6.531672 7.994670 7.797481 4.856443 23 C 7.426520 5.450456 5.562056 14.542818 4.347264 24 C 2.461847 6.697403 8.586075 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656253 4.163059 26 C 3.755693 7.883846 9.659771 4.843555 6.864718 27 C 2.838256 6.471441 8.542947 4.846807 5.615125 28 C 4.892332 8.724900 10.565977 3.518451 7.959424 29 C 4.226366 7.467989 9.551906 3.521239 6.906404 30 C 5.089077 8.545896 10.523542 2.596356 7.985695 31 C 6.487330 9.668064 11.648433 1.163970 9.303085 32 H 3.334678 5.010472 6.143778 10.966606 2.150741 33 H 2.933024 2.742839 4.174207 9.418346 2.165306 34 H 4.045906 3.318163 3.932662 11.087482 2.198709 35 H 2.826216 5.329315 7.218626 9.362325 2.845344 36 H 4.087161 5.565237 7.048313 11.108717 2.785482 37 H 3.283413 6.432118 8.037182 10.194966 3.518417 38 H 3.789548 1.955362 4.093502 9.699037 1.947386 39 H 5.312558 3.618573 5.026590 11.573661 2.720136 40 H 7.600213 6.119321 5.845833 15.090236 4.741282 41 H 7.617602 5.381893 5.939587 14.049537 4.727915 42 H 6.399728 3.239110 2.152532 12.829247 4.032850 43 H 3.362963 7.398797 8.745729 7.767971 5.879041 44 H 7.108886 2.106050 2.152872 11.809201 5.000804 45 H 4.118722 8.312892 9.932573 5.643975 7.164560 46 H 2.455534 5.721218 7.879252 5.665598 4.826095 47 H 5.858997 9.678199 11.442015 3.498389 8.941533 48 H 4.854203 7.586907 9.732302 3.503401 7.224484 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117257 1.397962 3.856925 4.507793 17 C 3.586202 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459647 5.944433 4.303326 2.231790 19 C 4.457999 4.424019 2.457947 4.878292 5.847115 20 C 4.761919 4.829534 2.447150 4.710303 6.199296 21 C 4.941080 2.548306 3.663141 6.170619 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554168 24 C 4.957893 5.563963 7.076570 5.360067 3.595841 25 C 5.686742 3.495986 4.290464 6.627010 6.184582 26 C 6.194403 6.714474 8.378525 6.636022 4.748972 27 C 5.233979 5.791939 7.081814 5.410642 4.130384 28 C 7.386265 7.832963 9.479926 7.714774 5.997410 29 C 6.598500 7.055415 8.351325 6.685480 5.518911 30 C 7.568435 7.989986 9.476286 7.744373 6.327921 31 C 8.945428 9.309609 10.775917 9.054214 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656859 4.977994 40 H 5.167465 5.105775 3.433306 5.655369 6.482977 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129774 2.887603 3.960046 6.446129 5.647554 43 H 4.968837 5.511731 7.240145 5.807233 3.512404 44 H 6.537438 4.479823 5.093921 7.346989 7.024442 45 H 6.384030 6.906558 8.651703 6.939495 4.881944 46 H 4.577295 5.181745 6.231803 4.653699 3.718301 47 H 8.327266 8.741158 10.466011 8.688273 6.895608 48 H 7.057960 7.474634 8.593891 7.015689 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800900 4.352645 6.837762 4.569122 5.043402 22 C 6.691864 7.346470 1.374756 8.042659 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941562 7.844906 1.474387 9.298040 9.216258 25 C 4.952647 4.418291 7.270850 5.637829 5.159941 26 C 9.160858 9.208750 2.518006 10.530112 10.575913 27 C 8.135037 7.619912 2.489249 9.445291 8.997570 28 C 10.354926 10.202241 3.790253 11.718134 11.583959 29 C 9.456139 8.788645 3.771493 10.750168 10.157291 30 C 10.496200 10.022485 4.287724 11.826986 11.402485 31 C 11.842530 11.241081 5.720094 13.159600 12.612414 32 H 2.750738 3.857303 4.323177 3.978582 4.823992 33 H 4.149829 4.513290 3.628374 5.486151 5.771442 34 H 2.902043 4.139860 4.791175 4.181590 5.135332 35 H 4.588928 3.870989 4.121352 5.613338 5.026834 36 H 3.402005 3.024749 5.370347 4.186846 3.872565 37 H 4.571192 4.651743 4.315640 5.534681 5.600017 38 H 4.050795 2.940723 4.957543 5.114392 4.265026 39 H 3.355168 1.083172 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721619 4.830639 7.109791 4.414803 5.398656 43 H 7.612518 8.387923 2.218439 8.951153 9.636121 44 H 5.844303 4.979469 7.978427 6.428708 5.631608 45 H 9.289297 9.603526 2.749890 10.658833 10.943142 46 H 7.369377 6.657674 2.675478 8.636580 8.025440 47 H 11.288154 11.233567 4.665551 12.659244 12.613424 48 H 9.790284 8.865464 4.638582 11.031531 10.203237 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116594 8.889543 0.000000 24 C 7.804305 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704812 7.931753 0.000000 26 C 8.866458 3.040589 11.151280 1.406465 9.065493 27 C 7.928706 3.785775 9.802040 1.406135 7.695576 28 C 9.885578 4.426587 12.256479 2.431518 9.867181 29 C 9.051131 4.970837 11.038161 2.431243 8.620508 30 C 9.976750 5.237712 12.213621 2.813532 9.671270 31 C 11.193325 6.646523 13.486261 4.245917 10.733937 32 H 4.986679 4.229908 4.847640 5.704626 6.082911 33 H 3.212807 3.871121 6.152574 4.633058 3.882066 34 H 2.658149 4.642354 5.125875 6.040113 4.151326 35 H 6.441963 4.883769 5.769503 4.927685 6.570755 36 H 6.205533 5.795620 4.359812 6.424046 6.645257 37 H 7.051433 4.633136 5.967353 5.385285 7.643518 38 H 3.709967 5.718069 5.167906 5.629195 3.182079 39 H 4.733814 7.337598 3.378697 7.476986 4.359052 40 H 5.075422 8.535151 2.164661 10.006483 6.379546 41 H 5.829386 9.484965 2.145790 9.896382 5.632467 42 H 1.080850 6.991690 5.196263 8.194218 3.154959 43 H 7.673279 1.079819 9.861364 2.953570 8.536804 44 H 3.140449 8.543304 6.307218 8.497089 1.081039 45 H 9.046921 2.744149 11.396701 2.166607 9.473593 46 H 7.308785 4.047833 8.896041 2.148702 6.968502 47 H 10.748577 5.087280 13.247584 3.414329 10.790026 48 H 9.353577 5.911640 11.188428 3.414062 8.690972 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733646 4.909774 6.823694 6.145382 7.008898 34 H 7.083211 6.476355 8.293756 7.780463 8.610059 35 H 6.262558 4.725544 7.206749 5.914079 7.064967 36 H 7.717619 6.398440 8.780438 7.641869 8.755379 37 H 6.541033 5.591910 7.645922 6.848171 7.787936 38 H 6.965596 5.254131 7.809381 6.323614 7.537069 39 H 8.870158 7.072739 9.756063 8.149009 9.442415 40 H 11.179349 10.263173 12.416468 11.595521 12.615824 41 H 11.280765 9.549391 12.217304 10.632501 11.929672 42 H 9.188348 8.482212 10.289099 9.661902 10.512505 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627911 8.110047 10.316006 8.910172 9.992696 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324193 3.271139 0.000000 34 H 9.969282 2.632000 1.779506 0.000000 35 H 8.310312 3.063919 4.262853 4.761370 0.000000 36 H 10.038576 2.504685 4.730626 4.559516 1.776004 37 H 9.102766 2.483431 4.864426 4.903143 1.774367 38 H 8.700173 4.050710 2.602132 3.472969 3.491864 39 H 10.592180 4.314121 4.552821 4.598602 3.559430 40 H 13.975274 4.506073 6.160859 4.660337 6.484495 41 H 13.077552 5.801477 6.627303 6.136240 5.586590 42 H 11.776147 4.948299 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722178 5.433225 5.936488 44 H 10.955820 7.016598 4.777118 5.203772 7.172626 45 H 4.590951 6.867871 5.948293 7.113295 6.724857 46 H 4.608234 5.582590 4.415845 5.965812 3.871706 47 H 2.679506 8.980833 7.715778 9.136444 8.224857 48 H 2.681522 8.061402 6.627395 8.296540 6.131085 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164186 4.713443 2.454636 0.000000 40 H 4.993426 6.183436 6.090260 4.956631 0.000000 41 H 4.535132 6.302391 4.815644 2.503486 4.302640 42 H 6.467758 7.226498 4.536983 5.388228 4.703642 43 H 6.827654 5.588285 6.718537 8.400805 9.375079 44 H 7.335237 8.394377 3.709958 4.758054 7.205006 45 H 8.026149 6.748364 7.500524 9.376272 11.218927 46 H 5.569766 4.982431 4.337206 6.054031 9.507588 47 H 9.765319 8.558176 8.841847 10.813940 13.319403 48 H 7.888280 7.263619 6.398452 8.119452 11.935396 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531268 7.666844 0.000000 44 H 5.920345 4.170250 9.359241 0.000000 45 H 11.718162 9.246041 2.271327 10.118304 0.000000 46 H 8.531354 7.926982 4.798472 7.359523 4.300287 47 H 13.268181 11.104836 4.721840 11.245057 2.456556 48 H 10.575609 10.055075 6.354236 8.859995 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694284 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565530366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3144 1669. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1627 969. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000187 -0.000000788 -0.000000610 2 9 0.000000173 -0.000000840 -0.000000243 3 9 0.000000037 -0.000000093 -0.000000123 4 8 -0.000000038 0.000000367 0.000000090 5 7 -0.000000267 -0.000000248 0.000000775 6 7 0.000000016 0.000000026 -0.000000325 7 7 -0.000000124 0.000000000 0.000000809 8 7 -0.000000280 -0.000000588 0.000001422 9 7 -0.000000109 0.000001212 0.000000103 10 6 0.000000032 -0.000000096 0.000000028 11 6 0.000000135 -0.000000136 -0.000000436 12 6 -0.000000020 -0.000000486 0.000000309 13 6 0.000000036 -0.000000059 -0.000000029 14 6 0.000000163 0.000000224 -0.000000795 15 6 0.000000182 -0.000000223 -0.000000437 16 6 0.000000059 -0.000000483 -0.000000033 17 6 -0.000000079 0.000000315 -0.000000019 18 6 0.000000064 -0.000000142 -0.000000409 19 6 0.000000057 -0.000000480 -0.000000196 20 6 -0.000000068 0.000000301 0.000000028 21 6 -0.000000228 -0.000000670 0.000001075 22 6 0.000000170 -0.000000606 -0.000000447 23 6 0.000000066 -0.000000068 -0.000000107 24 6 0.000000102 0.000000135 -0.000000231 25 6 -0.000000287 -0.000000165 0.000001449 26 6 0.000000186 0.000000020 -0.000000345 27 6 -0.000000016 0.000000587 -0.000000194 28 6 -0.000000022 0.000000295 -0.000000337 29 6 0.000000094 0.000000845 0.000000044 30 6 0.000000038 0.000000711 -0.000000076 31 6 -0.000000345 0.000000882 0.000000133 32 1 0.000000174 -0.000000454 -0.000000574 33 1 -0.000000060 -0.000000395 0.000000372 34 1 -0.000000016 -0.000000777 0.000000235 35 1 0.000000100 0.000000548 -0.000000655 36 1 0.000000154 0.000000306 -0.000000808 37 1 0.000000235 0.000000174 -0.000001103 38 1 -0.000000127 0.000000404 0.000000463 39 1 -0.000000079 0.000000603 0.000000131 40 1 0.000000146 -0.000000787 -0.000000249 41 1 -0.000000066 0.000000611 0.000000082 42 1 -0.000000115 -0.000000983 0.000000876 43 1 0.000000220 -0.000000814 -0.000000521 44 1 -0.000000386 0.000000163 0.000001589 45 1 0.000000124 -0.000000329 -0.000000442 46 1 -0.000000063 0.000000676 -0.000000099 47 1 -0.000000001 0.000000144 -0.000000267 48 1 -0.000000153 0.000001159 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001589 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000038 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 2.18D-11 DEPred=-4.27D-12 R=-5.11D+00 Trust test=-5.11D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.07073459D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 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 0.000201 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.157042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801165 2.573659 2 9 0 -3.571805 -1.088438 1.762073 3 9 0 -7.055759 -1.114344 -1.388142 4 8 0 -0.881494 0.248945 -1.298833 5 7 0 -2.097694 2.061156 0.693435 6 7 0 1.545450 -1.031312 0.247028 7 7 0 -1.780920 2.763223 -0.430087 8 7 0 -3.429267 3.811260 0.714037 9 7 0 8.644192 1.043174 -1.642077 10 6 0 -1.567085 -0.226785 -0.158143 11 6 0 -0.895876 -1.588492 0.252267 12 6 0 -1.417773 0.807711 0.993751 13 6 0 -3.056457 -0.467852 -0.479200 14 6 0 -0.813847 -2.555115 -0.943464 15 6 0 0.473756 -1.417744 0.869458 16 6 0 -3.985247 -0.883653 0.479317 17 6 0 -3.549061 -0.283553 -1.777165 18 6 0 2.657254 -1.002424 1.071293 19 6 0 -5.327664 -1.107729 0.209041 20 6 0 -4.888882 -0.495660 -2.100922 21 6 0 -3.082335 2.703239 1.354406 22 6 0 2.414600 -1.387454 2.368531 23 6 0 -5.757333 -0.904309 -1.097017 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610168 3.797928 -0.369592 26 6 0 5.138483 -0.616773 1.258717 27 6 0 4.007947 -0.103769 -0.816671 28 6 0 6.344631 -0.202486 0.711611 29 6 0 5.210086 0.312373 -1.373807 30 6 0 6.390328 0.267280 -0.612926 31 6 0 7.633470 0.695270 -1.181392 32 1 0 -1.542248 -2.027672 1.017391 33 1 0 -0.355613 1.018405 1.134292 34 1 0 -1.835896 0.425650 1.924257 35 1 0 -0.157223 -2.147931 -1.712964 36 1 0 -1.803882 -2.721139 -1.375118 37 1 0 -0.415030 -3.519413 -0.617085 38 1 0 -1.049490 1.210162 -1.366278 39 1 0 -2.849507 0.027241 -2.543516 40 1 0 -6.008120 -1.427822 0.988360 41 1 0 -5.258943 -0.349798 -3.109116 42 1 0 -3.501921 2.336895 2.280676 43 1 0 3.102667 -1.446933 3.198613 44 1 0 -2.616097 4.564914 -1.131395 45 1 0 5.127364 -0.983285 2.279636 46 1 0 3.094401 -0.070054 -1.398074 47 1 0 7.254703 -0.241862 1.300155 48 1 0 5.242819 0.673960 -2.395844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456570 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676226 4.288999 6.323613 0.000000 5 N 5.154892 3.637985 6.244931 2.955061 0.000000 6 N 2.575968 5.337127 8.755654 3.149413 4.799493 7 N 6.022563 4.779972 6.616443 2.808074 1.362184 8 N 7.241520 5.012559 6.467779 4.820050 2.199176 9 N 9.388879 12.859338 15.849537 9.564899 11.039883 10 C 3.913958 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112903 6.392177 2.404640 3.867677 12 C 3.742965 2.970783 6.415185 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947910 14 C 3.923026 4.132482 6.421451 2.827298 5.063364 15 C 1.768805 4.155932 7.866537 3.052219 4.329675 16 C 5.260095 1.363208 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624705 2.761932 3.702429 18 C 2.554503 6.267834 10.020178 4.439161 5.669024 19 C 6.559977 2.344210 2.353157 4.886991 4.550733 20 C 7.441398 4.124174 2.363510 4.154148 4.704941 21 C 6.039664 3.844813 6.154965 4.231659 1.348581 22 C 1.725638 6.024471 10.191903 5.195343 5.921120 23 C 7.526502 3.603447 1.347137 5.014432 5.039112 24 C 4.000754 7.643278 11.181130 5.223401 6.599255 25 C 7.163520 5.417132 6.703069 4.055501 2.099770 26 C 4.730119 8.737560 12.488114 6.597776 7.736479 27 C 4.997737 8.066730 11.124452 4.925802 6.651780 28 C 6.107512 10.011198 13.594517 7.514157 8.740553 29 C 6.318624 9.429615 12.348550 6.092372 7.793291 30 C 6.798877 10.330667 13.539095 7.304122 8.773317 31 C 8.227312 11.721936 14.801719 8.527461 10.003808 32 H 2.781432 2.357077 6.084370 3.314283 4.139080 33 H 3.353852 3.895740 7.470157 2.605517 2.077626 34 H 3.475209 2.309144 6.371070 3.366069 2.063575 35 H 4.395666 4.985758 6.983095 2.537930 5.222318 36 H 4.792826 3.953889 5.492192 3.110951 5.218772 37 H 3.807221 4.640610 7.104799 3.857835 5.974242 38 H 5.275999 4.629494 6.440425 0.978115 2.462791 39 H 6.519097 4.506057 4.508953 2.339116 3.896136 40 H 6.953441 2.578651 2.616024 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774691 5.501416 42 H 5.941743 3.465075 6.164499 4.902964 2.137105 43 H 2.458085 6.836720 11.150899 6.243121 6.754729 44 H 8.099243 6.422300 7.213216 4.654512 3.141266 45 H 4.460954 8.715186 12.723924 7.101422 7.999132 46 H 4.925316 7.447277 10.203743 3.989905 5.989517 47 H 6.807331 10.869375 14.586894 8.555309 9.650872 48 H 7.140771 9.904136 12.468701 6.236287 8.084002 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958190 2.263725 0.000000 9 N 7.633108 10.635339 12.608806 0.000000 10 C 3.240262 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982359 10.076065 1.572642 12 C 3.566551 2.446062 3.625694 10.404142 1.555421 13 C 4.692807 3.474082 4.457981 11.854984 1.542537 14 C 3.050496 5.429871 7.079439 10.143482 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537542 4.357267 4.733542 12.950510 2.585602 17 C 5.532679 3.771443 4.794573 12.265963 2.559821 18 C 1.384325 6.010958 7.768199 6.884059 4.467456 19 C 6.873644 5.288870 5.296734 14.257131 3.879799 20 C 6.870257 4.803274 5.348274 13.628010 3.857593 21 C 6.048929 2.209455 1.325951 12.216634 3.628888 22 C 2.320136 6.531674 7.994671 7.797483 4.856444 23 C 7.426521 5.450453 5.562050 14.542822 4.347263 24 C 2.461847 6.697404 8.586075 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656264 4.163058 26 C 3.755695 7.883817 9.659736 4.843554 6.864709 27 C 2.838254 6.471481 8.542990 4.846807 5.615138 28 C 4.892334 8.724877 10.565947 3.518450 7.959416 29 C 4.226364 7.468028 9.551949 3.521238 6.906416 30 C 5.089077 8.545903 10.523549 2.596356 7.985697 31 C 6.487330 9.668072 11.648441 1.163970 9.303087 32 H 3.334677 5.010472 6.143777 10.966605 2.150741 33 H 2.933022 2.742839 4.174207 9.418350 2.165306 34 H 4.045903 3.318163 3.932661 11.087484 2.198708 35 H 2.826217 5.329315 7.218627 9.362322 2.845344 36 H 4.087162 5.565235 7.048311 11.108715 2.785481 37 H 3.283416 6.432118 8.037181 10.194964 3.518417 38 H 3.789548 1.955363 4.093503 9.699042 1.947386 39 H 5.312562 3.618571 5.026586 11.573669 2.720136 40 H 7.600211 6.119319 5.845829 15.090237 4.741281 41 H 7.617606 5.381890 5.939580 14.049545 4.727916 42 H 6.399726 3.239110 2.152531 12.829254 4.032851 43 H 3.362963 7.398803 8.745734 7.767973 5.879043 44 H 7.108887 2.106050 2.152872 11.809215 5.000803 45 H 4.118726 8.312839 9.932507 5.643974 7.164544 46 H 2.455530 5.721294 7.879331 5.665597 4.826121 47 H 5.858999 9.678158 11.441964 3.498388 8.941521 48 H 4.854201 7.586971 9.732373 3.503401 7.224503 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176880 3.117255 1.397962 3.856925 4.507791 17 C 3.586203 3.662133 1.400478 3.651910 4.947126 18 C 3.693103 4.459646 5.944433 4.303328 2.231791 19 C 4.457999 4.424017 2.457947 4.878293 5.847114 20 C 4.761920 4.829532 2.447150 4.710306 6.199298 21 C 4.941079 2.548306 3.663140 6.170618 5.464746 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112152 2.804804 5.214096 6.554167 24 C 4.957893 5.563962 7.076571 5.360069 3.595841 25 C 5.686741 3.495985 4.290462 6.627009 6.184583 26 C 6.194406 6.714451 8.378519 6.636038 4.748974 27 C 5.233977 5.791965 7.081825 5.410626 4.130383 28 C 7.386267 7.832944 9.479921 7.714787 5.997411 29 C 6.598498 7.055438 8.351336 6.685466 5.518910 30 C 7.568435 7.989989 9.476289 7.744372 6.327921 31 C 8.945428 9.309612 10.775920 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091937 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260677 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723374 38 H 3.236626 2.422259 2.762346 3.796262 3.771562 39 H 3.774078 3.895029 2.132919 3.656862 4.977996 40 H 5.167464 5.105773 3.433306 5.655370 6.482974 41 H 5.645318 5.738286 3.432396 5.414088 7.059277 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511734 7.240146 5.807232 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384036 6.906517 8.651691 6.939525 4.881948 46 H 4.577290 5.181796 6.231823 4.653664 3.718299 47 H 8.327269 8.741128 10.466001 8.688294 6.895609 48 H 7.057957 7.474672 8.593907 7.015663 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866500 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800898 4.352642 6.837760 4.569118 5.043397 22 C 6.691860 7.346471 1.374757 8.042655 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941560 7.844910 1.474388 9.298040 9.216261 25 C 4.952645 4.418288 7.270850 5.637826 5.159936 26 C 9.160849 9.208748 2.518006 10.530105 10.575912 27 C 8.135046 7.619924 2.489249 9.445299 8.997581 28 C 10.354918 10.202240 3.790254 11.718128 11.583959 29 C 9.456147 8.788656 3.771493 10.750176 10.157302 30 C 10.496200 10.022491 4.287725 11.826987 11.402491 31 C 11.842531 11.241086 5.720094 13.159601 12.612421 32 H 2.750736 3.857303 4.323177 3.978580 4.823992 33 H 4.149827 4.513290 3.628372 5.486149 5.771441 34 H 2.902040 4.139858 4.791173 4.181586 5.135329 35 H 4.588929 3.870993 4.121354 5.613340 5.026839 36 H 3.402006 3.024751 5.370348 4.186848 3.872567 37 H 4.571191 4.651744 4.315644 5.534680 5.600019 38 H 4.050797 2.940726 4.957543 5.114394 4.265028 39 H 3.355168 1.083172 6.667193 3.873757 2.151364 40 H 2.155750 3.873558 8.676205 1.082967 3.415448 41 H 3.845016 2.168451 8.975963 3.404313 1.083824 42 H 3.721617 4.830636 7.109788 4.414799 5.398651 43 H 7.612515 8.387925 2.218439 8.951150 9.636122 44 H 5.844301 4.979466 7.978428 6.428705 5.631603 45 H 9.289282 9.603520 2.749891 10.658821 10.943137 46 H 7.369393 6.657693 2.675478 8.636595 8.025456 47 H 11.288142 11.233563 4.665551 12.659234 12.613421 48 H 9.790297 8.865480 4.638583 11.031544 10.203253 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116589 8.889541 0.000000 24 C 7.804305 2.546450 9.844818 0.000000 25 C 2.096058 7.722292 5.704807 7.931755 0.000000 26 C 8.866425 3.040588 11.151276 1.406466 9.065460 27 C 7.928743 3.785778 9.802048 1.406135 7.695620 28 C 9.885550 4.426587 12.256476 2.431518 9.867154 29 C 9.051167 4.970840 11.038170 2.431243 8.620552 30 C 9.976755 5.237713 12.213625 2.813532 9.671278 31 C 11.193332 6.646524 13.486265 4.245916 10.733947 32 H 4.986678 4.229907 4.847639 5.704626 6.082910 33 H 3.212807 3.871122 6.152572 4.633057 3.882065 34 H 2.658148 4.642353 5.125871 6.040111 4.151326 35 H 6.441963 4.883770 5.769507 4.927687 6.570756 36 H 6.205531 5.795620 4.359815 6.424048 6.645255 37 H 7.051432 4.633137 5.967353 5.385289 7.643518 38 H 3.709968 5.718070 5.167908 5.629196 3.182080 39 H 4.733811 7.337601 3.378697 7.476992 4.359049 40 H 5.075418 8.535146 2.164662 10.006481 6.379544 41 H 5.829381 9.484967 2.145790 9.896387 5.632462 42 H 1.080850 6.991689 5.196258 8.194216 3.154959 43 H 7.673283 1.079819 9.861362 2.953571 8.536810 44 H 3.140449 8.543306 6.307214 8.497091 1.081039 45 H 9.046859 2.744147 11.396694 2.166607 9.473531 46 H 7.308855 4.047837 8.896055 2.148702 6.968584 47 H 10.748530 5.087278 13.247578 3.414328 10.789978 48 H 9.353637 5.911643 11.188441 3.414062 8.691045 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460979 1.432386 32 H 6.832353 6.153849 8.101091 7.535759 8.417274 33 H 5.733619 4.909806 6.823672 6.145409 7.008900 34 H 7.083188 6.476378 8.293737 7.780483 8.610060 35 H 6.262575 4.725525 7.206763 5.914063 7.064967 36 H 7.717634 6.398425 8.780450 7.641855 8.755379 37 H 6.541060 5.591886 7.645943 6.848149 7.787937 38 H 6.965579 5.254156 7.809367 6.323636 7.537072 39 H 8.870158 7.072753 9.756064 8.149022 9.442423 40 H 11.179341 10.263179 12.416460 11.595528 12.615823 41 H 11.280767 9.549402 12.217306 10.632513 11.929680 42 H 9.188315 8.482247 10.289072 9.661936 10.512508 43 H 2.932049 4.329680 4.271318 5.333235 5.317431 44 H 9.627878 8.110094 10.315979 8.910219 9.992706 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878329 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411513 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820532 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969284 2.632000 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730625 4.559516 1.776004 37 H 9.102765 2.483430 4.864427 4.903142 1.774367 38 H 8.700177 4.050710 2.602131 3.472969 3.491865 39 H 10.592187 4.314122 4.552821 4.598601 3.559435 40 H 13.975275 4.506070 6.160857 4.660334 6.484497 41 H 13.077560 5.801477 6.627302 6.136238 5.586597 42 H 11.776152 4.948298 3.598870 2.560377 6.873852 43 H 6.655948 5.164322 4.722183 5.433226 5.936487 44 H 10.955832 7.016597 4.777118 5.203771 7.172627 45 H 4.590950 6.867877 5.948244 7.113253 6.724888 46 H 4.608234 5.582585 4.415905 5.965855 3.871664 47 H 2.679506 8.980836 7.715743 9.136414 8.224879 48 H 2.681522 8.061397 6.627439 8.296574 6.131056 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713445 2.454639 0.000000 40 H 4.993428 6.183435 6.090262 4.956631 0.000000 41 H 4.535135 6.302394 4.815647 2.503486 4.302640 42 H 6.467757 7.226497 4.536984 5.388226 4.703638 43 H 6.827652 5.588283 6.718540 8.400809 9.375074 44 H 7.335235 8.394377 3.709959 4.758051 7.205003 45 H 8.026178 6.748412 7.500494 9.376268 11.218912 46 H 5.569735 4.982381 4.337256 6.054051 9.507601 47 H 9.765339 8.558209 8.841824 10.813938 13.319391 48 H 7.888255 7.263581 6.398489 8.119470 11.935407 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531270 7.666846 0.000000 44 H 5.920339 4.170250 9.359249 0.000000 45 H 11.718161 9.245980 2.271318 10.118242 0.000000 46 H 8.531370 7.927046 4.798478 7.359608 4.300288 47 H 13.268181 11.104789 4.721837 11.245008 2.456555 48 H 10.575625 10.055131 6.354242 8.860074 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565183005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2322 1857. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2585 206. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000258 -0.000000766 -0.000000546 2 9 0.000000091 -0.000000863 -0.000000205 3 9 0.000000062 -0.000000086 -0.000000113 4 8 -0.000000095 0.000000342 0.000000211 5 7 -0.000000024 -0.000000488 0.000000696 6 7 0.000000145 0.000000062 -0.000000429 7 7 -0.000000345 0.000000001 0.000001215 8 7 -0.000000291 -0.000000398 0.000001374 9 7 -0.000000100 0.000001207 0.000000094 10 6 -0.000000021 -0.000000025 -0.000000044 11 6 0.000000133 -0.000000200 -0.000000497 12 6 -0.000000078 -0.000000368 0.000000391 13 6 0.000000011 -0.000000104 0.000000032 14 6 0.000000151 0.000000280 -0.000000742 15 6 0.000000047 -0.000000290 -0.000000418 16 6 0.000000072 -0.000000449 -0.000000242 17 6 -0.000000010 0.000000294 0.000000084 18 6 0.000000152 -0.000000172 -0.000000325 19 6 0.000000136 -0.000000477 -0.000000143 20 6 0.000000011 0.000000319 -0.000000001 21 6 -0.000000141 -0.000000724 0.000000992 22 6 0.000000162 -0.000000557 -0.000000537 23 6 -0.000000044 -0.000000114 -0.000000069 24 6 0.000000031 0.000000141 -0.000000295 25 6 -0.000000303 -0.000000025 0.000001180 26 6 -0.000000051 -0.000000064 -0.000000283 27 6 -0.000000033 0.000000560 -0.000000038 28 6 0.000000083 0.000000223 -0.000000124 29 6 -0.000000224 0.000000863 -0.000000111 30 6 -0.000000058 0.000000688 -0.000000093 31 6 0.000000019 0.000001024 -0.000000013 32 1 0.000000172 -0.000000447 -0.000000606 33 1 -0.000000044 -0.000000412 0.000000376 34 1 0.000000065 -0.000000765 0.000000210 35 1 0.000000120 0.000000539 -0.000000681 36 1 0.000000167 0.000000312 -0.000000795 37 1 0.000000259 0.000000171 -0.000001108 38 1 -0.000000172 0.000000315 0.000000459 39 1 -0.000000096 0.000000620 0.000000106 40 1 0.000000119 -0.000000782 -0.000000268 41 1 -0.000000076 0.000000608 0.000000067 42 1 -0.000000110 -0.000001052 0.000000906 43 1 0.000000163 -0.000000795 -0.000000555 44 1 -0.000000400 0.000000188 0.000001596 45 1 0.000000144 -0.000000362 -0.000000473 46 1 -0.000000037 0.000000704 -0.000000075 47 1 0.000000091 0.000000125 -0.000000257 48 1 -0.000000115 0.000001199 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001596 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000036 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 1.91D-11 DEPred=-1.16D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.59969734D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 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D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01176 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.557130D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801148 2.573669 2 9 0 -3.571810 -1.088432 1.762076 3 9 0 -7.055756 -1.114354 -1.388148 4 8 0 -0.881493 0.248940 -1.298831 5 7 0 -2.097695 2.061159 0.693428 6 7 0 1.545450 -1.031313 0.247032 7 7 0 -1.780920 2.763222 -0.430095 8 7 0 -3.429267 3.811264 0.714023 9 7 0 8.644189 1.043177 -1.642079 10 6 0 -1.567085 -0.226786 -0.158140 11 6 0 -0.895876 -1.588491 0.252275 12 6 0 -1.417774 0.807714 0.993750 13 6 0 -3.056456 -0.467854 -0.479198 14 6 0 -0.813846 -2.555118 -0.943452 15 6 0 0.473756 -1.417739 0.869465 16 6 0 -3.985249 -0.883652 0.479318 17 6 0 -3.549057 -0.283562 -1.777166 18 6 0 2.657254 -1.002421 1.071296 19 6 0 -5.327665 -1.107731 0.209040 20 6 0 -4.888878 -0.495672 -2.100925 21 6 0 -3.082336 2.703244 1.354396 22 6 0 2.414601 -1.387440 2.368537 23 6 0 -5.757330 -0.904317 -1.097021 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610167 3.797928 -0.369606 26 6 0 5.138493 -0.616821 1.258700 27 6 0 4.007937 -0.103723 -0.816654 28 6 0 6.344640 -0.202533 0.711594 29 6 0 5.210076 0.312420 -1.373791 30 6 0 6.390327 0.267281 -0.612927 31 6 0 7.633468 0.695272 -1.181393 32 1 0 -1.542249 -2.027668 1.017400 33 1 0 -0.355614 1.018409 1.134291 34 1 0 -1.835898 0.425657 1.924257 35 1 0 -0.157223 -2.147937 -1.712955 36 1 0 -1.803881 -2.721146 -1.375105 37 1 0 -0.415027 -3.519415 -0.617070 38 1 0 -1.049492 1.210156 -1.366281 39 1 0 -2.849502 0.027229 -2.543516 40 1 0 -6.008122 -1.427821 0.988358 41 1 0 -5.258936 -0.349815 -3.109121 42 1 0 -3.501922 2.336904 2.280668 43 1 0 3.102666 -1.446908 3.198621 44 1 0 -2.616095 4.564911 -1.131411 45 1 0 5.127381 -0.983375 2.279604 46 1 0 3.094384 -0.069974 -1.398044 47 1 0 7.254719 -0.241946 1.300123 48 1 0 5.242801 0.674044 -2.395815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676223 4.289000 6.323612 0.000000 5 N 5.154889 3.637986 6.244934 2.955060 0.000000 6 N 2.575969 5.337131 8.755652 3.149411 4.799496 7 N 6.022558 4.779972 6.616446 2.808074 1.362183 8 N 7.241516 5.012560 6.467786 4.820050 2.199176 9 N 9.388878 12.859341 15.849533 9.564897 11.039881 10 C 3.913957 2.906645 5.694401 1.413339 2.498280 11 C 2.854686 3.112905 6.392176 2.404639 3.867677 12 C 3.742962 2.970785 6.415187 2.419867 1.457260 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923028 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155936 7.866537 3.052217 4.329675 16 C 5.260098 1.363208 3.601203 3.752050 3.504371 17 C 6.303254 3.629678 3.624705 2.761931 3.702432 18 C 2.554503 6.267839 10.020177 4.439159 5.669025 19 C 6.559980 2.344210 2.353157 4.886991 4.550736 20 C 7.441398 4.124174 2.363510 4.154147 4.704944 21 C 6.039660 3.844814 6.154971 4.231659 1.348581 22 C 1.725638 6.024476 10.191904 5.195340 5.921118 23 C 7.526504 3.603447 1.347137 5.014431 5.039115 24 C 4.000754 7.643282 11.181129 5.223399 6.599257 25 C 7.163516 5.417133 6.703074 4.055501 2.099770 26 C 4.730119 8.737573 12.488116 6.597782 7.736506 27 C 4.997735 8.066726 11.124445 4.925789 6.651753 28 C 6.107512 10.011209 13.594518 7.514162 8.740575 29 C 6.318623 9.429611 12.348543 6.092360 7.793266 30 C 6.798876 10.330671 13.539092 7.304120 8.773317 31 C 8.227312 11.721939 14.801715 8.527459 10.003806 32 H 2.781434 2.357080 6.084371 3.314283 4.139080 33 H 3.353847 3.895742 7.470159 2.605516 2.077626 34 H 3.475207 2.309147 6.371074 3.366068 2.063576 35 H 4.395668 4.985759 6.983090 2.537929 5.222317 36 H 4.792828 3.953889 5.492189 3.110953 5.218773 37 H 3.807224 4.640613 7.104798 3.857834 5.974243 38 H 5.275997 4.629494 6.440422 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339115 3.896138 40 H 6.953445 2.578651 2.616024 5.858762 5.248943 41 H 8.398246 5.207735 2.602850 4.774690 5.501419 42 H 5.941740 3.465075 6.164505 4.902964 2.137105 43 H 2.458085 6.836724 11.150900 6.243116 6.754723 44 H 8.099239 6.422301 7.213221 4.654512 3.141266 45 H 4.460954 8.715204 12.723929 7.101433 7.999179 46 H 4.925315 7.447265 10.203733 3.989880 5.989463 47 H 6.807331 10.869391 14.586898 8.555318 9.650908 48 H 7.140769 9.904127 12.468691 6.236270 8.083959 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958192 2.263724 0.000000 9 N 7.633109 10.635335 12.608801 0.000000 10 C 3.240263 3.009955 4.531472 10.396394 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457984 11.854983 1.542537 14 C 3.050494 5.429872 7.079440 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357269 4.733545 12.950510 2.585603 17 C 5.532677 3.771445 4.794577 12.265959 2.559821 18 C 1.384325 6.010959 7.768201 6.884059 4.467456 19 C 6.873645 5.288872 5.296738 14.257130 3.879800 20 C 6.870254 4.803277 5.348280 13.628005 3.857593 21 C 6.048932 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531671 7.994669 7.797481 4.856443 23 C 7.426521 5.450456 5.562056 14.542819 4.347264 24 C 2.461847 6.697405 8.586077 5.409885 5.568065 25 C 6.400856 1.327376 1.358438 11.656259 4.163059 26 C 3.755693 7.883843 9.659768 4.843555 6.864717 27 C 2.838256 6.471450 8.542957 4.846807 5.615128 28 C 4.892332 8.724899 10.565975 3.518451 7.959423 29 C 4.226366 7.467999 9.551917 3.521239 6.906407 30 C 5.089077 8.545901 10.523547 2.596356 7.985696 31 C 6.487330 9.668069 11.648438 1.163970 9.303086 32 H 3.334678 5.010472 6.143778 10.966606 2.150741 33 H 2.933025 2.742840 4.174207 9.418350 2.165306 34 H 4.045906 3.318163 3.932662 11.087484 2.198709 35 H 2.826215 5.329315 7.218626 9.362323 2.845344 36 H 4.087161 5.565237 7.048313 11.108716 2.785482 37 H 3.283412 6.432118 8.037182 10.194964 3.518417 38 H 3.789549 1.955363 4.093502 9.699041 1.947386 39 H 5.312558 3.618573 5.026590 11.573663 2.720136 40 H 7.600213 6.119321 5.845833 15.090237 4.741282 41 H 7.617603 5.381893 5.939587 14.049538 4.727915 42 H 6.399729 3.239110 2.152532 12.829252 4.032850 43 H 3.362963 7.398796 8.745728 7.767971 5.879041 44 H 7.108888 2.106050 2.152872 11.809208 5.000804 45 H 4.118722 8.312885 9.932564 5.643975 7.164558 46 H 2.455533 5.721233 7.879267 5.665598 4.826101 47 H 5.858998 9.678195 11.442010 3.498389 8.941532 48 H 4.854203 7.586921 9.732318 3.503402 7.224488 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117257 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459648 5.944433 4.303326 2.231790 19 C 4.457999 4.424019 2.457947 4.878292 5.847115 20 C 4.761919 4.829534 2.447150 4.710303 6.199296 21 C 4.941080 2.548306 3.663142 6.170619 5.464747 22 C 3.934239 4.625564 6.236000 4.770284 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563965 7.076570 5.360067 3.595841 25 C 5.686742 3.495985 4.290464 6.627010 6.184583 26 C 6.194404 6.714472 8.378524 6.636023 4.748973 27 C 5.233978 5.791945 7.081817 5.410638 4.130384 28 C 7.386266 7.832961 9.479926 7.714775 5.997410 29 C 6.598500 7.055421 8.351328 6.685477 5.518911 30 C 7.568435 7.989989 9.476287 7.744371 6.327921 31 C 8.945428 9.309612 10.775918 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158977 2.587046 34 H 2.781359 1.089329 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762344 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656859 4.977994 40 H 5.167465 5.105775 3.433306 5.655369 6.482976 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129774 2.887603 3.960046 6.446129 5.647553 43 H 4.968837 5.511729 7.240145 5.807234 3.512404 44 H 6.537438 4.479823 5.093921 7.346989 7.024443 45 H 6.384030 6.906553 8.651701 6.939498 4.881945 46 H 4.577294 5.181755 6.231807 4.653692 3.718301 47 H 8.327266 8.741155 10.466010 8.688276 6.895608 48 H 7.057960 7.474643 8.593894 7.015683 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800900 4.352645 6.837762 4.569122 5.043402 22 C 6.691863 7.346470 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844907 1.474387 9.298041 9.216258 25 C 4.952647 4.418291 7.270850 5.637829 5.159941 26 C 9.160857 9.208750 2.518006 10.530111 10.575913 27 C 8.135039 7.619914 2.489249 9.445293 8.997572 28 C 10.354925 10.202242 3.790253 11.718133 11.583960 29 C 9.456141 8.788647 3.771493 10.750170 10.157293 30 C 10.496200 10.022487 4.287725 11.826987 11.402487 31 C 11.842531 11.241082 5.720094 13.159601 12.612416 32 H 2.750737 3.857303 4.323177 3.978581 4.823992 33 H 4.149829 4.513290 3.628374 5.486151 5.771442 34 H 2.902043 4.139860 4.791175 4.181590 5.135332 35 H 4.588928 3.870989 4.121352 5.613338 5.026834 36 H 3.402005 3.024749 5.370346 4.186846 3.872565 37 H 4.571192 4.651743 4.315640 5.534680 5.600017 38 H 4.050795 2.940723 4.957544 5.114392 4.265025 39 H 3.355168 1.083172 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415448 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721619 4.830639 7.109791 4.414803 5.398656 43 H 7.612517 8.387923 2.218439 8.951152 9.636121 44 H 5.844303 4.979469 7.978428 6.428708 5.631608 45 H 9.289295 9.603525 2.749890 10.658831 10.943141 46 H 7.369380 6.657677 2.675478 8.636583 8.025443 47 H 11.288153 11.233567 4.665551 12.659243 12.613424 48 H 9.790287 8.865467 4.638582 11.031534 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116595 8.889542 0.000000 24 C 7.804307 2.546449 9.844817 0.000000 25 C 2.096058 7.722289 5.704812 7.931756 0.000000 26 C 8.866454 3.040589 11.151280 1.406465 9.065490 27 C 7.928714 3.785775 9.802041 1.406135 7.695586 28 C 9.885576 4.426587 12.256479 2.431518 9.867180 29 C 9.051140 4.970838 11.038163 2.431243 8.620519 30 C 9.976754 5.237712 12.213622 2.813532 9.671275 31 C 11.193330 6.646523 13.486263 4.245917 10.733943 32 H 4.986679 4.229908 4.847640 5.704626 6.082911 33 H 3.212807 3.871120 6.152574 4.633059 3.882066 34 H 2.658149 4.642353 5.125875 6.040114 4.151326 35 H 6.441963 4.883770 5.769503 4.927685 6.570755 36 H 6.205533 5.795621 4.359812 6.424046 6.645257 37 H 7.051433 4.633137 5.967353 5.385284 7.643519 38 H 3.709967 5.718069 5.167905 5.629197 3.182080 39 H 4.733814 7.337598 3.378697 7.476987 4.359052 40 H 5.075422 8.535150 2.164661 10.006483 6.379546 41 H 5.829386 9.484965 2.145790 9.896383 5.632467 42 H 1.080850 6.991688 5.196264 8.194219 3.154959 43 H 7.673277 1.079819 9.861363 2.953570 8.536803 44 H 3.140449 8.543303 6.307218 8.497092 1.081039 45 H 9.046912 2.744149 11.396700 2.166607 9.473585 46 H 7.308799 4.047834 8.896043 2.148702 6.968518 47 H 10.748572 5.087279 13.247583 3.414328 10.790021 48 H 9.353590 5.911640 11.188430 3.414062 8.690988 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733643 4.909782 6.823693 6.145389 7.008901 34 H 7.083209 6.476361 8.293755 7.780468 8.610061 35 H 6.262560 4.725540 7.206750 5.914075 7.064966 36 H 7.717620 6.398437 8.780439 7.641865 8.755378 37 H 6.541035 5.591904 7.645923 6.848165 7.787934 38 H 6.965595 5.254137 7.809381 6.323620 7.537072 39 H 8.870158 7.072742 9.756064 8.149011 9.442417 40 H 11.179348 10.263175 12.416467 11.595523 12.615824 41 H 11.280766 9.549393 12.217304 10.632503 11.929674 42 H 9.188345 8.482220 10.289097 9.661910 10.512508 43 H 2.932051 4.329676 4.271319 5.333232 5.317429 44 H 9.627908 8.110057 10.316005 8.910184 9.992702 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271139 0.000000 34 H 9.969285 2.632000 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559516 1.776004 37 H 9.102764 2.483431 4.864426 4.903143 1.774367 38 H 8.700177 4.050710 2.602132 3.472969 3.491864 39 H 10.592182 4.314121 4.552821 4.598602 3.559431 40 H 13.975275 4.506072 6.160859 4.660338 6.484495 41 H 13.077554 5.801476 6.627303 6.136240 5.586591 42 H 11.776151 4.948298 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722177 5.433223 5.936488 44 H 10.955827 7.016598 4.777118 5.203772 7.172627 45 H 4.590951 6.867872 5.948287 7.113289 6.724862 46 H 4.608234 5.582589 4.415856 5.965820 3.871698 47 H 2.679506 8.980834 7.715774 9.136441 8.224860 48 H 2.681522 8.061401 6.627405 8.296547 6.131079 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713443 2.454636 0.000000 40 H 4.993425 6.183436 6.090260 4.956631 0.000000 41 H 4.535132 6.302391 4.815644 2.503486 4.302640 42 H 6.467758 7.226498 4.536983 5.388228 4.703642 43 H 6.827654 5.588286 6.718536 8.400805 9.375078 44 H 7.335237 8.394377 3.709958 4.758054 7.205006 45 H 8.026153 6.748370 7.500520 9.376271 11.218925 46 H 5.569761 4.982421 4.337216 6.054035 9.507591 47 H 9.765322 8.558179 8.841845 10.813940 13.319401 48 H 7.888275 7.263611 6.398461 8.119455 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531268 7.666842 0.000000 44 H 5.920345 4.170250 9.359240 0.000000 45 H 11.718162 9.246033 2.271326 10.118296 0.000000 46 H 8.531356 7.926994 4.798473 7.359540 4.300287 47 H 13.268181 11.104831 4.721839 11.245053 2.456556 48 H 10.575612 10.055087 6.354237 8.860012 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565070119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1453 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1350 330. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 -0.000000811 -0.000000564 2 9 0.000000176 -0.000000840 -0.000000219 3 9 0.000000089 -0.000000083 -0.000000108 4 8 0.000000004 0.000000320 0.000000061 5 7 -0.000000269 -0.000000401 0.000000956 6 7 0.000000000 -0.000000021 -0.000000233 7 7 -0.000000030 0.000000096 0.000000580 8 7 -0.000000141 -0.000000746 0.000001374 9 7 -0.000000251 0.000001165 0.000000167 10 6 0.000000083 -0.000000117 0.000000024 11 6 0.000000155 -0.000000152 -0.000000430 12 6 0.000000020 -0.000000580 0.000000279 13 6 0.000000094 -0.000000032 -0.000000036 14 6 0.000000180 0.000000231 -0.000000806 15 6 0.000000286 -0.000000162 -0.000000517 16 6 -0.000000025 -0.000000523 0.000000074 17 6 -0.000000163 0.000000326 -0.000000135 18 6 -0.000000023 -0.000000089 -0.000000564 19 6 0.000000011 -0.000000471 -0.000000259 20 6 -0.000000112 0.000000282 0.000000074 21 6 -0.000000387 -0.000000390 0.000000999 22 6 0.000000201 -0.000000620 -0.000000433 23 6 0.000000080 -0.000000061 -0.000000131 24 6 0.000000089 0.000000123 -0.000000206 25 6 -0.000000454 -0.000000075 0.000001613 26 6 0.000000174 0.000000026 -0.000000361 27 6 -0.000000067 0.000000573 -0.000000188 28 6 -0.000000047 0.000000250 -0.000000214 29 6 -0.000000016 0.000000836 -0.000000003 30 6 -0.000000082 0.000000669 -0.000000012 31 6 0.000000062 0.000001019 -0.000000054 32 1 0.000000158 -0.000000466 -0.000000551 33 1 -0.000000017 -0.000000374 0.000000372 34 1 -0.000000047 -0.000000784 0.000000271 35 1 0.000000094 0.000000551 -0.000000647 36 1 0.000000138 0.000000304 -0.000000814 37 1 0.000000230 0.000000175 -0.000001100 38 1 -0.000000137 0.000000454 0.000000465 39 1 -0.000000051 0.000000609 0.000000136 40 1 0.000000156 -0.000000786 -0.000000246 41 1 -0.000000055 0.000000610 0.000000099 42 1 -0.000000096 -0.000000999 0.000000871 43 1 0.000000259 -0.000000819 -0.000000475 44 1 -0.000000368 0.000000111 0.000001614 45 1 0.000000131 -0.000000333 -0.000000415 46 1 -0.000000049 0.000000676 -0.000000097 47 1 0.000000042 0.000000154 -0.000000266 48 1 -0.000000133 0.000001176 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001614 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000052 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -1.86D-11 DEPred=-8.56D-12 R= 2.18D+00 Trust test= 2.18D+00 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.09489697D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 -0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 0.00001 0.00001 3.13392 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99645 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 1.09108 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D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13735 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00001 0.00001 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.578287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801166 2.573657 2 9 0 -3.571806 -1.088442 1.762072 3 9 0 -7.055759 -1.114340 -1.388145 4 8 0 -0.881494 0.248947 -1.298832 5 7 0 -2.097695 2.061154 0.693439 6 7 0 1.545450 -1.031312 0.247027 7 7 0 -1.780920 2.763224 -0.430081 8 7 0 -3.429269 3.811258 0.714044 9 7 0 8.644194 1.043169 -1.642079 10 6 0 -1.567085 -0.226785 -0.158142 11 6 0 -0.895875 -1.588492 0.252265 12 6 0 -1.417773 0.807709 0.993753 13 6 0 -3.056457 -0.467851 -0.479200 14 6 0 -0.813846 -2.555113 -0.943467 15 6 0 0.473757 -1.417744 0.869456 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549060 -0.283550 -1.777165 18 6 0 2.657254 -1.002424 1.071292 19 6 0 -5.327665 -1.107729 0.209039 20 6 0 -4.888882 -0.495656 -2.100923 21 6 0 -3.082337 2.703235 1.354411 22 6 0 2.414600 -1.387455 2.368530 23 6 0 -5.757333 -0.904306 -1.097019 24 6 0 3.950184 -0.573004 0.507600 25 6 0 -2.610169 3.797929 -0.369584 26 6 0 5.138480 -0.616754 1.258723 27 6 0 4.007951 -0.103787 -0.816678 28 6 0 6.344628 -0.202469 0.711616 29 6 0 5.210090 0.312354 -1.373815 30 6 0 6.390329 0.267277 -0.612928 31 6 0 7.633471 0.695266 -1.181394 32 1 0 -1.542248 -2.027674 1.017388 33 1 0 -0.355613 1.018404 1.134295 34 1 0 -1.835896 0.425646 1.924258 35 1 0 -0.157223 -2.147928 -1.712967 36 1 0 -1.803881 -2.721137 -1.375122 37 1 0 -0.415029 -3.519412 -0.617090 38 1 0 -1.049489 1.210164 -1.366275 39 1 0 -2.849506 0.027246 -2.543515 40 1 0 -6.008120 -1.427823 0.988357 41 1 0 -5.258942 -0.349792 -3.109116 42 1 0 -3.501923 2.336890 2.280680 43 1 0 3.102667 -1.446935 3.198612 44 1 0 -2.616098 4.564917 -1.131385 45 1 0 5.127358 -0.983250 2.279647 46 1 0 3.094407 -0.070086 -1.398086 47 1 0 7.254697 -0.241830 1.300165 48 1 0 5.242826 0.673926 -2.395857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456570 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676225 4.289000 6.323613 0.000000 5 N 5.154890 3.637985 6.244930 2.955061 0.000000 6 N 2.575968 5.337128 8.755654 3.149413 4.799494 7 N 6.022561 4.779972 6.616442 2.808075 1.362184 8 N 7.241518 5.012558 6.467777 4.820050 2.199176 9 N 9.388880 12.859341 15.849537 9.564901 11.039887 10 C 3.913957 2.906644 5.694401 1.413340 2.498281 11 C 2.854686 3.112903 6.392177 2.404640 3.867677 12 C 3.742963 2.970784 6.415184 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947910 14 C 3.923027 4.132482 6.421451 2.827298 5.063364 15 C 1.768805 4.155933 7.866538 3.052218 4.329675 16 C 5.260095 1.363208 3.601203 3.752051 3.504369 17 C 6.303254 3.629678 3.624704 2.761932 3.702429 18 C 2.554503 6.267835 10.020178 4.439161 5.669023 19 C 6.559977 2.344210 2.353157 4.886991 4.550733 20 C 7.441398 4.124174 2.363510 4.154148 4.704940 21 C 6.039661 3.844813 6.154964 4.231659 1.348581 22 C 1.725638 6.024471 10.191903 5.195343 5.921118 23 C 7.526503 3.603448 1.347137 5.014432 5.039111 24 C 4.000754 7.643279 11.181131 5.223401 6.599256 25 C 7.163518 5.417132 6.703068 4.055501 2.099770 26 C 4.730119 8.737559 12.488113 6.597773 7.736471 27 C 4.997737 8.066735 11.124454 4.925806 6.651793 28 C 6.107512 10.011197 13.594516 7.514154 8.740546 29 C 6.318624 9.429619 12.348551 6.092375 7.793303 30 C 6.798877 10.330669 13.539096 7.304123 8.773320 31 C 8.227313 11.721938 14.801719 8.527463 10.003812 32 H 2.781432 2.357077 6.084371 3.314283 4.139080 33 H 3.353849 3.895741 7.470157 2.605517 2.077627 34 H 3.475207 2.309144 6.371070 3.366069 2.063575 35 H 4.395666 4.985758 6.983095 2.537930 5.222318 36 H 4.792827 3.953888 5.492193 3.110951 5.218772 37 H 3.807223 4.640610 7.104800 3.857835 5.974242 38 H 5.275998 4.629495 6.440425 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339116 3.896136 40 H 6.953441 2.578651 2.616024 5.858762 5.248939 41 H 8.398246 5.207735 2.602850 4.774691 5.501415 42 H 5.941741 3.465074 6.164496 4.902964 2.137105 43 H 2.458085 6.836720 11.150899 6.243120 6.754728 44 H 8.099241 6.422300 7.213215 4.654512 3.141266 45 H 4.460954 8.715182 12.723923 7.101416 7.999115 46 H 4.925317 7.447284 10.203746 3.989915 5.989540 47 H 6.807331 10.869373 14.586892 8.555305 9.650860 48 H 7.140771 9.904142 12.468703 6.236294 8.084022 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633109 10.635343 12.608811 0.000000 10 C 3.240263 3.009955 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566552 2.446062 3.625694 10.404145 1.555421 13 C 4.692808 3.474083 4.457981 11.854986 1.542537 14 C 3.050496 5.429872 7.079439 10.143481 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357268 4.733541 12.950512 2.585603 17 C 5.532679 3.771443 4.794572 12.265964 2.559821 18 C 1.384325 6.010958 7.768199 6.884060 4.467456 19 C 6.873645 5.288870 5.296732 14.257132 3.879800 20 C 6.870257 4.803274 5.348272 13.628010 3.857593 21 C 6.048931 2.209456 1.325951 12.216640 3.628888 22 C 2.320136 6.531672 7.994669 7.797483 4.856443 23 C 7.426522 5.450453 5.562048 14.542823 4.347263 24 C 2.461847 6.697404 8.586076 5.409885 5.568064 25 C 6.400856 1.327376 1.358438 11.656269 4.163058 26 C 3.755696 7.883807 9.659725 4.843554 6.864706 27 C 2.838253 6.471495 8.543005 4.846807 5.615143 28 C 4.892334 8.724869 10.565939 3.518451 7.959414 29 C 4.226364 7.468041 9.551964 3.521239 6.906420 30 C 5.089077 8.545906 10.523552 2.596356 7.985698 31 C 6.487330 9.668076 11.648446 1.163970 9.303088 32 H 3.334677 5.010472 6.143776 10.966605 2.150741 33 H 2.933023 2.742839 4.174207 9.418354 2.165306 34 H 4.045904 3.318163 3.932661 11.087487 2.198708 35 H 2.826217 5.329316 7.218627 9.362321 2.845344 36 H 4.087162 5.565235 7.048311 11.108714 2.785481 37 H 3.283415 6.432118 8.037181 10.194963 3.518417 38 H 3.789548 1.955363 4.093503 9.699044 1.947386 39 H 5.312562 3.618571 5.026586 11.573669 2.720136 40 H 7.600212 6.119319 5.845827 15.090238 4.741281 41 H 7.617606 5.381890 5.939579 14.049545 4.727916 42 H 6.399727 3.239110 2.152531 12.829259 4.032850 43 H 3.362963 7.398802 8.745733 7.767974 5.879043 44 H 7.108888 2.106050 2.152872 11.809220 5.000804 45 H 4.118728 8.312821 9.932486 5.643974 7.164539 46 H 2.455528 5.721320 7.879357 5.665598 4.826129 47 H 5.859000 9.678145 11.441949 3.498389 8.941517 48 H 4.854200 7.586992 9.732398 3.503402 7.224509 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176881 3.117255 1.397962 3.856926 4.507791 17 C 3.586203 3.662133 1.400478 3.651910 4.947126 18 C 3.693103 4.459645 5.944433 4.303328 2.231791 19 C 4.457999 4.424017 2.457947 4.878294 5.847115 20 C 4.761921 4.829532 2.447150 4.710306 6.199298 21 C 4.941079 2.548307 3.663139 6.170618 5.464747 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091409 5.112152 2.804804 5.214096 6.554168 24 C 4.957894 5.563963 7.076571 5.360069 3.595841 25 C 5.686742 3.495985 4.290462 6.627010 6.184583 26 C 6.194407 6.714444 8.378517 6.636043 4.748975 27 C 5.233976 5.791975 7.081828 5.410620 4.130383 28 C 7.386268 7.832939 9.479919 7.714791 5.997411 29 C 6.598498 7.055447 8.351339 6.685460 5.518910 30 C 7.568436 7.989991 9.476290 7.744372 6.327922 31 C 8.945428 9.309615 10.775921 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260676 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038339 1.093366 2.723374 38 H 3.236626 2.422258 2.762346 3.796262 3.771562 39 H 3.774079 3.895029 2.132919 3.656862 4.977996 40 H 5.167465 5.105773 3.433306 5.655370 6.482975 41 H 5.645318 5.738286 3.432396 5.414089 7.059278 42 H 5.129773 2.887604 3.960044 6.446129 5.647553 43 H 4.968836 5.511733 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384037 6.906504 8.651687 6.939534 4.881949 46 H 4.577289 5.181813 6.231829 4.653653 3.718298 47 H 8.327270 8.741119 10.465998 8.688300 6.895610 48 H 7.057956 7.474686 8.593912 7.015654 6.146656 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866500 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800897 4.352641 6.837760 4.569116 5.043396 22 C 6.691860 7.346471 1.374757 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844910 1.474388 9.298040 9.216262 25 C 4.952645 4.418288 7.270849 5.637825 5.159936 26 C 9.160847 9.208746 2.518006 10.530104 10.575910 27 C 8.135049 7.619926 2.489249 9.445301 8.997583 28 C 10.354917 10.202239 3.790254 11.718127 11.583958 29 C 9.456150 8.788658 3.771493 10.750179 10.157304 30 C 10.496201 10.022491 4.287725 11.826988 11.402491 31 C 11.842532 11.241087 5.720094 13.159602 12.612421 32 H 2.750736 3.857304 4.323177 3.978581 4.823993 33 H 4.149827 4.513290 3.628372 5.486149 5.771441 34 H 2.902040 4.139858 4.791172 4.181586 5.135329 35 H 4.588929 3.870994 4.121354 5.613340 5.026840 36 H 3.402006 3.024751 5.370348 4.186848 3.872568 37 H 4.571191 4.651745 4.315644 5.534681 5.600020 38 H 4.050797 2.940726 4.957542 5.114394 4.265028 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721615 4.830635 7.109788 4.414797 5.398650 43 H 7.612515 8.387925 2.218439 8.951150 9.636122 44 H 5.844301 4.979466 7.978428 6.428705 5.631602 45 H 9.289278 9.603517 2.749892 10.658818 10.943135 46 H 7.369399 6.657697 2.675478 8.636599 8.025459 47 H 11.288139 11.233560 4.665551 12.659232 12.613419 48 H 9.790302 8.865484 4.638583 11.031548 10.203255 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116588 8.889541 0.000000 24 C 7.804306 2.546450 9.844818 0.000000 25 C 2.096057 7.722291 5.704806 7.931755 0.000000 26 C 8.866415 3.040588 11.151275 1.406466 9.065449 27 C 7.928757 3.785778 9.802050 1.406135 7.695635 28 C 9.885543 4.426587 12.256475 2.431518 9.867146 29 C 9.051181 4.970841 11.038172 2.431243 8.620567 30 C 9.976759 5.237714 12.213625 2.813532 9.671281 31 C 11.193337 6.646525 13.486266 4.245917 10.733951 32 H 4.986678 4.229907 4.847640 5.704626 6.082910 33 H 3.212807 3.871120 6.152572 4.633057 3.882065 34 H 2.658149 4.642352 5.125871 6.040112 4.151326 35 H 6.441963 4.883770 5.769508 4.927687 6.570756 36 H 6.205531 5.795621 4.359816 6.424048 6.645256 37 H 7.051431 4.633138 5.967354 5.385289 7.643518 38 H 3.709968 5.718068 5.167908 5.629195 3.182081 39 H 4.733810 7.337600 3.378697 7.476991 4.359049 40 H 5.075416 8.535146 2.164662 10.006482 6.379543 41 H 5.829379 9.484967 2.145790 9.896387 5.632462 42 H 1.080850 6.991688 5.196256 8.194217 3.154959 43 H 7.673282 1.079819 9.861363 2.953571 8.536809 44 H 3.140449 8.543305 6.307213 8.497092 1.081039 45 H 9.046840 2.744146 11.396692 2.166608 9.473511 46 H 7.308879 4.047838 8.896059 2.148702 6.968611 47 H 10.748517 5.087278 13.247576 3.414328 10.789963 48 H 9.353659 5.911643 11.188444 3.414062 8.691070 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832354 6.153848 8.101091 7.535758 8.417275 33 H 5.733611 4.909817 6.823666 6.145419 7.008903 34 H 7.083182 6.476387 8.293733 7.780492 8.610063 35 H 6.262580 4.725518 7.206767 5.914056 7.064966 36 H 7.717639 6.398420 8.780454 7.641850 8.755378 37 H 6.541067 5.591876 7.645949 6.848141 7.787935 38 H 6.965573 5.254163 7.809362 6.323643 7.537073 39 H 8.870156 7.072755 9.756062 8.149023 9.442422 40 H 11.179340 10.263182 12.416460 11.595530 12.615825 41 H 11.280766 9.549403 12.217305 10.632514 11.929680 42 H 9.188306 8.482260 10.289065 9.661949 10.512512 43 H 2.932048 4.329681 4.271318 5.333237 5.317432 44 H 9.627866 8.110109 10.315970 8.910235 9.992709 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271140 0.000000 34 H 9.969287 2.631999 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730625 4.559515 1.776004 37 H 9.102764 2.483430 4.864427 4.903141 1.774367 38 H 8.700179 4.050710 2.602131 3.472969 3.491865 39 H 10.592188 4.314122 4.552821 4.598601 3.559436 40 H 13.975276 4.506071 6.160857 4.660334 6.484497 41 H 13.077560 5.801478 6.627302 6.136237 5.586597 42 H 11.776157 4.948297 3.598870 2.560378 6.873851 43 H 6.655949 5.164322 4.722182 5.433225 5.936487 44 H 10.955837 7.016597 4.777117 5.203772 7.172628 45 H 4.590950 6.867879 5.948229 7.113241 6.724897 46 H 4.608234 5.582583 4.415926 5.965871 3.871650 47 H 2.679506 8.980837 7.715733 9.136405 8.224885 48 H 2.681522 8.061396 6.627455 8.296586 6.131046 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164187 4.713446 2.454639 0.000000 40 H 4.993428 6.183435 6.090262 4.956631 0.000000 41 H 4.535136 6.302395 4.815647 2.503487 4.302640 42 H 6.467756 7.226497 4.536984 5.388225 4.703636 43 H 6.827653 5.588284 6.718539 8.400809 9.375075 44 H 7.335235 8.394378 3.709960 4.758051 7.205002 45 H 8.026186 6.748426 7.500484 9.376265 11.218910 46 H 5.569724 4.982364 4.337272 6.054055 9.507606 47 H 9.765345 8.558219 8.841816 10.813936 13.319389 48 H 7.888246 7.263568 6.398502 8.119473 11.935411 41 42 43 44 45 41 H 0.000000 42 H 6.273379 0.000000 43 H 10.531270 7.666846 0.000000 44 H 5.920338 4.170250 9.359247 0.000000 45 H 11.718160 9.245962 2.271316 10.118221 0.000000 46 H 8.531372 7.927069 4.798480 7.359636 4.300288 47 H 13.268180 11.104777 4.721836 11.244992 2.456555 48 H 10.575626 10.055152 6.354243 8.860101 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564201940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2326 1831. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000322 -0.000000758 -0.000000558 2 9 0.000000102 -0.000000861 -0.000000207 3 9 0.000000030 -0.000000093 -0.000000121 4 8 -0.000000111 0.000000374 0.000000229 5 7 0.000000022 -0.000000502 0.000000648 6 7 0.000000240 0.000000104 -0.000000468 7 7 -0.000000401 -0.000000030 0.000001318 8 7 -0.000000333 -0.000000295 0.000001335 9 7 -0.000000013 0.000001236 0.000000054 10 6 -0.000000074 -0.000000004 -0.000000044 11 6 0.000000103 -0.000000185 -0.000000533 12 6 -0.000000103 -0.000000326 0.000000395 13 6 -0.000000023 -0.000000124 0.000000062 14 6 0.000000132 0.000000287 -0.000000726 15 6 -0.000000080 -0.000000334 -0.000000365 16 6 0.000000121 -0.000000418 -0.000000357 17 6 0.000000053 0.000000285 0.000000170 18 6 0.000000232 -0.000000221 -0.000000206 19 6 0.000000165 -0.000000479 -0.000000121 20 6 0.000000033 0.000000331 -0.000000026 21 6 -0.000000067 -0.000000820 0.000000997 22 6 0.000000172 -0.000000516 -0.000000600 23 6 -0.000000055 -0.000000122 -0.000000032 24 6 0.000000009 0.000000153 -0.000000336 25 6 -0.000000267 -0.000000053 0.000001139 26 6 -0.000000119 -0.000000074 -0.000000304 27 6 0.000000008 0.000000546 0.000000046 28 6 0.000000116 0.000000233 -0.000000137 29 6 -0.000000243 0.000000863 -0.000000115 30 6 -0.000000075 0.000000686 -0.000000101 31 6 -0.000000113 0.000000980 0.000000048 32 1 0.000000178 -0.000000447 -0.000000614 33 1 -0.000000073 -0.000000416 0.000000376 34 1 0.000000079 -0.000000754 0.000000200 35 1 0.000000128 0.000000537 -0.000000692 36 1 0.000000176 0.000000314 -0.000000792 37 1 0.000000268 0.000000162 -0.000001110 38 1 -0.000000161 0.000000285 0.000000449 39 1 -0.000000114 0.000000614 0.000000105 40 1 0.000000113 -0.000000783 -0.000000267 41 1 -0.000000081 0.000000610 0.000000050 42 1 -0.000000125 -0.000001067 0.000000938 43 1 0.000000115 -0.000000788 -0.000000602 44 1 -0.000000403 0.000000201 0.000001590 45 1 0.000000156 -0.000000363 -0.000000486 46 1 -0.000000023 0.000000712 -0.000000081 47 1 0.000000091 0.000000121 -0.000000262 48 1 -0.000000107 0.000001200 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001590 RMS 0.000000471 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 0.000000051 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 3.64D-12 DEPred=-1.58D-11 R=-2.31D-01 Trust test=-2.31D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.83796630D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.538363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801144 2.573669 2 9 0 -3.571810 -1.088433 1.762075 3 9 0 -7.055755 -1.114356 -1.388149 4 8 0 -0.881493 0.248942 -1.298830 5 7 0 -2.097697 2.061159 0.693429 6 7 0 1.545451 -1.031313 0.247032 7 7 0 -1.780922 2.763222 -0.430094 8 7 0 -3.429270 3.811263 0.714025 9 7 0 8.644191 1.043172 -1.642080 10 6 0 -1.567085 -0.226785 -0.158140 11 6 0 -0.895875 -1.588490 0.252275 12 6 0 -1.417775 0.807715 0.993751 13 6 0 -3.056456 -0.467854 -0.479199 14 6 0 -0.813845 -2.555117 -0.943453 15 6 0 0.473756 -1.417738 0.869465 16 6 0 -3.985249 -0.883653 0.479317 17 6 0 -3.549057 -0.283562 -1.777166 18 6 0 2.657254 -1.002419 1.071296 19 6 0 -5.327665 -1.107732 0.209039 20 6 0 -4.888878 -0.495672 -2.100926 21 6 0 -3.082338 2.703244 1.354398 22 6 0 2.414600 -1.387436 2.368538 23 6 0 -5.757330 -0.904318 -1.097022 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610170 3.797928 -0.369604 26 6 0 5.138493 -0.616820 1.258701 27 6 0 4.007939 -0.103726 -0.816655 28 6 0 6.344640 -0.202533 0.711594 29 6 0 5.210077 0.312417 -1.373792 30 6 0 6.390328 0.267278 -0.612928 31 6 0 7.633470 0.695268 -1.181394 32 1 0 -1.542248 -2.027668 1.017399 33 1 0 -0.355615 1.018410 1.134292 34 1 0 -1.835898 0.425657 1.924258 35 1 0 -0.157222 -2.147934 -1.712956 36 1 0 -1.803880 -2.721145 -1.375107 37 1 0 -0.415025 -3.519413 -0.617071 38 1 0 -1.049493 1.210158 -1.366280 39 1 0 -2.849502 0.027230 -2.543516 40 1 0 -6.008122 -1.427823 0.988357 41 1 0 -5.258936 -0.349815 -3.109121 42 1 0 -3.501924 2.336902 2.280669 43 1 0 3.102666 -1.446903 3.198622 44 1 0 -2.616098 4.564912 -1.131409 45 1 0 5.127380 -0.983372 2.279605 46 1 0 3.094385 -0.069977 -1.398046 47 1 0 7.254719 -0.241946 1.300124 48 1 0 5.242803 0.674038 -2.395817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456574 0.000000 3 F 8.782201 4.697069 0.000000 4 O 4.676222 4.289000 6.323612 0.000000 5 N 5.154886 3.637986 6.244934 2.955060 0.000000 6 N 2.575969 5.337132 8.755653 3.149412 4.799497 7 N 6.022556 4.779972 6.616446 2.808074 1.362184 8 N 7.241513 5.012559 6.467786 4.820050 2.199176 9 N 9.388879 12.859343 15.849534 9.564899 11.039885 10 C 3.913956 2.906644 5.694401 1.413339 2.498280 11 C 2.854687 3.112905 6.392176 2.404639 3.867677 12 C 3.742960 2.970785 6.415187 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923030 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155935 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504371 17 C 6.303253 3.629678 3.624705 2.761931 3.702432 18 C 2.554503 6.267840 10.020177 4.439160 5.669026 19 C 6.559979 2.344210 2.353157 4.886991 4.550736 20 C 7.441397 4.124174 2.363510 4.154147 4.704944 21 C 6.039657 3.844814 6.154972 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195340 5.921116 23 C 7.526504 3.603447 1.347137 5.014431 5.039115 24 C 4.000753 7.643283 11.181129 5.223400 6.599259 25 C 7.163514 5.417133 6.703074 4.055501 2.099770 26 C 4.730118 8.737573 12.488116 6.597783 7.736507 27 C 4.997735 8.066727 11.124446 4.925790 6.651757 28 C 6.107512 10.011209 13.594519 7.514163 8.740577 29 C 6.318623 9.429612 12.348544 6.092362 7.793271 30 C 6.798876 10.330672 13.539093 7.304121 8.773320 31 C 8.227312 11.721940 14.801716 8.527461 10.003810 32 H 2.781434 2.357080 6.084370 3.314283 4.139080 33 H 3.353844 3.895742 7.470159 2.605516 2.077626 34 H 3.475204 2.309147 6.371074 3.366068 2.063576 35 H 4.395669 4.985759 6.983089 2.537929 5.222317 36 H 4.792829 3.953888 5.492189 3.110953 5.218773 37 H 3.807226 4.640613 7.104798 3.857834 5.974243 38 H 5.275996 4.629494 6.440422 0.978115 2.462791 39 H 6.519094 4.506057 4.508953 2.339115 3.896138 40 H 6.953444 2.578651 2.616023 5.858762 5.248942 41 H 8.398245 5.207735 2.602850 4.774690 5.501419 42 H 5.941737 3.465075 6.164505 4.902964 2.137105 43 H 2.458085 6.836723 11.150900 6.243115 6.754721 44 H 8.099237 6.422300 7.213221 4.654512 3.141266 45 H 4.460954 8.715204 12.723929 7.101433 7.999179 46 H 4.925314 7.447266 10.203733 3.989882 5.989468 47 H 6.807331 10.869391 14.586898 8.555319 9.650910 48 H 7.140769 9.904129 12.468692 6.236272 8.083965 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958194 2.263724 0.000000 9 N 7.633109 10.635341 12.608807 0.000000 10 C 3.240264 3.009955 4.531472 10.396396 0.000000 11 C 2.504106 4.492920 5.982360 10.076066 1.572642 12 C 3.566556 2.446062 3.625695 10.404144 1.555421 13 C 4.692808 3.474083 4.457984 11.854984 1.542537 14 C 3.050493 5.429872 7.079440 10.143481 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537545 4.357268 4.733544 12.950512 2.585603 17 C 5.532677 3.771445 4.794577 12.265961 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467457 19 C 6.873645 5.288872 5.296738 14.257131 3.879800 20 C 6.870255 4.803276 5.348280 13.628006 3.857593 21 C 6.048934 2.209455 1.325951 12.216637 3.628888 22 C 2.320136 6.531670 7.994667 7.797482 4.856442 23 C 7.426521 5.450456 5.562056 14.542821 4.347264 24 C 2.461847 6.697407 8.586080 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656265 4.163059 26 C 3.755693 7.883845 9.659769 4.843555 6.864717 27 C 2.838256 6.471455 8.542961 4.846807 5.615130 28 C 4.892332 8.724902 10.565978 3.518451 7.959424 29 C 4.226366 7.468004 9.551922 3.521239 6.906409 30 C 5.089077 8.545905 10.523551 2.596356 7.985697 31 C 6.487330 9.668074 11.648444 1.163970 9.303088 32 H 3.334678 5.010472 6.143778 10.966606 2.150741 33 H 2.933027 2.742840 4.174207 9.418353 2.165306 34 H 4.045908 3.318163 3.932662 11.087487 2.198709 35 H 2.826215 5.329315 7.218626 9.362322 2.845344 36 H 4.087160 5.565236 7.048313 11.108715 2.785482 37 H 3.283410 6.432118 8.037182 10.194961 3.518417 38 H 3.789551 1.955362 4.093502 9.699044 1.947386 39 H 5.312559 3.618573 5.026591 11.573665 2.720136 40 H 7.600213 6.119320 5.845833 15.090238 4.741282 41 H 7.617603 5.381893 5.939587 14.049540 4.727915 42 H 6.399730 3.239110 2.152532 12.829257 4.032850 43 H 3.362962 7.398794 8.745725 7.767971 5.879040 44 H 7.108890 2.106050 2.152872 11.809215 5.000804 45 H 4.118722 8.312886 9.932564 5.643975 7.164558 46 H 2.455533 5.721239 7.879273 5.665598 4.826102 47 H 5.858998 9.678197 11.442012 3.498389 8.941532 48 H 4.854203 7.586928 9.732325 3.503402 7.224490 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117257 1.397962 3.856925 4.507792 17 C 3.586202 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459648 5.944433 4.303326 2.231790 19 C 4.457999 4.424019 2.457947 4.878292 5.847115 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941080 2.548307 3.663142 6.170619 5.464747 22 C 3.934240 4.625562 6.236000 4.770285 2.452552 23 C 5.091408 5.112155 2.804804 5.214093 6.554167 24 C 4.957893 5.563966 7.076571 5.360066 3.595841 25 C 5.686742 3.495986 4.290464 6.627010 6.184583 26 C 6.194404 6.714473 8.378525 6.636023 4.748973 27 C 5.233978 5.791948 7.081818 5.410637 4.130384 28 C 7.386266 7.832963 9.479926 7.714774 5.997410 29 C 6.598499 7.055424 8.351329 6.685475 5.518910 30 C 7.568435 7.989992 9.476288 7.744370 6.327921 31 C 8.945428 9.309615 10.775920 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158977 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656859 4.977994 40 H 5.167465 5.105775 3.433306 5.655369 6.482976 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129774 2.887603 3.960047 6.446129 5.647553 43 H 4.968837 5.511727 7.240144 5.807235 3.512404 44 H 6.537438 4.479823 5.093920 7.346989 7.024443 45 H 6.384030 6.906553 8.651701 6.939499 4.881945 46 H 4.577294 5.181759 6.231809 4.653690 3.718300 47 H 8.327266 8.741156 10.466010 8.688275 6.895608 48 H 7.057960 7.474647 8.593896 7.015681 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800900 4.352646 6.837763 4.569122 5.043403 22 C 6.691862 7.346469 1.374756 8.042657 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216259 25 C 4.952647 4.418291 7.270852 5.637828 5.159941 26 C 9.160857 9.208750 2.518006 10.530111 10.575913 27 C 8.135040 7.619915 2.489249 9.445293 8.997573 28 C 10.354926 10.202242 3.790253 11.718134 11.583960 29 C 9.456142 8.788648 3.771492 10.750171 10.157294 30 C 10.496201 10.022488 4.287724 11.826988 11.402488 31 C 11.842533 11.241084 5.720094 13.159602 12.612417 32 H 2.750737 3.857303 4.323177 3.978581 4.823991 33 H 4.149829 4.513290 3.628375 5.486151 5.771442 34 H 2.902043 4.139860 4.791176 4.181590 5.135332 35 H 4.588927 3.870989 4.121352 5.613337 5.026834 36 H 3.402004 3.024749 5.370346 4.186846 3.872564 37 H 4.571192 4.651743 4.315639 5.534680 5.600017 38 H 4.050795 2.940723 4.957545 5.114392 4.265025 39 H 3.355168 1.083173 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676208 1.082967 3.415447 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721619 4.830639 7.109791 4.414803 5.398657 43 H 7.612516 8.387922 2.218439 8.951151 9.636120 44 H 5.844303 4.979469 7.978429 6.428708 5.631607 45 H 9.289294 9.603525 2.749890 10.658831 10.943141 46 H 7.369381 6.657678 2.675477 8.636584 8.025444 47 H 11.288153 11.233567 4.665551 12.659243 12.613424 48 H 9.790288 8.865469 4.638582 11.031535 10.203242 21 22 23 24 25 21 C 0.000000 22 C 6.926649 0.000000 23 C 5.116595 8.889542 0.000000 24 C 7.804309 2.546449 9.844818 0.000000 25 C 2.096058 7.722288 5.704811 7.931758 0.000000 26 C 8.866456 3.040589 11.151280 1.406465 9.065492 27 C 7.928718 3.785775 9.802042 1.406135 7.695591 28 C 9.885578 4.426587 12.256479 2.431518 9.867183 29 C 9.051145 4.970838 11.038164 2.431243 8.620525 30 C 9.976758 5.237712 12.213623 2.813532 9.671280 31 C 11.193335 6.646523 13.486264 4.245917 10.733948 32 H 4.986679 4.229908 4.847639 5.704626 6.082910 33 H 3.212807 3.871118 6.152574 4.633061 3.882066 34 H 2.658149 4.642351 5.125875 6.040116 4.151326 35 H 6.441963 4.883771 5.769503 4.927684 6.570755 36 H 6.205533 5.795621 4.359812 6.424045 6.645257 37 H 7.051433 4.633138 5.967352 5.385283 7.643519 38 H 3.709967 5.718068 5.167905 5.629199 3.182079 39 H 4.733814 7.337597 3.378697 7.476988 4.359052 40 H 5.075422 8.535149 2.164661 10.006483 6.379546 41 H 5.829386 9.484965 2.145790 9.896383 5.632467 42 H 1.080850 6.991686 5.196264 8.194221 3.154959 43 H 7.673275 1.079819 9.861363 2.953570 8.536801 44 H 3.140449 8.543301 6.307218 8.497094 1.081039 45 H 9.046912 2.744149 11.396700 2.166607 9.473585 46 H 7.308804 4.047833 8.896044 2.148702 6.968524 47 H 10.748574 5.087279 13.247584 3.414329 10.790023 48 H 9.353596 5.911640 11.188432 3.414062 8.690996 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733645 4.909785 6.823694 6.145392 7.008904 34 H 7.083209 6.476363 8.293756 7.780471 8.610064 35 H 6.262560 4.725538 7.206750 5.914073 7.064965 36 H 7.717620 6.398436 8.780439 7.641864 8.755377 37 H 6.541034 5.591902 7.645922 6.848162 7.787932 38 H 6.965596 5.254140 7.809383 6.323623 7.537075 39 H 8.870159 7.072743 9.756064 8.149012 9.442418 40 H 11.179348 10.263175 12.416467 11.595524 12.615825 41 H 11.280766 9.549394 12.217305 10.632504 11.929674 42 H 9.188346 8.482224 10.289099 9.661915 10.512512 43 H 2.932051 4.329676 4.271319 5.333231 5.317429 44 H 9.627910 8.110062 10.316008 8.910190 9.992707 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271140 0.000000 34 H 9.969287 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102762 2.483431 4.864426 4.903143 1.774367 38 H 8.700180 4.050710 2.602132 3.472969 3.491864 39 H 10.592183 4.314121 4.552821 4.598603 3.559430 40 H 13.975276 4.506072 6.160859 4.660338 6.484495 41 H 13.077555 5.801476 6.627303 6.136240 5.586590 42 H 11.776155 4.948298 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722175 5.433221 5.936489 44 H 10.955833 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867872 5.948287 7.113289 6.724862 46 H 4.608234 5.582589 4.415861 5.965823 3.871696 47 H 2.679506 8.980834 7.715776 9.136441 8.224860 48 H 2.681522 8.061401 6.627409 8.296551 6.131077 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164186 4.713443 2.454636 0.000000 40 H 4.993425 6.183436 6.090260 4.956631 0.000000 41 H 4.535132 6.302391 4.815643 2.503486 4.302640 42 H 6.467758 7.226498 4.536983 5.388228 4.703642 43 H 6.827655 5.588288 6.718535 8.400805 9.375077 44 H 7.335237 8.394377 3.709958 4.758054 7.205005 45 H 8.026153 6.748370 7.500521 9.376272 11.218924 46 H 5.569759 4.982418 4.337220 6.054036 9.507592 47 H 9.765321 8.558178 8.841847 10.813941 13.319401 48 H 7.888273 7.263607 6.398465 8.119457 11.935400 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531267 7.666839 0.000000 44 H 5.920344 4.170250 9.359238 0.000000 45 H 11.718162 9.246032 2.271326 10.118297 0.000000 46 H 8.531357 7.926999 4.798473 7.359546 4.300287 47 H 13.268181 11.104832 4.721839 11.245055 2.456556 48 H 10.575613 10.055093 6.354237 8.860020 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564675442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2137 1091. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2110. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1637 760. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000113 -0.000000779 -0.000000614 2 9 0.000000137 -0.000000827 -0.000000291 3 9 -0.000000022 -0.000000101 -0.000000135 4 8 -0.000000019 0.000000363 0.000000074 5 7 -0.000000363 -0.000000148 0.000000844 6 7 -0.000000136 -0.000000052 -0.000000277 7 7 -0.000000111 -0.000000031 0.000000773 8 7 -0.000000348 -0.000000640 0.000001530 9 7 -0.000000312 0.000001144 0.000000195 10 6 0.000000013 -0.000000130 0.000000079 11 6 0.000000151 -0.000000145 -0.000000412 12 6 -0.000000017 -0.000000483 0.000000274 13 6 -0.000000001 -0.000000048 -0.000000159 14 6 0.000000192 0.000000216 -0.000000833 15 6 0.000000342 -0.000000170 -0.000000501 16 6 0.000000124 -0.000000495 0.000000104 17 6 -0.000000069 0.000000324 0.000000003 18 6 -0.000000060 -0.000000066 -0.000000545 19 6 0.000000028 -0.000000485 -0.000000175 20 6 -0.000000064 0.000000299 0.000000030 21 6 -0.000000163 -0.000000728 0.000001027 22 6 0.000000157 -0.000000685 -0.000000330 23 6 0.000000130 -0.000000048 -0.000000157 24 6 0.000000154 0.000000127 -0.000000185 25 6 -0.000000203 -0.000000176 0.000001414 26 6 0.000000293 0.000000043 -0.000000342 27 6 -0.000000069 0.000000607 -0.000000305 28 6 -0.000000074 0.000000273 -0.000000302 29 6 0.000000123 0.000000845 0.000000044 30 6 -0.000000041 0.000000684 -0.000000021 31 6 -0.000000011 0.000000992 -0.000000023 32 1 0.000000193 -0.000000460 -0.000000559 33 1 -0.000000038 -0.000000390 0.000000376 34 1 -0.000000027 -0.000000782 0.000000233 35 1 0.000000078 0.000000543 -0.000000630 36 1 0.000000159 0.000000307 -0.000000806 37 1 0.000000223 0.000000183 -0.000001104 38 1 -0.000000116 0.000000426 0.000000453 39 1 -0.000000080 0.000000600 0.000000154 40 1 0.000000138 -0.000000793 -0.000000236 41 1 -0.000000073 0.000000607 0.000000090 42 1 -0.000000113 -0.000000941 0.000000842 43 1 0.000000282 -0.000000820 -0.000000468 44 1 -0.000000399 0.000000185 0.000001579 45 1 0.000000119 -0.000000346 -0.000000415 46 1 -0.000000078 0.000000684 -0.000000094 47 1 0.000000011 0.000000140 -0.000000279 48 1 -0.000000154 0.000001179 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001579 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000049 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -1.36D-12 DEPred=-1.54D-11 R= 8.87D-02 Trust test= 8.87D-02 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.03349158D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 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-0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.820583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801155 2.573662 2 9 0 -3.571807 -1.088439 1.762072 3 9 0 -7.055757 -1.114347 -1.388147 4 8 0 -0.881493 0.248947 -1.298831 5 7 0 -2.097698 2.061156 0.693436 6 7 0 1.545451 -1.031312 0.247029 7 7 0 -1.780923 2.763224 -0.430084 8 7 0 -3.429272 3.811259 0.714038 9 7 0 8.644194 1.043166 -1.642080 10 6 0 -1.567085 -0.226784 -0.158141 11 6 0 -0.895875 -1.588490 0.252269 12 6 0 -1.417775 0.807711 0.993753 13 6 0 -3.056456 -0.467852 -0.479200 14 6 0 -0.813845 -2.555114 -0.943462 15 6 0 0.473757 -1.417741 0.869460 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549059 -0.283553 -1.777165 18 6 0 2.657254 -1.002421 1.071293 19 6 0 -5.327664 -1.107731 0.209038 20 6 0 -4.888880 -0.495662 -2.100925 21 6 0 -3.082339 2.703237 1.354407 22 6 0 2.414600 -1.387446 2.368533 23 6 0 -5.757331 -0.904311 -1.097021 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610172 3.797928 -0.369590 26 6 0 5.138485 -0.616778 1.258714 27 6 0 4.007947 -0.103765 -0.816670 28 6 0 6.344633 -0.202493 0.711608 29 6 0 5.210087 0.312375 -1.373807 30 6 0 6.390330 0.267276 -0.612928 31 6 0 7.633472 0.695264 -1.181395 32 1 0 -1.542248 -2.027671 1.017393 33 1 0 -0.355615 1.018407 1.134295 34 1 0 -1.835898 0.425650 1.924259 35 1 0 -0.157222 -2.147930 -1.712963 36 1 0 -1.803880 -2.721139 -1.375116 37 1 0 -0.415027 -3.519411 -0.617083 38 1 0 -1.049490 1.210163 -1.366276 39 1 0 -2.849504 0.027241 -2.543516 40 1 0 -6.008120 -1.427824 0.988356 41 1 0 -5.258939 -0.349800 -3.109119 42 1 0 -3.501925 2.336893 2.280677 43 1 0 3.102666 -1.446921 3.198616 44 1 0 -2.616101 4.564915 -1.131393 45 1 0 5.127366 -0.983294 2.279632 46 1 0 3.094400 -0.070047 -1.398072 47 1 0 7.254706 -0.241874 1.300150 48 1 0 5.242819 0.673965 -2.395843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676223 4.288999 6.323613 0.000000 5 N 5.154887 3.637984 6.244931 2.955061 0.000000 6 N 2.575969 5.337129 8.755653 3.149412 4.799497 7 N 6.022558 4.779971 6.616443 2.808075 1.362184 8 N 7.241515 5.012557 6.467779 4.820051 2.199176 9 N 9.388879 12.859342 15.849537 9.564900 11.039891 10 C 3.913956 2.906644 5.694401 1.413340 2.498280 11 C 2.854686 3.112903 6.392177 2.404640 3.867677 12 C 3.742961 2.970783 6.415185 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947910 14 C 3.923028 4.132481 6.421450 2.827298 5.063364 15 C 1.768805 4.155933 7.866538 3.052217 4.329675 16 C 5.260095 1.363207 3.601203 3.752051 3.504369 17 C 6.303253 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267836 10.020178 4.439160 5.669025 19 C 6.559977 2.344210 2.353157 4.886991 4.550733 20 C 7.441398 4.124174 2.363510 4.154148 4.704941 21 C 6.039659 3.844812 6.154965 4.231659 1.348581 22 C 1.725638 6.024472 10.191903 5.195341 5.921118 23 C 7.526503 3.603448 1.347137 5.014432 5.039112 24 C 4.000754 7.643280 11.181130 5.223400 6.599259 25 C 7.163515 5.417131 6.703069 4.055501 2.099770 26 C 4.730119 8.737564 12.488114 6.597776 7.736486 27 C 4.997737 8.066732 11.124451 4.925801 6.651782 28 C 6.107512 10.011202 13.594517 7.514157 8.740560 29 C 6.318624 9.429617 12.348549 6.092371 7.793295 30 C 6.798877 10.330671 13.539095 7.304122 8.773323 31 C 8.227313 11.721939 14.801719 8.527462 10.003815 32 H 2.781432 2.357078 6.084371 3.314283 4.139079 33 H 3.353846 3.895740 7.470157 2.605516 2.077627 34 H 3.475205 2.309144 6.371071 3.366068 2.063575 35 H 4.395668 4.985757 6.983093 2.537930 5.222318 36 H 4.792828 3.953887 5.492191 3.110952 5.218772 37 H 3.807225 4.640610 7.104799 3.857835 5.974242 38 H 5.275996 4.629494 6.440424 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339116 3.896137 40 H 6.953442 2.578651 2.616024 5.858762 5.248940 41 H 8.398246 5.207735 2.602850 4.774691 5.501416 42 H 5.941738 3.465073 6.164499 4.902964 2.137105 43 H 2.458085 6.836721 11.150900 6.243117 6.754725 44 H 8.099238 6.422299 7.213216 4.654512 3.141266 45 H 4.460954 8.715190 12.723925 7.101422 7.999140 46 H 4.925316 7.447278 10.203742 3.989903 5.989516 47 H 6.807331 10.869380 14.586895 8.555310 9.650881 48 H 7.140771 9.904138 12.468700 6.236287 8.084005 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635347 12.608815 0.000000 10 C 3.240263 3.009955 4.531471 10.396397 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404147 1.555421 13 C 4.692808 3.474082 4.457981 11.854986 1.542537 14 C 3.050494 5.429872 7.079439 10.143480 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733541 12.950512 2.585603 17 C 5.532679 3.771443 4.794573 12.265963 2.559821 18 C 1.384325 6.010959 7.768201 6.884060 4.467456 19 C 6.873645 5.288870 5.296733 14.257132 3.879799 20 C 6.870256 4.803274 5.348274 13.628009 3.857593 21 C 6.048933 2.209456 1.325951 12.216643 3.628888 22 C 2.320137 6.531672 7.994669 7.797483 4.856443 23 C 7.426521 5.450453 5.562049 14.542823 4.347263 24 C 2.461847 6.697407 8.586080 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656273 4.163058 26 C 3.755695 7.883823 9.659744 4.843554 6.864710 27 C 2.838254 6.471483 8.542992 4.846807 5.615139 28 C 4.892334 8.724884 10.565957 3.518451 7.959418 29 C 4.226365 7.468031 9.551953 3.521239 6.906417 30 C 5.089078 8.545909 10.523556 2.596356 7.985698 31 C 6.487331 9.668079 11.648450 1.163970 9.303089 32 H 3.334677 5.010472 6.143776 10.966605 2.150741 33 H 2.933026 2.742840 4.174207 9.418357 2.165306 34 H 4.045906 3.318163 3.932661 11.087490 2.198708 35 H 2.826216 5.329316 7.218627 9.362321 2.845344 36 H 4.087161 5.565235 7.048311 11.108714 2.785481 37 H 3.283413 6.432118 8.037181 10.194961 3.518417 38 H 3.789549 1.955363 4.093503 9.699045 1.947386 39 H 5.312561 3.618571 5.026587 11.573668 2.720136 40 H 7.600212 6.119318 5.845828 15.090239 4.741281 41 H 7.617605 5.381890 5.939581 14.049544 4.727916 42 H 6.399729 3.239110 2.152531 12.829262 4.032850 43 H 3.362963 7.398799 8.745731 7.767973 5.879041 44 H 7.108890 2.106050 2.152872 11.809224 5.000803 45 H 4.118726 8.312846 9.932516 5.643974 7.164546 46 H 2.455530 5.721293 7.879330 5.665598 4.826120 47 H 5.858999 9.678166 11.441975 3.498389 8.941523 48 H 4.854201 7.586973 9.732376 3.503402 7.224503 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176880 3.117255 1.397962 3.856925 4.507791 17 C 3.586203 3.662133 1.400478 3.651909 4.947126 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457999 4.424018 2.457947 4.878292 5.847114 20 C 4.761920 4.829532 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663139 6.170618 5.464747 22 C 3.934239 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214095 6.554168 24 C 4.957893 5.563966 7.076571 5.360068 3.595841 25 C 5.686741 3.495985 4.290462 6.627010 6.184583 26 C 6.194406 6.714456 8.378520 6.636035 4.748974 27 C 5.233977 5.791967 7.081825 5.410625 4.130384 28 C 7.386267 7.832950 9.479922 7.714784 5.997411 29 C 6.598499 7.055441 8.351336 6.685465 5.518910 30 C 7.568436 7.989993 9.476290 7.744370 6.327922 31 C 8.945428 9.309618 10.775921 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260676 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267716 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796263 3.771561 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167464 5.105773 3.433306 5.655369 6.482975 41 H 5.645317 5.738286 3.432396 5.414087 7.059277 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511731 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093919 7.346989 7.024443 45 H 6.384035 6.906523 8.651693 6.939520 4.881947 46 H 4.577291 5.181796 6.231822 4.653666 3.718299 47 H 8.327269 8.741134 10.466003 8.688290 6.895609 48 H 7.057958 7.474675 8.593907 7.015664 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800897 4.352642 6.837762 4.569117 5.043398 22 C 6.691861 7.346470 1.374757 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844909 1.474388 9.298041 9.216261 25 C 4.952645 4.418288 7.270851 5.637825 5.159936 26 C 9.160851 9.208748 2.518006 10.530106 10.575911 27 C 8.135046 7.619923 2.489249 9.445299 8.997579 28 C 10.354921 10.202240 3.790254 11.718130 11.583959 29 C 9.456148 8.788655 3.771493 10.750176 10.157300 30 C 10.496202 10.022490 4.287725 11.826988 11.402490 31 C 11.842533 11.241086 5.720094 13.159603 12.612420 32 H 2.750737 3.857304 4.323177 3.978581 4.823993 33 H 4.149827 4.513290 3.628374 5.486149 5.771442 34 H 2.902041 4.139859 4.791175 4.181587 5.135330 35 H 4.588928 3.870992 4.121353 5.613339 5.026837 36 H 3.402005 3.024750 5.370347 4.186847 3.872567 37 H 4.571190 4.651744 4.315642 5.534680 5.600019 38 H 4.050796 2.940725 4.957543 5.114393 4.265028 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676207 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721616 4.830636 7.109790 4.414798 5.398652 43 H 7.612515 8.387924 2.218439 8.951151 9.636122 44 H 5.844300 4.979466 7.978429 6.428705 5.631603 45 H 9.289284 9.603520 2.749891 10.658823 10.943137 46 H 7.369393 6.657690 2.675478 8.636594 8.025454 47 H 11.288145 11.233563 4.665551 12.659237 12.613421 48 H 9.790298 8.865479 4.638583 11.031544 10.203251 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116589 8.889541 0.000000 24 C 7.804309 2.546450 9.844818 0.000000 25 C 2.096058 7.722290 5.704807 7.931759 0.000000 26 C 8.866432 3.040588 11.151277 1.406466 9.065467 27 C 7.928746 3.785778 9.802047 1.406135 7.695622 28 C 9.885559 4.426587 12.256477 2.431518 9.867162 29 C 9.051172 4.970840 11.038170 2.431243 8.620555 30 C 9.976762 5.237713 12.213625 2.813532 9.671285 31 C 11.193340 6.646525 13.486266 4.245917 10.733955 32 H 4.986678 4.229907 4.847640 5.704626 6.082909 33 H 3.212807 3.871120 6.152572 4.633061 3.882066 34 H 2.658148 4.642352 5.125872 6.040115 4.151326 35 H 6.441963 4.883770 5.769505 4.927686 6.570756 36 H 6.205531 5.795621 4.359814 6.424046 6.645256 37 H 7.051431 4.633138 5.967353 5.385286 7.643518 38 H 3.709968 5.718068 5.167907 5.629197 3.182080 39 H 4.733811 7.337599 3.378697 7.476990 4.359050 40 H 5.075417 8.535147 2.164662 10.006482 6.379543 41 H 5.829381 9.484966 2.145790 9.896386 5.632463 42 H 1.080850 6.991688 5.196258 8.194220 3.154959 43 H 7.673280 1.079819 9.861363 2.953571 8.536806 44 H 3.140449 8.543304 6.307213 8.497095 1.081040 45 H 9.046868 2.744147 11.396695 2.166607 9.473540 46 H 7.308854 4.047836 8.896054 2.148702 6.968582 47 H 10.748541 5.087278 13.247579 3.414328 10.789988 48 H 9.353640 5.911642 11.188440 3.414062 8.691048 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153849 8.101090 7.535759 8.417275 33 H 5.733625 4.909808 6.823679 6.145413 7.008906 34 H 7.083194 6.476380 8.293743 7.780487 8.610065 35 H 6.262572 4.725525 7.206760 5.914062 7.064965 36 H 7.717632 6.398425 8.780448 7.641854 8.755377 37 H 6.541055 5.591885 7.645938 6.848148 7.787933 38 H 6.965582 5.254156 7.809370 6.323637 7.537075 39 H 8.870157 7.072751 9.756063 8.149020 9.442421 40 H 11.179343 10.263180 12.416463 11.595528 12.615825 41 H 11.280766 9.549400 12.217305 10.632511 11.929678 42 H 9.188323 8.482250 10.289080 9.661940 10.512515 43 H 2.932050 4.329679 4.271318 5.333235 5.317431 44 H 9.627885 8.110095 10.315987 8.910223 9.992713 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324203 3.271139 0.000000 34 H 9.969290 2.631999 1.779506 0.000000 35 H 8.310308 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559515 1.776004 37 H 9.102762 2.483430 4.864427 4.903141 1.774367 38 H 8.700180 4.050710 2.602131 3.472969 3.491865 39 H 10.592186 4.314122 4.552821 4.598601 3.559434 40 H 13.975277 4.506071 6.160857 4.660334 6.484496 41 H 13.077559 5.801478 6.627302 6.136238 5.586595 42 H 11.776161 4.948297 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722179 5.433224 5.936488 44 H 10.955841 7.016596 4.777118 5.203772 7.172628 45 H 4.590950 6.867876 5.948251 7.113260 6.724884 46 H 4.608234 5.582585 4.415905 5.965856 3.871666 47 H 2.679506 8.980836 7.715750 9.136421 8.224875 48 H 2.681522 8.061398 6.627442 8.296576 6.131057 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830394 0.000000 39 H 3.164187 4.713445 2.454638 0.000000 40 H 4.993426 6.183434 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815646 2.503486 4.302640 42 H 6.467756 7.226496 4.536984 5.388226 4.703637 43 H 6.827654 5.588286 6.718537 8.400807 9.375076 44 H 7.335236 8.394377 3.709959 4.758051 7.205002 45 H 8.026174 6.748405 7.500497 9.376268 11.218915 46 H 5.569736 4.982383 4.337254 6.054048 9.507601 47 H 9.765336 8.558203 8.841827 10.813938 13.319394 48 H 7.888256 7.263581 6.398490 8.119467 11.935408 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531269 7.666844 0.000000 44 H 5.920339 4.170250 9.359244 0.000000 45 H 11.718161 9.245989 2.271319 10.118251 0.000000 46 H 8.531367 7.927046 4.798478 7.359607 4.300288 47 H 13.268180 11.104800 4.721837 11.245019 2.456555 48 H 10.575622 10.055134 6.354241 8.860076 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564631847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2585 206. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000279 -0.000000794 -0.000000578 2 9 0.000000108 -0.000000871 -0.000000149 3 9 0.000000074 -0.000000086 -0.000000111 4 8 -0.000000112 0.000000358 0.000000189 5 7 0.000000067 -0.000000583 0.000000695 6 7 0.000000260 0.000000080 -0.000000385 7 7 -0.000000375 0.000000025 0.000001199 8 7 -0.000000260 -0.000000333 0.000001244 9 7 0.000000017 0.000001252 0.000000039 10 6 -0.000000018 -0.000000019 -0.000000030 11 6 0.000000109 -0.000000156 -0.000000504 12 6 -0.000000062 -0.000000383 0.000000373 13 6 0.000000024 -0.000000101 0.000000032 14 6 0.000000137 0.000000268 -0.000000743 15 6 -0.000000065 -0.000000299 -0.000000387 16 6 0.000000039 -0.000000439 -0.000000337 17 6 0.000000008 0.000000292 0.000000111 18 6 0.000000259 -0.000000201 -0.000000232 19 6 0.000000127 -0.000000476 -0.000000160 20 6 -0.000000018 0.000000313 0.000000002 21 6 -0.000000140 -0.000000688 0.000000958 22 6 0.000000195 -0.000000494 -0.000000641 23 6 -0.000000034 -0.000000113 -0.000000034 24 6 -0.000000042 0.000000144 -0.000000362 25 6 -0.000000366 -0.000000009 0.000001280 26 6 -0.000000104 -0.000000064 -0.000000320 27 6 0.000000017 0.000000551 0.000000027 28 6 0.000000110 0.000000238 -0.000000163 29 6 -0.000000237 0.000000844 -0.000000055 30 6 -0.000000056 0.000000704 -0.000000134 31 6 -0.000000184 0.000000946 0.000000082 32 1 0.000000183 -0.000000452 -0.000000609 33 1 -0.000000071 -0.000000402 0.000000374 34 1 0.000000056 -0.000000756 0.000000219 35 1 0.000000125 0.000000548 -0.000000687 36 1 0.000000165 0.000000309 -0.000000800 37 1 0.000000262 0.000000152 -0.000001107 38 1 -0.000000159 0.000000296 0.000000467 39 1 -0.000000087 0.000000618 0.000000104 40 1 0.000000127 -0.000000781 -0.000000270 41 1 -0.000000078 0.000000609 0.000000062 42 1 -0.000000137 -0.000001066 0.000000961 43 1 0.000000140 -0.000000791 -0.000000589 44 1 -0.000000397 0.000000148 0.000001631 45 1 0.000000150 -0.000000361 -0.000000453 46 1 -0.000000007 0.000000705 -0.000000068 47 1 0.000000086 0.000000124 -0.000000253 48 1 -0.000000114 0.000001193 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001631 RMS 0.000000469 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 0.000000045 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -1.32D-11 DEPred=-6.82D-12 R= 1.93D+00 Trust test= 1.93D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.93043551D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 -0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 -0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 -0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 -0.00001 -0.00001 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78352 D6 -0.70596 -0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 0.00000 0.00000 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3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.812389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801143 2.573670 2 9 0 -3.571810 -1.088432 1.762076 3 9 0 -7.055755 -1.114357 -1.388149 4 8 0 -0.881493 0.248942 -1.298830 5 7 0 -2.097697 2.061159 0.693429 6 7 0 1.545451 -1.031313 0.247032 7 7 0 -1.780922 2.763222 -0.430094 8 7 0 -3.429270 3.811263 0.714023 9 7 0 8.644191 1.043172 -1.642080 10 6 0 -1.567085 -0.226785 -0.158139 11 6 0 -0.895875 -1.588490 0.252276 12 6 0 -1.417775 0.807715 0.993751 13 6 0 -3.056456 -0.467854 -0.479198 14 6 0 -0.813845 -2.555117 -0.943452 15 6 0 0.473757 -1.417738 0.869466 16 6 0 -3.985249 -0.883653 0.479317 17 6 0 -3.549057 -0.283562 -1.777166 18 6 0 2.657255 -1.002419 1.071296 19 6 0 -5.327665 -1.107732 0.209039 20 6 0 -4.888878 -0.495673 -2.100926 21 6 0 -3.082339 2.703244 1.354397 22 6 0 2.414601 -1.387435 2.368538 23 6 0 -5.757330 -0.904318 -1.097022 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610170 3.797928 -0.369605 26 6 0 5.138494 -0.616824 1.258699 27 6 0 4.007938 -0.103722 -0.816654 28 6 0 6.344641 -0.202537 0.711592 29 6 0 5.210076 0.312420 -1.373791 30 6 0 6.390328 0.267278 -0.612928 31 6 0 7.633469 0.695268 -1.181395 32 1 0 -1.542248 -2.027668 1.017400 33 1 0 -0.355616 1.018411 1.134292 34 1 0 -1.835899 0.425657 1.924258 35 1 0 -0.157222 -2.147935 -1.712954 36 1 0 -1.803880 -2.721145 -1.375105 37 1 0 -0.415025 -3.519413 -0.617070 38 1 0 -1.049492 1.210158 -1.366280 39 1 0 -2.849502 0.027229 -2.543516 40 1 0 -6.008122 -1.427823 0.988357 41 1 0 -5.258935 -0.349816 -3.109121 42 1 0 -3.501925 2.336903 2.280668 43 1 0 3.102666 -1.446901 3.198622 44 1 0 -2.616098 4.564911 -1.131410 45 1 0 5.127382 -0.983379 2.279602 46 1 0 3.094384 -0.069971 -1.398043 47 1 0 7.254721 -0.241953 1.300121 48 1 0 5.242801 0.674045 -2.395815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456575 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676222 4.289000 6.323612 0.000000 5 N 5.154886 3.637986 6.244934 2.955060 0.000000 6 N 2.575969 5.337132 8.755653 3.149412 4.799498 7 N 6.022556 4.779972 6.616446 2.808074 1.362184 8 N 7.241514 5.012559 6.467786 4.820050 2.199176 9 N 9.388878 12.859343 15.849534 9.564898 11.039885 10 C 3.913956 2.906645 5.694401 1.413339 2.498280 11 C 2.854687 3.112906 6.392176 2.404639 3.867677 12 C 3.742960 2.970785 6.415187 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155936 7.866537 3.052217 4.329675 16 C 5.260097 1.363208 3.601203 3.752050 3.504371 17 C 6.303253 3.629678 3.624705 2.761931 3.702432 18 C 2.554503 6.267840 10.020178 4.439159 5.669026 19 C 6.559980 2.344210 2.353157 4.886991 4.550736 20 C 7.441398 4.124174 2.363510 4.154147 4.704944 21 C 6.039658 3.844814 6.154971 4.231659 1.348581 22 C 1.725638 6.024476 10.191904 5.195339 5.921117 23 C 7.526504 3.603447 1.347137 5.014431 5.039115 24 C 4.000753 7.643283 11.181129 5.223399 6.599260 25 C 7.163514 5.417133 6.703074 4.055501 2.099770 26 C 4.730118 8.737574 12.488116 6.597783 7.736510 27 C 4.997735 8.066727 11.124446 4.925789 6.651755 28 C 6.107512 10.011210 13.594519 7.514163 8.740579 29 C 6.318622 9.429612 12.348543 6.092361 7.793269 30 C 6.798876 10.330672 13.539093 7.304121 8.773320 31 C 8.227312 11.721941 14.801716 8.527460 10.003810 32 H 2.781434 2.357080 6.084371 3.314283 4.139080 33 H 3.353844 3.895742 7.470159 2.605516 2.077626 34 H 3.475204 2.309147 6.371074 3.366068 2.063576 35 H 4.395669 4.985759 6.983089 2.537929 5.222317 36 H 4.792829 3.953888 5.492188 3.110953 5.218773 37 H 3.807226 4.640613 7.104798 3.857834 5.974243 38 H 5.275995 4.629494 6.440422 0.978115 2.462790 39 H 6.519094 4.506057 4.508953 2.339115 3.896138 40 H 6.953445 2.578651 2.616023 5.858762 5.248942 41 H 8.398246 5.207735 2.602850 4.774690 5.501419 42 H 5.941738 3.465075 6.164505 4.902964 2.137105 43 H 2.458085 6.836724 11.150900 6.243115 6.754721 44 H 8.099237 6.422300 7.213220 4.654512 3.141266 45 H 4.460954 8.715206 12.723929 7.101434 7.999183 46 H 4.925314 7.447265 10.203733 3.989880 5.989464 47 H 6.807331 10.869393 14.586898 8.555320 9.650913 48 H 7.140769 9.904128 12.468691 6.236270 8.083961 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958195 2.263724 0.000000 9 N 7.633109 10.635340 12.608807 0.000000 10 C 3.240264 3.009955 4.531472 10.396396 0.000000 11 C 2.504106 4.492921 5.982360 10.076066 1.572642 12 C 3.566556 2.446062 3.625695 10.404144 1.555421 13 C 4.692808 3.474083 4.457983 11.854984 1.542537 14 C 3.050493 5.429872 7.079440 10.143481 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537545 4.357268 4.733544 12.950512 2.585603 17 C 5.532677 3.771445 4.794577 12.265960 2.559821 18 C 1.384324 6.010960 7.768202 6.884059 4.467457 19 C 6.873645 5.288872 5.296738 14.257131 3.879800 20 C 6.870255 4.803276 5.348279 13.628005 3.857593 21 C 6.048934 2.209455 1.325951 12.216637 3.628888 22 C 2.320136 6.531670 7.994668 7.797481 4.856442 23 C 7.426521 5.450456 5.562055 14.542820 4.347264 24 C 2.461847 6.697408 8.586080 5.409885 5.568065 25 C 6.400859 1.327376 1.358438 11.656265 4.163059 26 C 3.755693 7.883847 9.659773 4.843555 6.864718 27 C 2.838256 6.471452 8.542959 4.846807 5.615129 28 C 4.892332 8.724904 10.565981 3.518451 7.959425 29 C 4.226366 7.468002 9.551920 3.521239 6.906408 30 C 5.089077 8.545905 10.523552 2.596356 7.985697 31 C 6.487330 9.668074 11.648444 1.163970 9.303088 32 H 3.334677 5.010472 6.143778 10.966606 2.150741 33 H 2.933028 2.742840 4.174207 9.418354 2.165306 34 H 4.045908 3.318163 3.932662 11.087487 2.198709 35 H 2.826214 5.329315 7.218626 9.362322 2.845344 36 H 4.087160 5.565236 7.048313 11.108715 2.785482 37 H 3.283410 6.432118 8.037182 10.194961 3.518417 38 H 3.789551 1.955362 4.093502 9.699044 1.947386 39 H 5.312559 3.618573 5.026590 11.573664 2.720136 40 H 7.600213 6.119320 5.845832 15.090239 4.741282 41 H 7.617603 5.381893 5.939587 14.049539 4.727915 42 H 6.399731 3.239110 2.152532 12.829257 4.032850 43 H 3.362962 7.398794 8.745726 7.767971 5.879040 44 H 7.108890 2.106050 2.152872 11.809215 5.000804 45 H 4.118722 8.312890 9.932569 5.643975 7.164559 46 H 2.455534 5.721234 7.879268 5.665598 4.826101 47 H 5.858997 9.678200 11.442016 3.498389 8.941533 48 H 4.854203 7.586923 9.732320 3.503402 7.224489 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117257 1.397962 3.856925 4.507793 17 C 3.586202 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457999 4.424019 2.457947 4.878292 5.847115 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941080 2.548307 3.663141 6.170619 5.464747 22 C 3.934240 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112154 2.804804 5.214093 6.554167 24 C 4.957893 5.563967 7.076571 5.360066 3.595841 25 C 5.686742 3.495986 4.290464 6.627010 6.184583 26 C 6.194403 6.714475 8.378525 6.636022 4.748972 27 C 5.233978 5.791947 7.081817 5.410638 4.130384 28 C 7.386265 7.832965 9.479927 7.714773 5.997410 29 C 6.598500 7.055423 8.351328 6.685476 5.518911 30 C 7.568435 7.989992 9.476288 7.744370 6.327921 31 C 8.945428 9.309615 10.775920 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656859 4.977994 40 H 5.167465 5.105775 3.433306 5.655369 6.482977 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129774 2.887603 3.960046 6.446129 5.647554 43 H 4.968837 5.511728 7.240144 5.807235 3.512404 44 H 6.537438 4.479823 5.093920 7.346989 7.024443 45 H 6.384030 6.906556 8.651702 6.939496 4.881944 46 H 4.577294 5.181756 6.231807 4.653693 3.718301 47 H 8.327266 8.741159 10.466011 8.688274 6.895608 48 H 7.057960 7.474644 8.593895 7.015683 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866498 0.000000 19 C 1.387567 2.790647 8.032031 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800900 4.352645 6.837764 4.569122 5.043402 22 C 6.691863 7.346469 1.374756 8.042658 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941563 7.844907 1.474387 9.298041 9.216259 25 C 4.952647 4.418291 7.270852 5.637828 5.159941 26 C 9.160858 9.208750 2.518005 10.530112 10.575913 27 C 8.135040 7.619915 2.489249 9.445293 8.997572 28 C 10.354927 10.202242 3.790253 11.718134 11.583960 29 C 9.456142 8.788647 3.771492 10.750171 10.157293 30 C 10.496202 10.022487 4.287724 11.826988 11.402487 31 C 11.842533 11.241083 5.720094 13.159602 12.612417 32 H 2.750738 3.857303 4.323177 3.978581 4.823992 33 H 4.149829 4.513290 3.628376 5.486151 5.771442 34 H 2.902043 4.139860 4.791176 4.181590 5.135332 35 H 4.588927 3.870989 4.121352 5.613337 5.026833 36 H 3.402004 3.024749 5.370346 4.186846 3.872564 37 H 4.571192 4.651743 4.315639 5.534680 5.600017 38 H 4.050795 2.940723 4.957544 5.114392 4.265025 39 H 3.355168 1.083173 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415447 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721619 4.830639 7.109792 4.414803 5.398656 43 H 7.612517 8.387922 2.218439 8.951152 9.636120 44 H 5.844302 4.979469 7.978430 6.428708 5.631607 45 H 9.289296 9.603525 2.749890 10.658832 10.943141 46 H 7.369380 6.657677 2.675478 8.636583 8.025443 47 H 11.288154 11.233568 4.665551 12.659244 12.613424 48 H 9.790287 8.865467 4.638582 11.031534 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116594 8.889542 0.000000 24 C 7.804310 2.546449 9.844817 0.000000 25 C 2.096058 7.722288 5.704811 7.931759 0.000000 26 C 8.866459 3.040589 11.151280 1.406465 9.065495 27 C 7.928716 3.785775 9.802041 1.406135 7.695588 28 C 9.885581 4.426587 12.256479 2.431518 9.867185 29 C 9.051143 4.970837 11.038163 2.431243 8.620522 30 C 9.976759 5.237712 12.213623 2.813532 9.671280 31 C 11.193335 6.646523 13.486263 4.245917 10.733948 32 H 4.986679 4.229908 4.847640 5.704626 6.082911 33 H 3.212807 3.871119 6.152574 4.633062 3.882066 34 H 2.658149 4.642352 5.125875 6.040116 4.151326 35 H 6.441963 4.883771 5.769503 4.927684 6.570755 36 H 6.205533 5.795621 4.359812 6.424045 6.645257 37 H 7.051433 4.633138 5.967352 5.385283 7.643519 38 H 3.709967 5.718068 5.167905 5.629198 3.182079 39 H 4.733814 7.337597 3.378697 7.476987 4.359052 40 H 5.075422 8.535150 2.164661 10.006484 6.379546 41 H 5.829386 9.484965 2.145790 9.896383 5.632467 42 H 1.080850 6.991687 5.196264 8.194222 3.154959 43 H 7.673276 1.079819 9.861363 2.953570 8.536801 44 H 3.140449 8.543302 6.307217 8.497095 1.081039 45 H 9.046917 2.744149 11.396701 2.166607 9.473590 46 H 7.308799 4.047833 8.896043 2.148702 6.968519 47 H 10.748578 5.087279 13.247584 3.414329 10.790027 48 H 9.353593 5.911640 11.188431 3.414062 8.690991 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733647 4.909783 6.823696 6.145391 7.008904 34 H 7.083211 6.476362 8.293758 7.780470 8.610064 35 H 6.262558 4.725539 7.206749 5.914074 7.064965 36 H 7.717619 6.398437 8.780438 7.641865 8.755377 37 H 6.541033 5.591903 7.645921 6.848164 7.787932 38 H 6.965597 5.254138 7.809383 6.323621 7.537074 39 H 8.870159 7.072742 9.756064 8.149011 9.442417 40 H 11.179349 10.263175 12.416468 11.595523 12.615825 41 H 11.280766 9.549393 12.217304 10.632503 11.929674 42 H 9.188349 8.482222 10.289102 9.661913 10.512512 43 H 2.932051 4.329675 4.271319 5.333231 5.317428 44 H 9.627912 8.110060 10.316011 8.910187 9.992707 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271140 0.000000 34 H 9.969288 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102762 2.483431 4.864426 4.903143 1.774367 38 H 8.700179 4.050710 2.602132 3.472969 3.491864 39 H 10.592183 4.314121 4.552821 4.598602 3.559430 40 H 13.975276 4.506072 6.160859 4.660338 6.484495 41 H 13.077554 5.801476 6.627303 6.136240 5.586590 42 H 11.776156 4.948298 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722175 5.433222 5.936489 44 H 10.955833 7.016597 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948291 7.113292 6.724860 46 H 4.608234 5.582589 4.415857 5.965821 3.871698 47 H 2.679506 8.980833 7.715779 9.136444 8.224858 48 H 2.681522 8.061401 6.627407 8.296549 6.131079 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713443 2.454636 0.000000 40 H 4.993425 6.183436 6.090260 4.956631 0.000000 41 H 4.535132 6.302391 4.815643 2.503486 4.302640 42 H 6.467757 7.226498 4.536982 5.388228 4.703642 43 H 6.827655 5.588288 6.718535 8.400804 9.375078 44 H 7.335237 8.394377 3.709958 4.758054 7.205005 45 H 8.026151 6.748367 7.500522 9.376272 11.218926 46 H 5.569761 4.982422 4.337217 6.054034 9.507591 47 H 9.765320 8.558176 8.841848 10.813941 13.319403 48 H 7.888275 7.263610 6.398462 8.119455 11.935399 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531268 7.666840 0.000000 44 H 5.920344 4.170250 9.359238 0.000000 45 H 11.718162 9.246038 2.271327 10.118301 0.000000 46 H 8.531356 7.926995 4.798472 7.359540 4.300287 47 H 13.268181 11.104837 4.721839 11.245059 2.456556 48 H 10.575612 10.055090 6.354236 8.860015 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694286 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564579198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 886. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2427 667. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000158 -0.000000756 -0.000000583 2 9 0.000000149 -0.000000829 -0.000000295 3 9 -0.000000027 -0.000000101 -0.000000136 4 8 -0.000000020 0.000000364 0.000000084 5 7 -0.000000370 -0.000000166 0.000000833 6 7 -0.000000072 0.000000010 -0.000000334 7 7 -0.000000096 -0.000000044 0.000000789 8 7 -0.000000320 -0.000000658 0.000001525 9 7 -0.000000278 0.000001154 0.000000180 10 6 0.000000003 -0.000000123 0.000000053 11 6 0.000000120 -0.000000140 -0.000000426 12 6 -0.000000020 -0.000000480 0.000000301 13 6 -0.000000021 -0.000000064 -0.000000113 14 6 0.000000177 0.000000217 -0.000000820 15 6 0.000000297 -0.000000218 -0.000000478 16 6 0.000000146 -0.000000481 0.000000053 17 6 -0.000000060 0.000000316 0.000000018 18 6 -0.000000045 -0.000000098 -0.000000468 19 6 0.000000047 -0.000000486 -0.000000161 20 6 -0.000000035 0.000000309 0.000000019 21 6 -0.000000180 -0.000000706 0.000001050 22 6 0.000000144 -0.000000686 -0.000000362 23 6 0.000000104 -0.000000057 -0.000000146 24 6 0.000000139 0.000000134 -0.000000192 25 6 -0.000000235 -0.000000160 0.000001408 26 6 0.000000261 0.000000028 -0.000000328 27 6 -0.000000058 0.000000603 -0.000000275 28 6 -0.000000055 0.000000269 -0.000000287 29 6 0.000000092 0.000000853 0.000000017 30 6 -0.000000031 0.000000684 -0.000000023 31 6 -0.000000032 0.000000988 -0.000000013 32 1 0.000000182 -0.000000452 -0.000000558 33 1 -0.000000038 -0.000000395 0.000000375 34 1 -0.000000019 -0.000000781 0.000000228 35 1 0.000000091 0.000000547 -0.000000644 36 1 0.000000160 0.000000309 -0.000000804 37 1 0.000000230 0.000000179 -0.000001101 38 1 -0.000000115 0.000000429 0.000000443 39 1 -0.000000090 0.000000599 0.000000149 40 1 0.000000133 -0.000000793 -0.000000236 41 1 -0.000000075 0.000000608 0.000000084 42 1 -0.000000105 -0.000000955 0.000000836 43 1 0.000000248 -0.000000821 -0.000000496 44 1 -0.000000392 0.000000189 0.000001569 45 1 0.000000123 -0.000000341 -0.000000434 46 1 -0.000000080 0.000000684 -0.000000099 47 1 0.000000014 0.000000139 -0.000000277 48 1 -0.000000150 0.000001178 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001569 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000044 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -7.73D-12 DEPred=-7.81D-12 R= 9.90D-01 Trust test= 9.90D-01 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.71519678D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 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 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.506676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801153 2.573663 2 9 0 -3.571806 -1.088437 1.762073 3 9 0 -7.055757 -1.114349 -1.388146 4 8 0 -0.881493 0.248946 -1.298831 5 7 0 -2.097698 2.061157 0.693435 6 7 0 1.545451 -1.031312 0.247029 7 7 0 -1.780923 2.763223 -0.430087 8 7 0 -3.429273 3.811259 0.714035 9 7 0 8.644194 1.043167 -1.642080 10 6 0 -1.567085 -0.226784 -0.158141 11 6 0 -0.895875 -1.588490 0.252270 12 6 0 -1.417775 0.807712 0.993752 13 6 0 -3.056456 -0.467852 -0.479200 14 6 0 -0.813845 -2.555114 -0.943461 15 6 0 0.473757 -1.417740 0.869461 16 6 0 -3.985248 -0.883654 0.479316 17 6 0 -3.549059 -0.283555 -1.777165 18 6 0 2.657254 -1.002421 1.071294 19 6 0 -5.327664 -1.107731 0.209039 20 6 0 -4.888880 -0.495664 -2.100924 21 6 0 -3.082340 2.703238 1.354405 22 6 0 2.414600 -1.387445 2.368534 23 6 0 -5.757331 -0.904312 -1.097020 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610172 3.797928 -0.369594 26 6 0 5.138487 -0.616787 1.258712 27 6 0 4.007946 -0.103757 -0.816667 28 6 0 6.344635 -0.202502 0.711605 29 6 0 5.210085 0.312384 -1.373804 30 6 0 6.390330 0.267276 -0.612928 31 6 0 7.633472 0.695264 -1.181394 32 1 0 -1.542248 -2.027670 1.017393 33 1 0 -0.355615 1.018408 1.134294 34 1 0 -1.835898 0.425651 1.924258 35 1 0 -0.157222 -2.147930 -1.712962 36 1 0 -1.803880 -2.721139 -1.375115 37 1 0 -0.415027 -3.519411 -0.617081 38 1 0 -1.049491 1.210163 -1.366277 39 1 0 -2.849505 0.027239 -2.543516 40 1 0 -6.008120 -1.427824 0.988358 41 1 0 -5.258940 -0.349803 -3.109118 42 1 0 -3.501925 2.336894 2.280675 43 1 0 3.102666 -1.446918 3.198617 44 1 0 -2.616102 4.564914 -1.131396 45 1 0 5.127369 -0.983310 2.279626 46 1 0 3.094397 -0.070032 -1.398066 47 1 0 7.254709 -0.241889 1.300145 48 1 0 5.242816 0.673980 -2.395838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456570 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676224 4.288999 6.323613 0.000000 5 N 5.154887 3.637984 6.244931 2.955061 0.000000 6 N 2.575969 5.337128 8.755653 3.149413 4.799497 7 N 6.022558 4.779970 6.616443 2.808075 1.362184 8 N 7.241514 5.012557 6.467779 4.820050 2.199176 9 N 9.388879 12.859341 15.849537 9.564901 11.039890 10 C 3.913956 2.906643 5.694401 1.413340 2.498280 11 C 2.854686 3.112903 6.392176 2.404640 3.867677 12 C 3.742961 2.970783 6.415185 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947910 14 C 3.923028 4.132481 6.421449 2.827298 5.063364 15 C 1.768805 4.155933 7.866537 3.052218 4.329675 16 C 5.260095 1.363207 3.601203 3.752051 3.504368 17 C 6.303253 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267836 10.020178 4.439160 5.669026 19 C 6.559977 2.344210 2.353157 4.886991 4.550733 20 C 7.441397 4.124174 2.363510 4.154149 4.704941 21 C 6.039658 3.844812 6.154966 4.231659 1.348581 22 C 1.725638 6.024472 10.191903 5.195341 5.921118 23 C 7.526502 3.603448 1.347137 5.014432 5.039112 24 C 4.000754 7.643280 11.181130 5.223401 6.599259 25 C 7.163515 5.417131 6.703069 4.055501 2.099770 26 C 4.730119 8.737565 12.488115 6.597778 7.736491 27 C 4.997736 8.066730 11.124451 4.925799 6.651778 28 C 6.107512 10.011202 13.594518 7.514159 8.740564 29 C 6.318624 9.429615 12.348549 6.092370 7.793290 30 C 6.798877 10.330670 13.539095 7.304123 8.773323 31 C 8.227313 11.721939 14.801719 8.527463 10.003815 32 H 2.781433 2.357077 6.084370 3.314283 4.139079 33 H 3.353846 3.895740 7.470157 2.605516 2.077627 34 H 3.475204 2.309144 6.371071 3.366068 2.063575 35 H 4.395668 4.985757 6.983093 2.537930 5.222318 36 H 4.792828 3.953888 5.492191 3.110952 5.218772 37 H 3.807225 4.640610 7.104798 3.857835 5.974242 38 H 5.275996 4.629494 6.440424 0.978115 2.462792 39 H 6.519095 4.506057 4.508953 2.339116 3.896137 40 H 6.953441 2.578651 2.616024 5.858762 5.248939 41 H 8.398246 5.207735 2.602850 4.774692 5.501417 42 H 5.941738 3.465073 6.164499 4.902964 2.137105 43 H 2.458085 6.836720 11.150899 6.243118 6.754725 44 H 8.099238 6.422298 7.213215 4.654512 3.141266 45 H 4.460954 8.715192 12.723926 7.101425 7.999148 46 H 4.925316 7.447275 10.203741 3.989899 5.989507 47 H 6.807331 10.869381 14.586895 8.555313 9.650887 48 H 7.140771 9.904136 12.468699 6.236284 8.083997 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635347 12.608815 0.000000 10 C 3.240263 3.009955 4.531471 10.396397 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404147 1.555421 13 C 4.692808 3.474082 4.457981 11.854986 1.542537 14 C 3.050494 5.429872 7.079439 10.143481 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357267 4.733541 12.950512 2.585602 17 C 5.532679 3.771443 4.794573 12.265964 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467456 19 C 6.873644 5.288870 5.296733 14.257132 3.879799 20 C 6.870256 4.803274 5.348274 13.628010 3.857593 21 C 6.048933 2.209456 1.325951 12.216643 3.628888 22 C 2.320137 6.531672 7.994669 7.797483 4.856443 23 C 7.426521 5.450453 5.562049 14.542823 4.347263 24 C 2.461847 6.697408 8.586080 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656273 4.163058 26 C 3.755695 7.883828 9.659750 4.843554 6.864712 27 C 2.838255 6.471478 8.542987 4.846807 5.615137 28 C 4.892333 8.724889 10.565962 3.518451 7.959420 29 C 4.226365 7.468026 9.551948 3.521239 6.906415 30 C 5.089077 8.545909 10.523556 2.596356 7.985698 31 C 6.487331 9.668079 11.648450 1.163970 9.303089 32 H 3.334677 5.010471 6.143776 10.966605 2.150741 33 H 2.933026 2.742840 4.174207 9.418356 2.165306 34 H 4.045906 3.318163 3.932661 11.087489 2.198709 35 H 2.826216 5.329316 7.218627 9.362321 2.845344 36 H 4.087161 5.565235 7.048311 11.108714 2.785481 37 H 3.283413 6.432118 8.037181 10.194961 3.518417 38 H 3.789549 1.955363 4.093503 9.699045 1.947386 39 H 5.312561 3.618571 5.026587 11.573669 2.720136 40 H 7.600212 6.119318 5.845827 15.090239 4.741281 41 H 7.617605 5.381890 5.939581 14.049544 4.727916 42 H 6.399729 3.239110 2.152531 12.829262 4.032850 43 H 3.362963 7.398799 8.745730 7.767973 5.879041 44 H 7.108890 2.106050 2.152872 11.809224 5.000803 45 H 4.118725 8.312855 9.932527 5.643974 7.164549 46 H 2.455531 5.721282 7.879319 5.665598 4.826117 47 H 5.858999 9.678174 11.441984 3.498389 8.941525 48 H 4.854202 7.586965 9.732366 3.503402 7.224501 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176880 3.117255 1.397962 3.856925 4.507791 17 C 3.586202 3.662133 1.400478 3.651909 4.947126 18 C 3.693103 4.459648 5.944433 4.303327 2.231790 19 C 4.457998 4.424017 2.457947 4.878292 5.847114 20 C 4.761920 4.829532 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663139 6.170618 5.464746 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554167 24 C 4.957893 5.563966 7.076571 5.360067 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194405 6.714460 8.378521 6.636033 4.748974 27 C 5.233977 5.791963 7.081824 5.410628 4.130384 28 C 7.386267 7.832953 9.479923 7.714782 5.997410 29 C 6.598499 7.055438 8.351335 6.685467 5.518910 30 C 7.568436 7.989993 9.476290 7.744370 6.327922 31 C 8.945428 9.309617 10.775921 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260676 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267716 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796263 3.771562 39 H 3.774078 3.895029 2.132920 3.656861 4.977995 40 H 5.167464 5.105773 3.433306 5.655369 6.482975 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511731 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093918 7.346989 7.024443 45 H 6.384034 6.906529 8.651695 6.939516 4.881947 46 H 4.577291 5.181788 6.231820 4.653671 3.718300 47 H 8.327268 8.741139 10.466005 8.688287 6.895609 48 H 7.057958 7.474669 8.593905 7.015667 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800897 4.352642 6.837763 4.569117 5.043398 22 C 6.691861 7.346470 1.374757 8.042656 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941561 7.844909 1.474388 9.298040 9.216261 25 C 4.952644 4.418288 7.270852 5.637825 5.159936 26 C 9.160852 9.208749 2.518006 10.530107 10.575912 27 C 8.135045 7.619922 2.489249 9.445298 8.997579 28 C 10.354921 10.202241 3.790254 11.718130 11.583960 29 C 9.456146 8.788655 3.771493 10.750176 10.157300 30 C 10.496201 10.022491 4.287725 11.826988 11.402491 31 C 11.842533 11.241087 5.720094 13.159603 12.612420 32 H 2.750736 3.857303 4.323177 3.978580 4.823992 33 H 4.149827 4.513290 3.628375 5.486149 5.771442 34 H 2.902041 4.139859 4.791174 4.181587 5.135330 35 H 4.588928 3.870992 4.121353 5.613339 5.026837 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571190 4.651744 4.315642 5.534680 5.600018 38 H 4.050796 2.940725 4.957543 5.114393 4.265028 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721616 4.830636 7.109790 4.414798 5.398652 43 H 7.612515 8.387924 2.218439 8.951150 9.636121 44 H 5.844300 4.979466 7.978430 6.428704 5.631603 45 H 9.289286 9.603521 2.749891 10.658824 10.943138 46 H 7.369391 6.657689 2.675478 8.636592 8.025453 47 H 11.288146 11.233565 4.665551 12.659238 12.613422 48 H 9.790296 8.865478 4.638583 11.031542 10.203250 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116589 8.889541 0.000000 24 C 7.804309 2.546450 9.844818 0.000000 25 C 2.096058 7.722290 5.704807 7.931759 0.000000 26 C 8.866438 3.040588 11.151278 1.406466 9.065473 27 C 7.928741 3.785777 9.802047 1.406135 7.695616 28 C 9.885564 4.426587 12.256478 2.431518 9.867168 29 C 9.051167 4.970839 11.038169 2.431243 8.620550 30 C 9.976762 5.237713 12.213625 2.813532 9.671285 31 C 11.193340 6.646524 13.486266 4.245917 10.733955 32 H 4.986678 4.229907 4.847639 5.704626 6.082909 33 H 3.212807 3.871120 6.152572 4.633061 3.882066 34 H 2.658148 4.642352 5.125872 6.040115 4.151326 35 H 6.441963 4.883770 5.769506 4.927685 6.570756 36 H 6.205531 5.795621 4.359814 6.424046 6.645255 37 H 7.051431 4.633138 5.967353 5.385286 7.643518 38 H 3.709968 5.718068 5.167907 5.629197 3.182080 39 H 4.733812 7.337599 3.378697 7.476991 4.359050 40 H 5.075417 8.535147 2.164662 10.006482 6.379542 41 H 5.829382 9.484966 2.145790 9.896386 5.632463 42 H 1.080850 6.991687 5.196258 8.194221 3.154959 43 H 7.673279 1.079819 9.861362 2.953571 8.536806 44 H 3.140449 8.543304 6.307213 8.497096 1.081040 45 H 9.046878 2.744147 11.396696 2.166607 9.473550 46 H 7.308844 4.047836 8.896052 2.148702 6.968571 47 H 10.748548 5.087279 13.247580 3.414328 10.789997 48 H 9.353632 5.911642 11.188439 3.414062 8.691038 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535760 8.417275 33 H 5.733629 4.909803 6.823682 6.145409 7.008906 34 H 7.083197 6.476377 8.293746 7.780483 8.610065 35 H 6.262569 4.725528 7.206758 5.914064 7.064965 36 H 7.717629 6.398427 8.780446 7.641856 8.755377 37 H 6.541051 5.591889 7.645935 6.848151 7.787933 38 H 6.965585 5.254153 7.809373 6.323635 7.537075 39 H 8.870159 7.072750 9.756065 8.149020 9.442422 40 H 11.179343 10.263179 12.416463 11.595527 12.615825 41 H 11.280767 9.549400 12.217306 10.632511 11.929679 42 H 9.188328 8.482245 10.289085 9.661935 10.512515 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627891 8.110090 10.315993 8.910218 9.992713 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324202 3.271140 0.000000 34 H 9.969289 2.631999 1.779506 0.000000 35 H 8.310308 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559515 1.776004 37 H 9.102762 2.483430 4.864427 4.903141 1.774367 38 H 8.700180 4.050710 2.602131 3.472969 3.491865 39 H 10.592187 4.314122 4.552821 4.598601 3.559434 40 H 13.975276 4.506071 6.160857 4.660334 6.484496 41 H 13.077559 5.801477 6.627302 6.136238 5.586595 42 H 11.776160 4.948297 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722179 5.433224 5.936488 44 H 10.955841 7.016596 4.777118 5.203772 7.172628 45 H 4.590950 6.867875 5.948259 7.113266 6.724879 46 H 4.608234 5.582586 4.415896 5.965849 3.871672 47 H 2.679506 8.980835 7.715756 9.136425 8.224872 48 H 2.681522 8.061399 6.627435 8.296571 6.131061 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713445 2.454638 0.000000 40 H 4.993426 6.183434 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815646 2.503486 4.302640 42 H 6.467756 7.226496 4.536984 5.388226 4.703637 43 H 6.827654 5.588286 6.718537 8.400807 9.375075 44 H 7.335235 8.394377 3.709959 4.758051 7.205002 45 H 8.026169 6.748398 7.500502 9.376269 11.218916 46 H 5.569741 4.982391 4.337248 6.054047 9.507599 47 H 9.765333 8.558198 8.841832 10.813939 13.319395 48 H 7.888259 7.263587 6.398485 8.119467 11.935406 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920339 4.170250 9.359244 0.000000 45 H 11.718161 9.245998 2.271321 10.118262 0.000000 46 H 8.531366 7.927036 4.798477 7.359595 4.300288 47 H 13.268182 11.104807 4.721838 11.245028 2.456555 48 H 10.575622 10.055126 6.354240 8.860066 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565015161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2628 2195. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2507. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2301 2165. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000256 -0.000000822 -0.000000586 2 9 0.000000102 -0.000000875 -0.000000131 3 9 0.000000097 -0.000000081 -0.000000106 4 8 -0.000000117 0.000000339 0.000000188 5 7 0.000000070 -0.000000593 0.000000707 6 7 0.000000205 0.000000047 -0.000000363 7 7 -0.000000376 0.000000047 0.000001180 8 7 -0.000000247 -0.000000337 0.000001234 9 7 -0.000000010 0.000001243 0.000000052 10 6 0.000000012 -0.000000023 -0.000000026 11 6 0.000000127 -0.000000159 -0.000000486 12 6 -0.000000052 -0.000000386 0.000000367 13 6 0.000000053 -0.000000092 0.000000024 14 6 0.000000153 0.000000265 -0.000000743 15 6 -0.000000027 -0.000000260 -0.000000421 16 6 0.000000002 -0.000000449 -0.000000317 17 6 -0.000000018 0.000000298 0.000000075 18 6 0.000000245 -0.000000187 -0.000000286 19 6 0.000000111 -0.000000473 -0.000000179 20 6 -0.000000036 0.000000305 0.000000017 21 6 -0.000000156 -0.000000675 0.000000958 22 6 0.000000188 -0.000000492 -0.000000611 23 6 -0.000000029 -0.000000112 -0.000000040 24 6 -0.000000030 0.000000139 -0.000000353 25 6 -0.000000374 -0.000000003 0.000001292 26 6 -0.000000080 -0.000000053 -0.000000323 27 6 0.000000008 0.000000551 0.000000007 28 6 0.000000103 0.000000244 -0.000000178 29 6 -0.000000214 0.000000843 -0.000000047 30 6 -0.000000054 0.000000701 -0.000000123 31 6 -0.000000166 0.000000953 0.000000073 32 1 0.000000186 -0.000000452 -0.000000609 33 1 -0.000000067 -0.000000402 0.000000375 34 1 0.000000053 -0.000000760 0.000000221 35 1 0.000000120 0.000000546 -0.000000682 36 1 0.000000162 0.000000309 -0.000000801 37 1 0.000000258 0.000000158 -0.000001109 38 1 -0.000000168 0.000000300 0.000000476 39 1 -0.000000077 0.000000622 0.000000105 40 1 0.000000133 -0.000000780 -0.000000272 41 1 -0.000000074 0.000000609 0.000000069 42 1 -0.000000137 -0.000001067 0.000000963 43 1 0.000000163 -0.000000792 -0.000000565 44 1 -0.000000396 0.000000146 0.000001631 45 1 0.000000148 -0.000000360 -0.000000446 46 1 -0.000000011 0.000000703 -0.000000068 47 1 0.000000082 0.000000126 -0.000000255 48 1 -0.000000117 0.000001192 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001631 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000042 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 4.37D-11 DEPred=-5.51D-12 R=-7.93D+00 Trust test=-7.93D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.73026042D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 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0.00000 3.13250 D84 -0.00825 0.00000 0.00000 0.00000 0.00000 -0.00825 D85 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D86 -3.13631 0.00000 0.00000 0.00001 0.00001 -3.13630 D87 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D88 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05555 0.00000 0.00000 0.00003 0.00003 -3.05552 D90 0.08702 0.00000 0.00000 0.00003 0.00003 0.08705 D91 0.09065 0.00000 0.00000 0.00004 0.00004 0.09069 D92 -3.04996 0.00000 0.00000 0.00004 0.00004 -3.04993 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13845 D101 -3.13662 0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 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=-5.536162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801144 2.573670 2 9 0 -3.571811 -1.088432 1.762076 3 9 0 -7.055755 -1.114356 -1.388150 4 8 0 -0.881493 0.248941 -1.298830 5 7 0 -2.097697 2.061159 0.693429 6 7 0 1.545451 -1.031313 0.247032 7 7 0 -1.780921 2.763222 -0.430094 8 7 0 -3.429270 3.811264 0.714023 9 7 0 8.644191 1.043173 -1.642081 10 6 0 -1.567085 -0.226786 -0.158139 11 6 0 -0.895875 -1.588490 0.252276 12 6 0 -1.417775 0.807715 0.993751 13 6 0 -3.056456 -0.467854 -0.479198 14 6 0 -0.813845 -2.555117 -0.943452 15 6 0 0.473757 -1.417738 0.869466 16 6 0 -3.985249 -0.883653 0.479317 17 6 0 -3.549057 -0.283562 -1.777166 18 6 0 2.657255 -1.002420 1.071296 19 6 0 -5.327665 -1.107732 0.209038 20 6 0 -4.888877 -0.495673 -2.100926 21 6 0 -3.082339 2.703244 1.354396 22 6 0 2.414601 -1.387436 2.368538 23 6 0 -5.757330 -0.904318 -1.097022 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610169 3.797928 -0.369605 26 6 0 5.138494 -0.616823 1.258699 27 6 0 4.007938 -0.103722 -0.816654 28 6 0 6.344641 -0.202537 0.711592 29 6 0 5.210076 0.312421 -1.373791 30 6 0 6.390328 0.267279 -0.612928 31 6 0 7.633469 0.695269 -1.181395 32 1 0 -1.542248 -2.027668 1.017401 33 1 0 -0.355616 1.018410 1.134292 34 1 0 -1.835899 0.425657 1.924258 35 1 0 -0.157222 -2.147936 -1.712954 36 1 0 -1.803880 -2.721145 -1.375105 37 1 0 -0.415026 -3.519414 -0.617069 38 1 0 -1.049492 1.210157 -1.366280 39 1 0 -2.849501 0.027229 -2.543516 40 1 0 -6.008123 -1.427822 0.988357 41 1 0 -5.258935 -0.349816 -3.109122 42 1 0 -3.501925 2.336903 2.280667 43 1 0 3.102666 -1.446902 3.198622 44 1 0 -2.616097 4.564911 -1.131410 45 1 0 5.127382 -0.983379 2.279602 46 1 0 3.094383 -0.069970 -1.398043 47 1 0 7.254721 -0.241952 1.300121 48 1 0 5.242801 0.674046 -2.395815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456576 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676222 4.289000 6.323612 0.000000 5 N 5.154887 3.637986 6.244934 2.955060 0.000000 6 N 2.575969 5.337133 8.755653 3.149412 4.799497 7 N 6.022557 4.779972 6.616446 2.808074 1.362184 8 N 7.241515 5.012559 6.467786 4.820050 2.199176 9 N 9.388878 12.859343 15.849533 9.564898 11.039884 10 C 3.913956 2.906645 5.694401 1.413339 2.498281 11 C 2.854687 3.112906 6.392176 2.404639 3.867678 12 C 3.742961 2.970785 6.415187 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132483 6.421448 2.827298 5.063364 15 C 1.768805 4.155937 7.866538 3.052217 4.329675 16 C 5.260098 1.363208 3.601203 3.752050 3.504371 17 C 6.303253 3.629678 3.624704 2.761931 3.702432 18 C 2.554503 6.267841 10.020178 4.439159 5.669026 19 C 6.559980 2.344210 2.353157 4.886991 4.550736 20 C 7.441398 4.124174 2.363510 4.154147 4.704944 21 C 6.039659 3.844814 6.154971 4.231659 1.348581 22 C 1.725638 6.024477 10.191904 5.195339 5.921117 23 C 7.526505 3.603447 1.347137 5.014431 5.039115 24 C 4.000753 7.643284 11.181129 5.223399 6.599259 25 C 7.163515 5.417133 6.703074 4.055501 2.099770 26 C 4.730118 8.737574 12.488116 6.597783 7.736509 27 C 4.997735 8.066727 11.124445 4.925789 6.651754 28 C 6.107512 10.011211 13.594519 7.514162 8.740579 29 C 6.318623 9.429612 12.348542 6.092360 7.793268 30 C 6.798876 10.330673 13.539092 7.304120 8.773319 31 C 8.227312 11.721941 14.801716 8.527460 10.003809 32 H 2.781434 2.357081 6.084371 3.314283 4.139080 33 H 3.353845 3.895742 7.470159 2.605516 2.077626 34 H 3.475206 2.309147 6.371074 3.366068 2.063576 35 H 4.395668 4.985759 6.983089 2.537929 5.222317 36 H 4.792828 3.953889 5.492189 3.110953 5.218773 37 H 3.807225 4.640614 7.104798 3.857834 5.974243 38 H 5.275996 4.629494 6.440422 0.978115 2.462790 39 H 6.519094 4.506057 4.508953 2.339115 3.896138 40 H 6.953446 2.578651 2.616023 5.858762 5.248943 41 H 8.398246 5.207735 2.602850 4.774690 5.501419 42 H 5.941739 3.465075 6.164504 4.902964 2.137105 43 H 2.458085 6.836725 11.150901 6.243115 6.754722 44 H 8.099238 6.422300 7.213221 4.654512 3.141266 45 H 4.460954 8.715207 12.723930 7.101434 7.999183 46 H 4.925314 7.447265 10.203732 3.989880 5.989463 47 H 6.807331 10.869393 14.586898 8.555319 9.650912 48 H 7.140769 9.904128 12.468690 6.236270 8.083960 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958194 2.263724 0.000000 9 N 7.633109 10.635339 12.608806 0.000000 10 C 3.240264 3.009955 4.531472 10.396395 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566556 2.446062 3.625695 10.404144 1.555421 13 C 4.692808 3.474084 4.457983 11.854984 1.542537 14 C 3.050493 5.429872 7.079440 10.143481 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537545 4.357269 4.733544 12.950511 2.585603 17 C 5.532677 3.771445 4.794577 12.265959 2.559821 18 C 1.384324 6.010959 7.768202 6.884059 4.467457 19 C 6.873646 5.288872 5.296738 14.257131 3.879800 20 C 6.870254 4.803277 5.348279 13.628005 3.857593 21 C 6.048934 2.209455 1.325951 12.216636 3.628888 22 C 2.320137 6.531670 7.994668 7.797481 4.856442 23 C 7.426521 5.450456 5.562055 14.542820 4.347264 24 C 2.461847 6.697407 8.586080 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656263 4.163059 26 C 3.755693 7.883846 9.659772 4.843555 6.864718 27 C 2.838256 6.471451 8.542958 4.846807 5.615128 28 C 4.892332 8.724903 10.565980 3.518451 7.959424 29 C 4.226366 7.468000 9.551919 3.521239 6.906408 30 C 5.089077 8.545904 10.523551 2.596356 7.985697 31 C 6.487330 9.668072 11.648442 1.163970 9.303087 32 H 3.334677 5.010473 6.143778 10.966606 2.150741 33 H 2.933027 2.742840 4.174207 9.418353 2.165306 34 H 4.045908 3.318163 3.932662 11.087487 2.198709 35 H 2.826214 5.329315 7.218626 9.362322 2.845344 36 H 4.087160 5.565237 7.048313 11.108715 2.785482 37 H 3.283410 6.432118 8.037182 10.194962 3.518417 38 H 3.789550 1.955363 4.093502 9.699043 1.947386 39 H 5.312558 3.618573 5.026590 11.573663 2.720136 40 H 7.600214 6.119321 5.845833 15.090238 4.741282 41 H 7.617602 5.381893 5.939587 14.049538 4.727915 42 H 6.399731 3.239110 2.152532 12.829256 4.032850 43 H 3.362963 7.398794 8.745726 7.767971 5.879040 44 H 7.108890 2.106050 2.152872 11.809213 5.000804 45 H 4.118722 8.312889 9.932569 5.643975 7.164559 46 H 2.455534 5.721232 7.879267 5.665598 4.826100 47 H 5.858997 9.678199 11.442016 3.498389 8.941533 48 H 4.854203 7.586922 9.732319 3.503402 7.224489 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117257 1.397962 3.856925 4.507793 17 C 3.586202 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457999 4.424020 2.457947 4.878292 5.847116 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941080 2.548307 3.663141 6.170619 5.464747 22 C 3.934240 4.625563 6.236000 4.770285 2.452552 23 C 5.091408 5.112155 2.804804 5.214093 6.554168 24 C 4.957893 5.563967 7.076571 5.360066 3.595841 25 C 5.686742 3.495986 4.290464 6.627010 6.184583 26 C 6.194403 6.714475 8.378525 6.636022 4.748972 27 C 5.233978 5.791946 7.081817 5.410638 4.130384 28 C 7.386265 7.832964 9.479926 7.714773 5.997410 29 C 6.598500 7.055422 8.351328 6.685476 5.518911 30 C 7.568435 7.989991 9.476288 7.744370 6.327921 31 C 8.945428 9.309615 10.775919 9.054211 7.741596 32 H 1.093659 2.838212 2.639253 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781359 1.089330 2.839846 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656859 4.977993 40 H 5.167466 5.105775 3.433306 5.655369 6.482977 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129774 2.887603 3.960046 6.446129 5.647554 43 H 4.968837 5.511728 7.240144 5.807235 3.512404 44 H 6.537439 4.479823 5.093921 7.346989 7.024443 45 H 6.384030 6.906556 8.651702 6.939496 4.881944 46 H 4.577294 5.181755 6.231807 4.653693 3.718301 47 H 8.327266 8.741158 10.466011 8.688274 6.895608 48 H 7.057960 7.474644 8.593895 7.015683 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866498 0.000000 19 C 1.387567 2.790647 8.032031 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800900 4.352645 6.837764 4.569122 5.043402 22 C 6.691863 7.346469 1.374756 8.042659 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941563 7.844907 1.474387 9.298041 9.216258 25 C 4.952647 4.418291 7.270852 5.637828 5.159941 26 C 9.160858 9.208750 2.518006 10.530112 10.575913 27 C 8.135040 7.619914 2.489249 9.445293 8.997572 28 C 10.354927 10.202242 3.790253 11.718134 11.583960 29 C 9.456141 8.788647 3.771492 10.750171 10.157293 30 C 10.496201 10.022487 4.287724 11.826988 11.402487 31 C 11.842532 11.241082 5.720094 13.159601 12.612416 32 H 2.750738 3.857303 4.323177 3.978582 4.823992 33 H 4.149829 4.513290 3.628376 5.486151 5.771442 34 H 2.902043 4.139860 4.791177 4.181590 5.135332 35 H 4.588927 3.870988 4.121351 5.613337 5.026833 36 H 3.402004 3.024749 5.370346 4.186846 3.872564 37 H 4.571192 4.651743 4.315639 5.534681 5.600017 38 H 4.050795 2.940723 4.957544 5.114392 4.265025 39 H 3.355168 1.083173 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415447 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721619 4.830639 7.109792 4.414803 5.398656 43 H 7.612517 8.387923 2.218439 8.951153 9.636121 44 H 5.844303 4.979469 7.978429 6.428708 5.631607 45 H 9.289296 9.603525 2.749890 10.658832 10.943141 46 H 7.369380 6.657676 2.675478 8.636583 8.025442 47 H 11.288154 11.233567 4.665551 12.659244 12.613424 48 H 9.790287 8.865467 4.638582 11.031534 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116594 8.889542 0.000000 24 C 7.804310 2.546449 9.844817 0.000000 25 C 2.096058 7.722289 5.704811 7.931758 0.000000 26 C 8.866459 3.040589 11.151280 1.406465 9.065494 27 C 7.928716 3.785775 9.802041 1.406135 7.695587 28 C 9.885581 4.426587 12.256479 2.431518 9.867184 29 C 9.051142 4.970837 11.038163 2.431243 8.620521 30 C 9.976758 5.237712 12.213622 2.813532 9.671279 31 C 11.193334 6.646523 13.486263 4.245917 10.733947 32 H 4.986680 4.229908 4.847640 5.704626 6.082911 33 H 3.212807 3.871119 6.152574 4.633062 3.882066 34 H 2.658149 4.642353 5.125875 6.040116 4.151326 35 H 6.441963 4.883770 5.769503 4.927684 6.570755 36 H 6.205532 5.795621 4.359812 6.424045 6.645257 37 H 7.051433 4.633138 5.967352 5.385283 7.643519 38 H 3.709966 5.718067 5.167905 5.629198 3.182079 39 H 4.733813 7.337597 3.378697 7.476987 4.359052 40 H 5.075421 8.535151 2.164661 10.006484 6.379546 41 H 5.829386 9.484965 2.145790 9.896382 5.632467 42 H 1.080850 6.991688 5.196263 8.194222 3.154959 43 H 7.673276 1.079819 9.861364 2.953570 8.536801 44 H 3.140449 8.543302 6.307218 8.497094 1.081039 45 H 9.046917 2.744149 11.396701 2.166607 9.473589 46 H 7.308798 4.047833 8.896043 2.148702 6.968518 47 H 10.748578 5.087279 13.247584 3.414328 10.790026 48 H 9.353591 5.911640 11.188430 3.414062 8.690989 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733647 4.909783 6.823696 6.145391 7.008904 34 H 7.083212 6.476362 8.293758 7.780470 8.610064 35 H 6.262558 4.725539 7.206749 5.914074 7.064965 36 H 7.717619 6.398437 8.780438 7.641865 8.755377 37 H 6.541033 5.591904 7.645921 6.848164 7.787932 38 H 6.965597 5.254137 7.809383 6.323620 7.537073 39 H 8.870158 7.072741 9.756063 8.149010 9.442417 40 H 11.179350 10.263175 12.416468 11.595523 12.615825 41 H 11.280765 9.549392 12.217304 10.632502 11.929673 42 H 9.188349 8.482222 10.289102 9.661913 10.512512 43 H 2.932051 4.329675 4.271319 5.333231 5.317428 44 H 9.627911 8.110058 10.316009 8.910185 9.992705 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271140 0.000000 34 H 9.969288 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102762 2.483431 4.864426 4.903143 1.774367 38 H 8.700178 4.050710 2.602132 3.472969 3.491864 39 H 10.592182 4.314121 4.552821 4.598602 3.559430 40 H 13.975276 4.506073 6.160859 4.660338 6.484495 41 H 13.077553 5.801477 6.627303 6.136240 5.586590 42 H 11.776155 4.948298 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722175 5.433223 5.936489 44 H 10.955831 7.016598 4.777118 5.203772 7.172627 45 H 4.590951 6.867871 5.948291 7.113293 6.724860 46 H 4.608234 5.582589 4.415857 5.965821 3.871698 47 H 2.679506 8.980833 7.715778 9.136444 8.224858 48 H 2.681522 8.061401 6.627406 8.296548 6.131079 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713443 2.454636 0.000000 40 H 4.993425 6.183436 6.090260 4.956631 0.000000 41 H 4.535132 6.302391 4.815643 2.503486 4.302640 42 H 6.467757 7.226498 4.536982 5.388228 4.703642 43 H 6.827655 5.588288 6.718535 8.400804 9.375079 44 H 7.335237 8.394377 3.709958 4.758054 7.205005 45 H 8.026151 6.748367 7.500522 9.376271 11.218926 46 H 5.569761 4.982422 4.337216 6.054033 9.507591 47 H 9.765320 8.558176 8.841847 10.813940 13.319403 48 H 7.888275 7.263610 6.398461 8.119454 11.935399 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531268 7.666841 0.000000 44 H 5.920344 4.170250 9.359238 0.000000 45 H 11.718162 9.246038 2.271327 10.118301 0.000000 46 H 8.531355 7.926994 4.798472 7.359539 4.300287 47 H 13.268181 11.104837 4.721839 11.245058 2.456556 48 H 10.575611 10.055089 6.354236 8.860013 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564419969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3159. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3604 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3159. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3401 458. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000167 -0.000000731 -0.000000573 2 9 0.000000161 -0.000000825 -0.000000312 3 9 -0.000000036 -0.000000104 -0.000000139 4 8 -0.000000013 0.000000382 0.000000087 5 7 -0.000000359 -0.000000182 0.000000816 6 7 -0.000000023 0.000000046 -0.000000343 7 7 -0.000000089 -0.000000052 0.000000798 8 7 -0.000000318 -0.000000655 0.000001521 9 7 -0.000000244 0.000001165 0.000000164 10 6 -0.000000009 -0.000000119 0.000000032 11 6 0.000000109 -0.000000137 -0.000000435 12 6 -0.000000028 -0.000000484 0.000000311 13 6 -0.000000040 -0.000000071 -0.000000080 14 6 0.000000164 0.000000218 -0.000000815 15 6 0.000000265 -0.000000258 -0.000000459 16 6 0.000000165 -0.000000475 0.000000036 17 6 -0.000000048 0.000000312 0.000000030 18 6 -0.000000021 -0.000000108 -0.000000437 19 6 0.000000063 -0.000000487 -0.000000152 20 6 -0.000000021 0.000000315 0.000000008 21 6 -0.000000186 -0.000000688 0.000001055 22 6 0.000000154 -0.000000687 -0.000000398 23 6 0.000000088 -0.000000060 -0.000000138 24 6 0.000000120 0.000000138 -0.000000206 25 6 -0.000000245 -0.000000165 0.000001412 26 6 0.000000223 0.000000017 -0.000000324 27 6 -0.000000047 0.000000597 -0.000000244 28 6 -0.000000038 0.000000266 -0.000000271 29 6 0.000000059 0.000000852 0.000000005 30 6 -0.000000035 0.000000687 -0.000000036 31 6 -0.000000054 0.000000982 -0.000000001 32 1 0.000000171 -0.000000450 -0.000000558 33 1 -0.000000040 -0.000000395 0.000000374 34 1 -0.000000019 -0.000000781 0.000000230 35 1 0.000000095 0.000000547 -0.000000648 36 1 0.000000161 0.000000309 -0.000000804 37 1 0.000000233 0.000000177 -0.000001099 38 1 -0.000000109 0.000000426 0.000000436 39 1 -0.000000099 0.000000596 0.000000148 40 1 0.000000130 -0.000000793 -0.000000236 41 1 -0.000000076 0.000000609 0.000000078 42 1 -0.000000103 -0.000000962 0.000000837 43 1 0.000000231 -0.000000821 -0.000000511 44 1 -0.000000390 0.000000186 0.000001569 45 1 0.000000127 -0.000000340 -0.000000440 46 1 -0.000000073 0.000000686 -0.000000098 47 1 0.000000021 0.000000139 -0.000000274 48 1 -0.000000146 0.000001178 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001569 RMS 0.000000467 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 0.000000042 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -4.55D-11 DEPred=-5.54D-12 R= 8.21D+00 Trust test= 8.21D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.73592544D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 0.00000 0.00000 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0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.774357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801152 2.573663 2 9 0 -3.571805 -1.088437 1.762073 3 9 0 -7.055757 -1.114350 -1.388145 4 8 0 -0.881493 0.248946 -1.298832 5 7 0 -2.097698 2.061157 0.693433 6 7 0 1.545451 -1.031311 0.247029 7 7 0 -1.780923 2.763223 -0.430088 8 7 0 -3.429273 3.811259 0.714034 9 7 0 8.644194 1.043167 -1.642078 10 6 0 -1.567085 -0.226784 -0.158142 11 6 0 -0.895875 -1.588490 0.252270 12 6 0 -1.417775 0.807713 0.993751 13 6 0 -3.056456 -0.467852 -0.479200 14 6 0 -0.813845 -2.555114 -0.943460 15 6 0 0.473757 -1.417740 0.869461 16 6 0 -3.985247 -0.883653 0.479317 17 6 0 -3.549059 -0.283556 -1.777165 18 6 0 2.657254 -1.002421 1.071294 19 6 0 -5.327664 -1.107731 0.209040 20 6 0 -4.888881 -0.495665 -2.100924 21 6 0 -3.082339 2.703239 1.354404 22 6 0 2.414600 -1.387444 2.368534 23 6 0 -5.757331 -0.904313 -1.097019 24 6 0 3.950185 -0.573004 0.507601 25 6 0 -2.610173 3.797927 -0.369595 26 6 0 5.138488 -0.616791 1.258711 27 6 0 4.007945 -0.103753 -0.816665 28 6 0 6.344636 -0.202506 0.711605 29 6 0 5.210085 0.312388 -1.373802 30 6 0 6.390330 0.267276 -0.612927 31 6 0 7.633472 0.695265 -1.181393 32 1 0 -1.542248 -2.027669 1.017393 33 1 0 -0.355615 1.018409 1.134292 34 1 0 -1.835897 0.425652 1.924257 35 1 0 -0.157222 -2.147931 -1.712961 36 1 0 -1.803880 -2.721140 -1.375115 37 1 0 -0.415027 -3.519412 -0.617080 38 1 0 -1.049491 1.210162 -1.366278 39 1 0 -2.849505 0.027238 -2.543516 40 1 0 -6.008119 -1.427824 0.988359 41 1 0 -5.258940 -0.349805 -3.109118 42 1 0 -3.501925 2.336895 2.280674 43 1 0 3.102666 -1.446918 3.198617 44 1 0 -2.616103 4.564913 -1.131399 45 1 0 5.127370 -0.983318 2.279624 46 1 0 3.094396 -0.070025 -1.398064 47 1 0 7.254710 -0.241896 1.300143 48 1 0 5.242815 0.673987 -2.395835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456569 0.000000 3 F 8.782199 4.697070 0.000000 4 O 4.676224 4.288999 6.323613 0.000000 5 N 5.154887 3.637983 6.244931 2.955061 0.000000 6 N 2.575969 5.337128 8.755653 3.149413 4.799497 7 N 6.022558 4.779970 6.616442 2.808074 1.362184 8 N 7.241514 5.012557 6.467779 4.820050 2.199176 9 N 9.388879 12.859340 15.849537 9.564901 11.039890 10 C 3.913956 2.906643 5.694401 1.413340 2.498280 11 C 2.854686 3.112903 6.392176 2.404640 3.867677 12 C 3.742961 2.970783 6.415185 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947910 14 C 3.923028 4.132481 6.421449 2.827298 5.063364 15 C 1.768805 4.155932 7.866537 3.052218 4.329675 16 C 5.260094 1.363207 3.601203 3.752051 3.504368 17 C 6.303253 3.629678 3.624705 2.761933 3.702430 18 C 2.554503 6.267835 10.020177 4.439161 5.669026 19 C 6.559976 2.344210 2.353157 4.886991 4.550733 20 C 7.441397 4.124174 2.363510 4.154149 4.704941 21 C 6.039658 3.844811 6.154966 4.231659 1.348581 22 C 1.725638 6.024471 10.191903 5.195342 5.921118 23 C 7.526502 3.603448 1.347137 5.014432 5.039112 24 C 4.000754 7.643279 11.181130 5.223401 6.599259 25 C 7.163515 5.417130 6.703069 4.055501 2.099770 26 C 4.730119 8.737564 12.488115 6.597779 7.736493 27 C 4.997736 8.066729 11.124451 4.925798 6.651775 28 C 6.107512 10.011202 13.594518 7.514160 8.740566 29 C 6.318624 9.429614 12.348549 6.092369 7.793288 30 C 6.798877 10.330669 13.539096 7.304123 8.773323 31 C 8.227313 11.721938 14.801719 8.527463 10.003814 32 H 2.781433 2.357077 6.084369 3.314283 4.139079 33 H 3.353847 3.895739 7.470157 2.605516 2.077627 34 H 3.475204 2.309144 6.371071 3.366068 2.063575 35 H 4.395668 4.985757 6.983093 2.537930 5.222318 36 H 4.792828 3.953888 5.492191 3.110952 5.218772 37 H 3.807225 4.640610 7.104798 3.857835 5.974242 38 H 5.275996 4.629494 6.440425 0.978115 2.462792 39 H 6.519096 4.506057 4.508953 2.339116 3.896137 40 H 6.953440 2.578651 2.616024 5.858762 5.248939 41 H 8.398245 5.207735 2.602850 4.774692 5.501417 42 H 5.941738 3.465073 6.164499 4.902964 2.137105 43 H 2.458085 6.836719 11.150899 6.243118 6.754725 44 H 8.099239 6.422298 7.213215 4.654512 3.141266 45 H 4.460954 8.715192 12.723926 7.101426 7.999152 46 H 4.925316 7.447273 10.203741 3.989898 5.989502 47 H 6.807331 10.869381 14.586896 8.555314 9.650890 48 H 7.140771 9.904134 12.468699 6.236283 8.083993 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635346 12.608814 0.000000 10 C 3.240263 3.009954 4.531471 10.396397 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404146 1.555421 13 C 4.692808 3.474082 4.457981 11.854986 1.542537 14 C 3.050495 5.429871 7.079439 10.143481 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357266 4.733540 12.950512 2.585602 17 C 5.532679 3.771443 4.794573 12.265964 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467456 19 C 6.873644 5.288869 5.296732 14.257132 3.879799 20 C 6.870256 4.803274 5.348274 13.628010 3.857593 21 C 6.048933 2.209456 1.325951 12.216642 3.628888 22 C 2.320137 6.531673 7.994669 7.797482 4.856443 23 C 7.426521 5.450453 5.562049 14.542823 4.347263 24 C 2.461847 6.697409 8.586080 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656273 4.163058 26 C 3.755694 7.883831 9.659752 4.843554 6.864713 27 C 2.838255 6.471476 8.542984 4.846807 5.615136 28 C 4.892333 8.724891 10.565964 3.518451 7.959420 29 C 4.226365 7.468024 9.551945 3.521239 6.906415 30 C 5.089077 8.545909 10.523556 2.596356 7.985698 31 C 6.487331 9.668079 11.648450 1.163970 9.303089 32 H 3.334677 5.010471 6.143776 10.966605 2.150741 33 H 2.933026 2.742840 4.174207 9.418355 2.165306 34 H 4.045906 3.318163 3.932661 11.087488 2.198709 35 H 2.826216 5.329316 7.218627 9.362321 2.845344 36 H 4.087161 5.565235 7.048310 11.108714 2.785481 37 H 3.283413 6.432118 8.037181 10.194962 3.518417 38 H 3.789550 1.955363 4.093503 9.699046 1.947386 39 H 5.312561 3.618572 5.026587 11.573670 2.720136 40 H 7.600211 6.119318 5.845827 15.090238 4.741281 41 H 7.617605 5.381890 5.939581 14.049546 4.727916 42 H 6.399729 3.239110 2.152531 12.829261 4.032850 43 H 3.362963 7.398800 8.745731 7.767972 5.879042 44 H 7.108890 2.106050 2.152872 11.809224 5.000803 45 H 4.118725 8.312859 9.932531 5.643974 7.164550 46 H 2.455531 5.721277 7.879313 5.665598 4.826115 47 H 5.858999 9.678177 11.441987 3.498389 8.941526 48 H 4.854202 7.586960 9.732362 3.503402 7.224500 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176880 3.117255 1.397962 3.856925 4.507791 17 C 3.586202 3.662133 1.400478 3.651909 4.947126 18 C 3.693103 4.459648 5.944433 4.303327 2.231790 19 C 4.457998 4.424017 2.457947 4.878292 5.847114 20 C 4.761920 4.829532 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663139 6.170618 5.464746 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091408 5.112153 2.804804 5.214094 6.554167 24 C 4.957893 5.563966 7.076571 5.360068 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194405 6.714461 8.378522 6.636032 4.748974 27 C 5.233977 5.791961 7.081823 5.410629 4.130384 28 C 7.386267 7.832953 9.479924 7.714781 5.997410 29 C 6.598499 7.055436 8.351334 6.685469 5.518910 30 C 7.568436 7.989993 9.476290 7.744371 6.327922 31 C 8.945428 9.309617 10.775921 9.054211 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260676 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796263 3.771562 39 H 3.774078 3.895030 2.132920 3.656861 4.977996 40 H 5.167464 5.105773 3.433306 5.655369 6.482974 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511731 7.240145 5.807234 3.512404 44 H 6.537438 4.479822 5.093918 7.346989 7.024443 45 H 6.384033 6.906532 8.651695 6.939514 4.881947 46 H 4.577292 5.181784 6.231819 4.653674 3.718300 47 H 8.327268 8.741141 10.466005 8.688286 6.895609 48 H 7.057958 7.474666 8.593904 7.015669 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866500 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800897 4.352642 6.837763 4.569117 5.043398 22 C 6.691860 7.346471 1.374757 8.042655 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844910 1.474388 9.298040 9.216261 25 C 4.952644 4.418288 7.270852 5.637824 5.159936 26 C 9.160852 9.208749 2.518006 10.530107 10.575913 27 C 8.135044 7.619922 2.489249 9.445297 8.997579 28 C 10.354921 10.202242 3.790253 11.718130 11.583961 29 C 9.456146 8.788655 3.771493 10.750175 10.157301 30 C 10.496201 10.022491 4.287725 11.826988 11.402491 31 C 11.842532 11.241087 5.720094 13.159602 12.612421 32 H 2.750736 3.857303 4.323177 3.978579 4.823991 33 H 4.149827 4.513290 3.628375 5.486149 5.771442 34 H 2.902040 4.139859 4.791174 4.181586 5.135330 35 H 4.588928 3.870992 4.121353 5.613339 5.026838 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571190 4.651744 4.315642 5.534679 5.600018 38 H 4.050796 2.940725 4.957544 5.114394 4.265028 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721616 4.830637 7.109790 4.414798 5.398652 43 H 7.612514 8.387924 2.218439 8.951149 9.636121 44 H 5.844300 4.979465 7.978431 6.428704 5.631602 45 H 9.289286 9.603522 2.749891 10.658824 10.943139 46 H 7.369389 6.657689 2.675478 8.636591 8.025453 47 H 11.288146 11.233566 4.665551 12.659238 12.613423 48 H 9.790295 8.865478 4.638583 11.031542 10.203250 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116589 8.889541 0.000000 24 C 7.804309 2.546450 9.844818 0.000000 25 C 2.096058 7.722291 5.704806 7.931760 0.000000 26 C 8.866439 3.040588 11.151278 1.406466 9.065476 27 C 7.928738 3.785777 9.802047 1.406135 7.695614 28 C 9.885565 4.426587 12.256478 2.431518 9.867170 29 C 9.051164 4.970839 11.038169 2.431243 8.620548 30 C 9.976761 5.237713 12.213625 2.813532 9.671285 31 C 11.193339 6.646524 13.486266 4.245917 10.733955 32 H 4.986677 4.229907 4.847638 5.704626 6.082909 33 H 3.212807 3.871121 6.152572 4.633061 3.882066 34 H 2.658148 4.642352 5.125872 6.040114 4.151326 35 H 6.441963 4.883770 5.769506 4.927685 6.570756 36 H 6.205531 5.795621 4.359814 6.424046 6.645255 37 H 7.051431 4.633138 5.967352 5.385286 7.643518 38 H 3.709968 5.718069 5.167907 5.629198 3.182080 39 H 4.733812 7.337600 3.378697 7.476991 4.359050 40 H 5.075417 8.535146 2.164662 10.006482 6.379542 41 H 5.829382 9.484966 2.145790 9.896387 5.632463 42 H 1.080850 6.991687 5.196259 8.194220 3.154959 43 H 7.673279 1.079819 9.861362 2.953571 8.536807 44 H 3.140449 8.543305 6.307213 8.497097 1.081040 45 H 9.046881 2.744147 11.396696 2.166607 9.473555 46 H 7.308839 4.047836 8.896052 2.148702 6.968566 47 H 10.748551 5.087279 13.247581 3.414328 10.790000 48 H 9.353627 5.911642 11.188439 3.414062 8.691034 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733631 4.909801 6.823683 6.145406 7.008905 34 H 7.083197 6.476374 8.293746 7.780481 8.610064 35 H 6.262568 4.725529 7.206757 5.914066 7.064965 36 H 7.717628 6.398429 8.780445 7.641858 8.755377 37 H 6.541049 5.591891 7.645934 6.848153 7.787934 38 H 6.965587 5.254152 7.809375 6.323633 7.537075 39 H 8.870160 7.072751 9.756066 8.149020 9.442423 40 H 11.179343 10.263178 12.416463 11.595527 12.615824 41 H 11.280768 9.549400 12.217307 10.632512 11.929680 42 H 9.188329 8.482242 10.289086 9.661932 10.512514 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627894 8.110087 10.315996 8.910216 9.992714 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324202 3.271140 0.000000 34 H 9.969288 2.631999 1.779506 0.000000 35 H 8.310309 3.063919 4.262854 4.761370 0.000000 36 H 10.038573 2.504685 4.730626 4.559515 1.776004 37 H 9.102762 2.483430 4.864427 4.903141 1.774367 38 H 8.700181 4.050710 2.602131 3.472970 3.491865 39 H 10.592188 4.314122 4.552822 4.598602 3.559434 40 H 13.975276 4.506070 6.160857 4.660334 6.484496 41 H 13.077560 5.801476 6.627302 6.136238 5.586595 42 H 11.776159 4.948296 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722180 5.433224 5.936488 44 H 10.955841 7.016596 4.777118 5.203771 7.172628 45 H 4.590950 6.867875 5.948262 7.113268 6.724877 46 H 4.608234 5.582586 4.415891 5.965845 3.871676 47 H 2.679506 8.980835 7.715758 9.136426 8.224871 48 H 2.681522 8.061399 6.627431 8.296568 6.131063 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713445 2.454639 0.000000 40 H 4.993426 6.183434 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815646 2.503486 4.302640 42 H 6.467756 7.226496 4.536984 5.388227 4.703637 43 H 6.827654 5.588286 6.718538 8.400808 9.375074 44 H 7.335235 8.394377 3.709959 4.758051 7.205001 45 H 8.026168 6.748395 7.500505 9.376271 11.218916 46 H 5.569744 4.982394 4.337244 6.054047 9.507598 47 H 9.765332 8.558196 8.841834 10.813941 13.319395 48 H 7.888261 7.263590 6.398483 8.119467 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920339 4.170250 9.359245 0.000000 45 H 11.718162 9.246002 2.271321 10.118266 0.000000 46 H 8.531366 7.927032 4.798476 7.359590 4.300288 47 H 13.268183 11.104809 4.721838 11.245032 2.456555 48 H 10.575622 10.055122 6.354240 8.860062 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565400334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3145 1670. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1308 825. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000255 -0.000000843 -0.000000596 2 9 0.000000073 -0.000000870 -0.000000168 3 9 0.000000077 -0.000000084 -0.000000110 4 8 -0.000000121 0.000000315 0.000000186 5 7 0.000000011 -0.000000520 0.000000724 6 7 0.000000142 0.000000016 -0.000000385 7 7 -0.000000376 0.000000044 0.000001180 8 7 -0.000000283 -0.000000373 0.000001324 9 7 -0.000000008 0.000001242 0.000000052 10 6 0.000000008 -0.000000029 -0.000000010 11 6 0.000000137 -0.000000176 -0.000000489 12 6 -0.000000054 -0.000000369 0.000000372 13 6 0.000000038 -0.000000090 -0.000000022 14 6 0.000000167 0.000000263 -0.000000750 15 6 0.000000016 -0.000000221 -0.000000426 16 6 0.000000029 -0.000000459 -0.000000240 17 6 -0.000000015 0.000000301 0.000000077 18 6 0.000000200 -0.000000187 -0.000000317 19 6 0.000000109 -0.000000474 -0.000000172 20 6 -0.000000029 0.000000305 0.000000016 21 6 -0.000000140 -0.000000713 0.000000962 22 6 0.000000169 -0.000000501 -0.000000535 23 6 -0.000000006 -0.000000107 -0.000000054 24 6 0.000000035 0.000000138 -0.000000320 25 6 -0.000000305 -0.000000025 0.000001223 26 6 0.000000014 -0.000000035 -0.000000322 27 6 0.000000022 0.000000577 -0.000000070 28 6 0.000000085 0.000000290 -0.000000325 29 6 -0.000000037 0.000000853 0.000000024 30 6 0.000000016 0.000000720 -0.000000137 31 6 -0.000000396 0.000000875 0.000000175 32 1 0.000000190 -0.000000449 -0.000000607 33 1 -0.000000056 -0.000000404 0.000000376 34 1 0.000000056 -0.000000763 0.000000213 35 1 0.000000114 0.000000545 -0.000000676 36 1 0.000000164 0.000000311 -0.000000798 37 1 0.000000254 0.000000166 -0.000001110 38 1 -0.000000177 0.000000311 0.000000483 39 1 -0.000000077 0.000000623 0.000000108 40 1 0.000000131 -0.000000780 -0.000000270 41 1 -0.000000075 0.000000607 0.000000073 42 1 -0.000000128 -0.000001051 0.000000936 43 1 0.000000173 -0.000000789 -0.000000556 44 1 -0.000000403 0.000000172 0.000001615 45 1 0.000000137 -0.000000368 -0.000000455 46 1 -0.000000036 0.000000707 -0.000000067 47 1 0.000000041 0.000000113 -0.000000267 48 1 -0.000000141 0.000001187 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001615 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000043 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 2.64D-11 DEPred=-4.77D-12 R=-5.52D+00 Trust test=-5.52D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.39336987D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.147146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801139 2.573673 2 9 0 -3.571811 -1.088428 1.762077 3 9 0 -7.055754 -1.114360 -1.388150 4 8 0 -0.881492 0.248939 -1.298830 5 7 0 -2.097697 2.061160 0.693425 6 7 0 1.545451 -1.031313 0.247034 7 7 0 -1.780921 2.763221 -0.430100 8 7 0 -3.429270 3.811265 0.714015 9 7 0 8.644189 1.043176 -1.642080 10 6 0 -1.567085 -0.226786 -0.158139 11 6 0 -0.895875 -1.588490 0.252279 12 6 0 -1.417775 0.807717 0.993749 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813845 -2.555119 -0.943447 15 6 0 0.473756 -1.417736 0.869469 16 6 0 -3.985250 -0.883652 0.479318 17 6 0 -3.549056 -0.283567 -1.777166 18 6 0 2.657255 -1.002418 1.071298 19 6 0 -5.327665 -1.107732 0.209039 20 6 0 -4.888876 -0.495678 -2.100927 21 6 0 -3.082339 2.703246 1.354391 22 6 0 2.414601 -1.387432 2.368541 23 6 0 -5.757329 -0.904321 -1.097022 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610170 3.797927 -0.369613 26 6 0 5.138498 -0.616846 1.258691 27 6 0 4.007933 -0.103700 -0.816646 28 6 0 6.344645 -0.202558 0.711585 29 6 0 5.210071 0.312444 -1.373783 30 6 0 6.390327 0.267280 -0.612927 31 6 0 7.633468 0.695271 -1.181394 32 1 0 -1.542248 -2.027666 1.017405 33 1 0 -0.355616 1.018413 1.134290 34 1 0 -1.835899 0.425661 1.924257 35 1 0 -0.157222 -2.147939 -1.712950 36 1 0 -1.803879 -2.721148 -1.375100 37 1 0 -0.415025 -3.519415 -0.617062 38 1 0 -1.049493 1.210154 -1.366282 39 1 0 -2.849500 0.027223 -2.543517 40 1 0 -6.008123 -1.427820 0.988358 41 1 0 -5.258933 -0.349824 -3.109123 42 1 0 -3.501926 2.336907 2.280663 43 1 0 3.102667 -1.446894 3.198625 44 1 0 -2.616098 4.564909 -1.131419 45 1 0 5.127390 -0.983422 2.279587 46 1 0 3.094376 -0.069932 -1.398029 47 1 0 7.254728 -0.241992 1.300107 48 1 0 5.242793 0.674086 -2.395800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456577 0.000000 3 F 8.782203 4.697069 0.000000 4 O 4.676222 4.289000 6.323612 0.000000 5 N 5.154887 3.637985 6.244935 2.955060 0.000000 6 N 2.575969 5.337133 8.755652 3.149411 4.799498 7 N 6.022557 4.779972 6.616446 2.808074 1.362184 8 N 7.241515 5.012558 6.467787 4.820050 2.199176 9 N 9.388878 12.859343 15.849532 9.564897 11.039882 10 C 3.913956 2.906645 5.694401 1.413339 2.498281 11 C 2.854687 3.112907 6.392176 2.404639 3.867678 12 C 3.742961 2.970785 6.415187 2.419866 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947911 14 C 3.923029 4.132484 6.421447 2.827298 5.063364 15 C 1.768805 4.155937 7.866537 3.052217 4.329675 16 C 5.260099 1.363208 3.601203 3.752050 3.504371 17 C 6.303253 3.629678 3.624704 2.761931 3.702432 18 C 2.554503 6.267842 10.020177 4.439159 5.669027 19 C 6.559981 2.344210 2.353157 4.886990 4.550736 20 C 7.441398 4.124174 2.363510 4.154147 4.704944 21 C 6.039659 3.844813 6.154972 4.231659 1.348581 22 C 1.725638 6.024478 10.191905 5.195339 5.921118 23 C 7.526505 3.603447 1.347137 5.014431 5.039116 24 C 4.000753 7.643285 11.181129 5.223399 6.599260 25 C 7.163515 5.417132 6.703074 4.055501 2.099770 26 C 4.730118 8.737579 12.488117 6.597786 7.736521 27 C 4.997735 8.066724 11.124443 4.925783 6.651741 28 C 6.107511 10.011214 13.594520 7.514165 8.740589 29 C 6.318622 9.429609 12.348540 6.092356 7.793256 30 C 6.798875 10.330673 13.539092 7.304119 8.773319 31 C 8.227311 11.721940 14.801715 8.527459 10.003808 32 H 2.781434 2.357081 6.084371 3.314283 4.139080 33 H 3.353845 3.895742 7.470159 2.605516 2.077627 34 H 3.475206 2.309147 6.371075 3.366068 2.063576 35 H 4.395668 4.985759 6.983088 2.537929 5.222317 36 H 4.792828 3.953889 5.492188 3.110953 5.218773 37 H 3.807225 4.640614 7.104797 3.857834 5.974243 38 H 5.275996 4.629493 6.440421 0.978115 2.462790 39 H 6.519094 4.506057 4.508953 2.339115 3.896139 40 H 6.953447 2.578651 2.616023 5.858762 5.248943 41 H 8.398246 5.207735 2.602850 4.774690 5.501420 42 H 5.941739 3.465073 6.164506 4.902963 2.137105 43 H 2.458085 6.836726 11.150901 6.243114 6.754721 44 H 8.099238 6.422299 7.213221 4.654512 3.141266 45 H 4.460954 8.715213 12.723932 7.101440 7.999204 46 H 4.925314 7.447259 10.203728 3.989868 5.989437 47 H 6.807331 10.869399 14.586900 8.555324 9.650929 48 H 7.140769 9.904123 12.468687 6.236262 8.083940 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958195 2.263724 0.000000 9 N 7.633109 10.635337 12.608804 0.000000 10 C 3.240264 3.009955 4.531472 10.396394 0.000000 11 C 2.504106 4.492921 5.982361 10.076065 1.572642 12 C 3.566556 2.446062 3.625694 10.404142 1.555421 13 C 4.692808 3.474084 4.457983 11.854983 1.542537 14 C 3.050492 5.429872 7.079440 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537545 4.357268 4.733544 12.950511 2.585603 17 C 5.532676 3.771446 4.794578 12.265958 2.559821 18 C 1.384324 6.010960 7.768203 6.884058 4.467457 19 C 6.873645 5.288872 5.296738 14.257130 3.879800 20 C 6.870254 4.803277 5.348281 13.628003 3.857593 21 C 6.048935 2.209455 1.325951 12.216634 3.628888 22 C 2.320137 6.531671 7.994669 7.797480 4.856443 23 C 7.426520 5.450456 5.562056 14.542819 4.347264 24 C 2.461847 6.697408 8.586081 5.409884 5.568065 25 C 6.400859 1.327376 1.358438 11.656261 4.163059 26 C 3.755692 7.883859 9.659787 4.843554 6.864722 27 C 2.838257 6.471437 8.542942 4.846807 5.615124 28 C 4.892332 8.724914 10.565993 3.518450 7.959427 29 C 4.226367 7.467987 9.551904 3.521238 6.906404 30 C 5.089077 8.545903 10.523550 2.596356 7.985696 31 C 6.487330 9.668070 11.648441 1.163970 9.303086 32 H 3.334677 5.010473 6.143778 10.966605 2.150741 33 H 2.933028 2.742840 4.174207 9.418351 2.165306 34 H 4.045908 3.318163 3.932662 11.087485 2.198709 35 H 2.826214 5.329315 7.218626 9.362322 2.845344 36 H 4.087159 5.565237 7.048313 11.108715 2.785482 37 H 3.283409 6.432118 8.037182 10.194962 3.518417 38 H 3.789551 1.955363 4.093501 9.699042 1.947385 39 H 5.312557 3.618574 5.026591 11.573662 2.720136 40 H 7.600214 6.119320 5.845832 15.090238 4.741282 41 H 7.617601 5.381894 5.939588 14.049537 4.727915 42 H 6.399731 3.239110 2.152532 12.829254 4.032850 43 H 3.362963 7.398794 8.745726 7.767969 5.879040 44 H 7.108890 2.106050 2.152872 11.809211 5.000804 45 H 4.118720 8.312912 9.932596 5.643975 7.164566 46 H 2.455536 5.721204 7.879237 5.665598 4.826091 47 H 5.858997 9.678217 11.442037 3.498388 8.941538 48 H 4.854204 7.586898 9.732293 3.503401 7.224482 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176882 3.117257 1.397962 3.856925 4.507793 17 C 3.586201 3.662135 1.400478 3.651906 4.947124 18 C 3.693102 4.459650 5.944433 4.303325 2.231790 19 C 4.457999 4.424020 2.457947 4.878292 5.847116 20 C 4.761919 4.829534 2.447150 4.710301 6.199296 21 C 4.941080 2.548306 3.663141 6.170618 5.464747 22 C 3.934240 4.625564 6.236001 4.770285 2.452552 23 C 5.091408 5.112155 2.804804 5.214092 6.554167 24 C 4.957893 5.563967 7.076571 5.360065 3.595841 25 C 5.686742 3.495986 4.290464 6.627010 6.184583 26 C 6.194402 6.714484 8.378528 6.636015 4.748972 27 C 5.233979 5.791936 7.081813 5.410645 4.130385 28 C 7.386264 7.832972 9.479929 7.714768 5.997409 29 C 6.598501 7.055413 8.351325 6.685482 5.518911 30 C 7.568435 7.989991 9.476287 7.744370 6.327921 31 C 8.945428 9.309613 10.775918 9.054211 7.741596 32 H 1.093659 2.838212 2.639253 2.157247 2.111439 33 H 2.804597 1.091938 3.479494 4.158978 2.587047 34 H 2.781359 1.089330 2.839847 4.260677 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796262 3.771562 39 H 3.774076 3.895030 2.132920 3.656858 4.977993 40 H 5.167466 5.105776 3.433306 5.655369 6.482977 41 H 5.645315 5.738288 3.432396 5.414082 7.059274 42 H 5.129774 2.887603 3.960046 6.446129 5.647554 43 H 4.968837 5.511728 7.240144 5.807235 3.512405 44 H 6.537439 4.479823 5.093921 7.346989 7.024443 45 H 6.384028 6.906572 8.651707 6.939485 4.881943 46 H 4.577296 5.181735 6.231800 4.653707 3.718302 47 H 8.327265 8.741170 10.466014 8.688265 6.895607 48 H 7.057962 7.474629 8.593889 7.015694 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866497 0.000000 19 C 1.387567 2.790647 8.032031 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800900 4.352646 6.837765 4.569122 5.043403 22 C 6.691864 7.346469 1.374756 8.042659 8.608841 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941563 7.844906 1.474387 9.298041 9.216258 25 C 4.952647 4.418292 7.270853 5.637828 5.159941 26 C 9.160861 9.208751 2.518005 10.530114 10.575914 27 C 8.135037 7.619911 2.489249 9.445290 8.997569 28 C 10.354929 10.202243 3.790253 11.718136 11.583960 29 C 9.456139 8.788644 3.771492 10.750168 10.157290 30 C 10.496201 10.022486 4.287724 11.826987 11.402486 31 C 11.842532 11.241081 5.720093 13.159601 12.612415 32 H 2.750738 3.857303 4.323177 3.978582 4.823992 33 H 4.149829 4.513290 3.628376 5.486151 5.771443 34 H 2.902044 4.139861 4.791177 4.181590 5.135333 35 H 4.588927 3.870987 4.121351 5.613337 5.026832 36 H 3.402005 3.024748 5.370345 4.186845 3.872563 37 H 4.571192 4.651742 4.315638 5.534681 5.600016 38 H 4.050794 2.940722 4.957545 5.114391 4.265025 39 H 3.355168 1.083173 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676210 1.082967 3.415447 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721618 4.830640 7.109793 4.414803 5.398657 43 H 7.612518 8.387922 2.218439 8.951153 9.636120 44 H 5.844302 4.979470 7.978430 6.428708 5.631608 45 H 9.289301 9.603528 2.749889 10.658836 10.943143 46 H 7.369374 6.657670 2.675478 8.636578 8.025437 47 H 11.288158 11.233570 4.665551 12.659248 12.613426 48 H 9.790282 8.865462 4.638582 11.031530 10.203236 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116595 8.889542 0.000000 24 C 7.804311 2.546449 9.844817 0.000000 25 C 2.096058 7.722289 5.704812 7.931759 0.000000 26 C 8.866472 3.040589 11.151282 1.406465 9.065509 27 C 7.928702 3.785774 9.802039 1.406135 7.695571 28 C 9.885592 4.426587 12.256480 2.431518 9.867197 29 C 9.051129 4.970837 11.038161 2.431243 8.620506 30 C 9.976757 5.237711 12.213622 2.813531 9.671278 31 C 11.193332 6.646522 13.486262 4.245916 10.733945 32 H 4.986679 4.229908 4.847640 5.704626 6.082911 33 H 3.212807 3.871119 6.152574 4.633062 3.882066 34 H 2.658149 4.642353 5.125876 6.040117 4.151326 35 H 6.441963 4.883770 5.769502 4.927683 6.570755 36 H 6.205533 5.795621 4.359811 6.424044 6.645257 37 H 7.051433 4.633137 5.967352 5.385282 7.643519 38 H 3.709966 5.718068 5.167904 5.629198 3.182079 39 H 4.733815 7.337596 3.378697 7.476986 4.359053 40 H 5.075421 8.535152 2.164661 10.006484 6.379546 41 H 5.829387 9.484964 2.145790 9.896381 5.632468 42 H 1.080850 6.991689 5.196264 8.194222 3.154959 43 H 7.673276 1.079819 9.861364 2.953569 8.536801 44 H 3.140449 8.543303 6.307218 8.497095 1.081039 45 H 9.046942 2.744150 11.396704 2.166607 9.473615 46 H 7.308772 4.047832 8.896038 2.148702 6.968487 47 H 10.748597 5.087280 13.247586 3.414328 10.790047 48 H 9.353569 5.911639 11.188426 3.414062 8.690963 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404972 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832350 6.153853 8.101088 7.535762 8.417275 33 H 5.733658 4.909771 6.823705 6.145380 7.008903 34 H 7.083220 6.476353 8.293765 7.780461 8.610063 35 H 6.262551 4.725547 7.206743 5.914081 7.064965 36 H 7.717613 6.398443 8.780433 7.641871 8.755377 37 H 6.541023 5.591914 7.645913 6.848173 7.787932 38 H 6.965604 5.254129 7.809389 6.323613 7.537073 39 H 8.870159 7.072738 9.756064 8.149007 9.442416 40 H 11.179352 10.263173 12.416471 11.595521 12.615825 41 H 11.280766 9.549390 12.217304 10.632500 11.929672 42 H 9.188362 8.482208 10.289113 9.661900 10.512511 43 H 2.932052 4.329674 4.271319 5.333229 5.317427 44 H 9.627927 8.110042 10.316023 8.910170 9.992705 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271140 0.000000 34 H 9.969286 2.632000 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559516 1.776004 37 H 9.102762 2.483431 4.864426 4.903143 1.774367 38 H 8.700178 4.050710 2.602132 3.472969 3.491864 39 H 10.592180 4.314121 4.552821 4.598603 3.559428 40 H 13.975276 4.506073 6.160859 4.660338 6.484495 41 H 13.077552 5.801476 6.627303 6.136241 5.586588 42 H 11.776153 4.948298 3.598870 2.560377 6.873851 43 H 6.655944 5.164325 4.722175 5.433222 5.936489 44 H 10.955829 7.016598 4.777118 5.203772 7.172627 45 H 4.590951 6.867869 5.948310 7.113309 6.724848 46 H 4.608234 5.582591 4.415833 5.965803 3.871715 47 H 2.679506 8.980832 7.715792 9.136456 8.224850 48 H 2.681522 8.061403 6.627389 8.296535 6.131091 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164185 4.713442 2.454636 0.000000 40 H 4.993425 6.183436 6.090259 4.956631 0.000000 41 H 4.535130 6.302389 4.815643 2.503486 4.302640 42 H 6.467757 7.226498 4.536982 5.388229 4.703642 43 H 6.827655 5.588288 6.718535 8.400804 9.375080 44 H 7.335237 8.394378 3.709958 4.758055 7.205005 45 H 8.026140 6.748348 7.500534 9.376274 11.218930 46 H 5.569774 4.982443 4.337197 6.054027 9.507586 47 H 9.765312 8.558163 8.841857 10.813942 13.319406 48 H 7.888285 7.263626 6.398448 8.119449 11.935395 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531267 7.666841 0.000000 44 H 5.920345 4.170250 9.359238 0.000000 45 H 11.718163 9.246062 2.271330 10.118327 0.000000 46 H 8.531351 7.926969 4.798470 7.359507 4.300287 47 H 13.268182 11.104855 4.721840 11.245080 2.456556 48 H 10.575607 10.055067 6.354234 8.859985 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565015708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1627 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2899 1268. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000140 -0.000000713 -0.000000587 2 9 0.000000179 -0.000000830 -0.000000262 3 9 -0.000000022 -0.000000101 -0.000000136 4 8 -0.000000009 0.000000391 0.000000075 5 7 -0.000000314 -0.000000280 0.000000871 6 7 -0.000000021 0.000000045 -0.000000281 7 7 -0.000000075 -0.000000028 0.000000727 8 7 -0.000000263 -0.000000654 0.000001416 9 7 -0.000000254 0.000001165 0.000000168 10 6 0.000000006 -0.000000133 0.000000039 11 6 0.000000105 -0.000000109 -0.000000412 12 6 -0.000000005 -0.000000526 0.000000285 13 6 -0.000000020 -0.000000064 -0.000000085 14 6 0.000000162 0.000000213 -0.000000822 15 6 0.000000260 -0.000000274 -0.000000486 16 6 0.000000133 -0.000000471 -0.000000017 17 6 -0.000000055 0.000000315 0.000000027 18 6 0.000000008 -0.000000080 -0.000000435 19 6 0.000000039 -0.000000485 -0.000000174 20 6 -0.000000048 0.000000308 0.000000020 21 6 -0.000000213 -0.000000600 0.000001009 22 6 0.000000179 -0.000000702 -0.000000441 23 6 0.000000096 -0.000000058 -0.000000127 24 6 0.000000046 0.000000135 -0.000000239 25 6 -0.000000339 -0.000000122 0.000001537 26 6 0.000000204 0.000000009 -0.000000312 27 6 -0.000000064 0.000000590 -0.000000239 28 6 -0.000000028 0.000000240 -0.000000188 29 6 -0.000000047 0.000000835 -0.000000015 30 6 -0.000000060 0.000000687 -0.000000043 31 6 0.000000097 0.000001027 -0.000000067 32 1 0.000000182 -0.000000453 -0.000000556 33 1 -0.000000049 -0.000000383 0.000000373 34 1 -0.000000033 -0.000000774 0.000000241 35 1 0.000000091 0.000000550 -0.000000646 36 1 0.000000160 0.000000306 -0.000000809 37 1 0.000000231 0.000000168 -0.000001099 38 1 -0.000000095 0.000000431 0.000000429 39 1 -0.000000089 0.000000595 0.000000153 40 1 0.000000136 -0.000000794 -0.000000233 41 1 -0.000000075 0.000000610 0.000000080 42 1 -0.000000115 -0.000000971 0.000000869 43 1 0.000000247 -0.000000826 -0.000000505 44 1 -0.000000383 0.000000145 0.000001598 45 1 0.000000129 -0.000000340 -0.000000412 46 1 -0.000000052 0.000000682 -0.000000090 47 1 0.000000041 0.000000143 -0.000000259 48 1 -0.000000141 0.000001181 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001598 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000043 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -2.27D-11 DEPred=-1.15D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.18623332D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 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R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.01176 D103 0.00401 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13079 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.472274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801154 2.573664 2 9 0 -3.571805 -1.088435 1.762074 3 9 0 -7.055757 -1.114349 -1.388144 4 8 0 -0.881493 0.248944 -1.298832 5 7 0 -2.097697 2.061157 0.693431 6 7 0 1.545450 -1.031312 0.247030 7 7 0 -1.780922 2.763222 -0.430091 8 7 0 -3.429271 3.811260 0.714030 9 7 0 8.644193 1.043172 -1.642078 10 6 0 -1.567085 -0.226785 -0.158142 11 6 0 -0.895875 -1.588491 0.252271 12 6 0 -1.417774 0.807713 0.993750 13 6 0 -3.056456 -0.467852 -0.479200 14 6 0 -0.813846 -2.555116 -0.943459 15 6 0 0.473757 -1.417740 0.869461 16 6 0 -3.985247 -0.883652 0.479318 17 6 0 -3.549059 -0.283557 -1.777165 18 6 0 2.657254 -1.002421 1.071295 19 6 0 -5.327664 -1.107730 0.209041 20 6 0 -4.888881 -0.495666 -2.100923 21 6 0 -3.082338 2.703240 1.354401 22 6 0 2.414601 -1.387446 2.368534 23 6 0 -5.757331 -0.904313 -1.097018 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610171 3.797927 -0.369599 26 6 0 5.138489 -0.616797 1.258709 27 6 0 4.007943 -0.103746 -0.816663 28 6 0 6.344636 -0.202511 0.711603 29 6 0 5.210082 0.312396 -1.373799 30 6 0 6.390329 0.267279 -0.612926 31 6 0 7.633470 0.695268 -1.181392 32 1 0 -1.542248 -2.027669 1.017395 33 1 0 -0.355614 1.018409 1.134291 34 1 0 -1.835897 0.425653 1.924257 35 1 0 -0.157222 -2.147934 -1.712960 36 1 0 -1.803880 -2.721141 -1.375113 37 1 0 -0.415028 -3.519413 -0.617077 38 1 0 -1.049490 1.210160 -1.366280 39 1 0 -2.849505 0.027235 -2.543517 40 1 0 -6.008120 -1.427821 0.988360 41 1 0 -5.258940 -0.349806 -3.109118 42 1 0 -3.501924 2.336897 2.280672 43 1 0 3.102667 -1.446920 3.198617 44 1 0 -2.616101 4.564912 -1.131403 45 1 0 5.127372 -0.983330 2.279620 46 1 0 3.094393 -0.070014 -1.398059 47 1 0 7.254711 -0.241906 1.300139 48 1 0 5.242812 0.674001 -2.395830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456570 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676224 4.288999 6.323613 0.000000 5 N 5.154889 3.637983 6.244931 2.955061 0.000000 6 N 2.575969 5.337127 8.755653 3.149412 4.799495 7 N 6.022560 4.779970 6.616442 2.808074 1.362184 8 N 7.241516 5.012556 6.467778 4.820050 2.199176 9 N 9.388879 12.859339 15.849536 9.564899 11.039886 10 C 3.913957 2.906643 5.694401 1.413340 2.498280 11 C 2.854686 3.112903 6.392176 2.404640 3.867677 12 C 3.742962 2.970782 6.415185 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432296 2.947910 14 C 3.923028 4.132482 6.421450 2.827298 5.063364 15 C 1.768805 4.155932 7.866537 3.052218 4.329675 16 C 5.260095 1.363207 3.601203 3.752051 3.504368 17 C 6.303254 3.629678 3.624705 2.761933 3.702430 18 C 2.554503 6.267835 10.020177 4.439160 5.669025 19 C 6.559977 2.344210 2.353157 4.886991 4.550732 20 C 7.441397 4.124174 2.363510 4.154149 4.704941 21 C 6.039660 3.844811 6.154965 4.231659 1.348581 22 C 1.725638 6.024472 10.191903 5.195342 5.921120 23 C 7.526502 3.603448 1.347137 5.014432 5.039112 24 C 4.000754 7.643279 11.181130 5.223400 6.599258 25 C 7.163517 5.417130 6.703068 4.055501 2.099770 26 C 4.730119 8.737565 12.488115 6.597780 7.736495 27 C 4.997736 8.066727 11.124450 4.925796 6.651769 28 C 6.107512 10.011202 13.594518 7.514160 8.740566 29 C 6.318623 9.429612 12.348548 6.092367 7.793282 30 C 6.798877 10.330668 13.539095 7.304122 8.773320 31 C 8.227312 11.721937 14.801718 8.527461 10.003811 32 H 2.781433 2.357077 6.084370 3.314283 4.139079 33 H 3.353848 3.895739 7.470157 2.605516 2.077627 34 H 3.475206 2.309143 6.371071 3.366069 2.063575 35 H 4.395667 4.985758 6.983093 2.537930 5.222318 36 H 4.792827 3.953888 5.492191 3.110952 5.218772 37 H 3.807224 4.640610 7.104798 3.857835 5.974242 38 H 5.275997 4.629494 6.440425 0.978115 2.462792 39 H 6.519096 4.506057 4.508953 2.339116 3.896137 40 H 6.953441 2.578651 2.616024 5.858762 5.248939 41 H 8.398246 5.207735 2.602850 4.774692 5.501417 42 H 5.941740 3.465072 6.164498 4.902965 2.137105 43 H 2.458085 6.836720 11.150899 6.243118 6.754727 44 H 8.099240 6.422297 7.213215 4.654512 3.141266 45 H 4.460954 8.715193 12.723926 7.101428 7.999157 46 H 4.925316 7.447270 10.203739 3.989893 5.989492 47 H 6.807331 10.869382 14.586896 8.555314 9.650893 48 H 7.140770 9.904131 12.468698 6.236279 8.083984 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635342 12.608810 0.000000 10 C 3.240263 3.009954 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566553 2.446062 3.625694 10.404143 1.555421 13 C 4.692807 3.474082 4.457980 11.854985 1.542537 14 C 3.050495 5.429871 7.079439 10.143482 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537543 4.357266 4.733540 12.950510 2.585602 17 C 5.532679 3.771443 4.794573 12.265963 2.559821 18 C 1.384325 6.010960 7.768201 6.884059 4.467456 19 C 6.873644 5.288869 5.296732 14.257131 3.879799 20 C 6.870256 4.803274 5.348273 13.628009 3.857593 21 C 6.048931 2.209456 1.325951 12.216638 3.628887 22 C 2.320137 6.531674 7.994671 7.797482 4.856444 23 C 7.426521 5.450453 5.562048 14.542822 4.347263 24 C 2.461847 6.697407 8.586079 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656268 4.163058 26 C 3.755694 7.883833 9.659755 4.843554 6.864713 27 C 2.838255 6.471469 8.542977 4.846807 5.615134 28 C 4.892333 8.724891 10.565965 3.518451 7.959420 29 C 4.226365 7.468017 9.551937 3.521238 6.906412 30 C 5.089077 8.545906 10.523553 2.596356 7.985697 31 C 6.487330 9.668075 11.648445 1.163970 9.303088 32 H 3.334677 5.010471 6.143776 10.966605 2.150741 33 H 2.933024 2.742840 4.174207 9.418352 2.165306 34 H 4.045905 3.318163 3.932661 11.087486 2.198709 35 H 2.826216 5.329316 7.218627 9.362322 2.845344 36 H 4.087161 5.565235 7.048310 11.108715 2.785481 37 H 3.283414 6.432118 8.037181 10.194964 3.518417 38 H 3.789549 1.955363 4.093503 9.699043 1.947386 39 H 5.312561 3.618572 5.026587 11.573668 2.720136 40 H 7.600211 6.119318 5.845826 15.090237 4.741281 41 H 7.617605 5.381890 5.939581 14.049544 4.727916 42 H 6.399728 3.239110 2.152531 12.829257 4.032850 43 H 3.362963 7.398801 8.745732 7.767972 5.879042 44 H 7.108889 2.106050 2.152872 11.809219 5.000803 45 H 4.118724 8.312864 9.932538 5.643974 7.164551 46 H 2.455532 5.721266 7.879302 5.665598 4.826111 47 H 5.858998 9.678180 11.441991 3.498388 8.941527 48 H 4.854202 7.586950 9.732350 3.503402 7.224497 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176880 3.117255 1.397962 3.856925 4.507791 17 C 3.586202 3.662133 1.400478 3.651909 4.947126 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457998 4.424017 2.457947 4.878292 5.847114 20 C 4.761920 4.829532 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663139 6.170618 5.464746 22 C 3.934239 4.625565 6.236000 4.770284 2.452552 23 C 5.091408 5.112152 2.804804 5.214095 6.554167 24 C 4.957893 5.563964 7.076571 5.360068 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194405 6.714463 8.378522 6.636031 4.748973 27 C 5.233978 5.791957 7.081822 5.410632 4.130384 28 C 7.386266 7.832954 9.479924 7.714781 5.997410 29 C 6.598499 7.055431 8.351333 6.685471 5.518910 30 C 7.568436 7.989990 9.476289 7.744372 6.327922 31 C 8.945428 9.309614 10.775920 9.054212 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260676 3.137705 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236626 2.422259 2.762345 3.796263 3.771562 39 H 3.774078 3.895030 2.132919 3.656861 4.977996 40 H 5.167464 5.105773 3.433306 5.655369 6.482974 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129773 2.887603 3.960045 6.446129 5.647553 43 H 4.968836 5.511732 7.240145 5.807233 3.512404 44 H 6.537438 4.479822 5.093918 7.346989 7.024443 45 H 6.384033 6.906536 8.651696 6.939511 4.881946 46 H 4.577292 5.181777 6.231816 4.653679 3.718300 47 H 8.327267 8.741143 10.466006 8.688284 6.895609 48 H 7.057959 7.474659 8.593902 7.015673 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866500 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800896 4.352642 6.837762 4.569116 5.043398 22 C 6.691861 7.346471 1.374757 8.042656 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844909 1.474388 9.298040 9.216261 25 C 4.952643 4.418288 7.270852 5.637824 5.159936 26 C 9.160853 9.208750 2.518006 10.530107 10.575913 27 C 8.135043 7.619920 2.489249 9.445296 8.997578 28 C 10.354922 10.202242 3.790253 11.718130 11.583961 29 C 9.456144 8.788653 3.771493 10.750174 10.157299 30 C 10.496200 10.022490 4.287725 11.826987 11.402490 31 C 11.842531 11.241086 5.720094 13.159601 12.612420 32 H 2.750736 3.857303 4.323177 3.978580 4.823992 33 H 4.149827 4.513290 3.628374 5.486149 5.771442 34 H 2.902040 4.139859 4.791174 4.181586 5.135330 35 H 4.588928 3.870992 4.121353 5.613339 5.026838 36 H 3.402005 3.024750 5.370347 4.186847 3.872566 37 H 4.571190 4.651744 4.315642 5.534680 5.600018 38 H 4.050797 2.940725 4.957543 5.114394 4.265028 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721615 4.830636 7.109790 4.414797 5.398652 43 H 7.612515 8.387925 2.218439 8.951150 9.636122 44 H 5.844299 4.979465 7.978430 6.428703 5.631602 45 H 9.289287 9.603523 2.749891 10.658825 10.943139 46 H 7.369387 6.657686 2.675478 8.636589 8.025451 47 H 11.288147 11.233566 4.665551 12.659238 12.613423 48 H 9.790292 8.865476 4.638583 11.031540 10.203248 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116589 8.889541 0.000000 24 C 7.804308 2.546450 9.844818 0.000000 25 C 2.096057 7.722292 5.704806 7.931758 0.000000 26 C 8.866442 3.040589 11.151278 1.406466 9.065478 27 C 7.928731 3.785777 9.802046 1.406135 7.695607 28 C 9.885566 4.426587 12.256478 2.431518 9.867171 29 C 9.051157 4.970839 11.038168 2.431243 8.620540 30 C 9.976758 5.237713 12.213624 2.813532 9.671282 31 C 11.193335 6.646524 13.486265 4.245917 10.733950 32 H 4.986677 4.229907 4.847639 5.704626 6.082909 33 H 3.212807 3.871122 6.152572 4.633059 3.882066 34 H 2.658148 4.642353 5.125872 6.040113 4.151326 35 H 6.441963 4.883770 5.769506 4.927686 6.570756 36 H 6.205531 5.795621 4.359814 6.424047 6.645255 37 H 7.051431 4.633137 5.967353 5.385287 7.643518 38 H 3.709968 5.718069 5.167908 5.629196 3.182080 39 H 4.733812 7.337600 3.378697 7.476991 4.359050 40 H 5.075416 8.535146 2.164662 10.006481 6.379541 41 H 5.829381 9.484967 2.145790 9.896386 5.632462 42 H 1.080850 6.991689 5.196258 8.194219 3.154959 43 H 7.673281 1.079819 9.861362 2.953571 8.536808 44 H 3.140449 8.543306 6.307212 8.497095 1.081039 45 H 9.046887 2.744148 11.396697 2.166607 9.473561 46 H 7.308829 4.047836 8.896050 2.148702 6.968555 47 H 10.748554 5.087279 13.247581 3.414328 10.790004 48 H 9.353618 5.911642 11.188437 3.414062 8.691022 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733633 4.909795 6.823684 6.145401 7.008903 34 H 7.083199 6.476370 8.293747 7.780477 8.610062 35 H 6.262567 4.725532 7.206756 5.914069 7.064966 36 H 7.717627 6.398431 8.780445 7.641860 8.755378 37 H 6.541048 5.591895 7.645933 6.848157 7.787935 38 H 6.965588 5.254147 7.809375 6.323629 7.537073 39 H 8.870160 7.072749 9.756065 8.149018 9.442422 40 H 11.179344 10.263177 12.416463 11.595525 12.615824 41 H 11.280768 9.549399 12.217307 10.632510 11.929679 42 H 9.188332 8.482236 10.289087 9.661926 10.512511 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627897 8.110080 10.315997 8.910207 9.992710 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271140 0.000000 34 H 9.969286 2.631999 1.779506 0.000000 35 H 8.310310 3.063919 4.262854 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559515 1.776004 37 H 9.102765 2.483430 4.864427 4.903141 1.774367 38 H 8.700178 4.050711 2.602131 3.472970 3.491865 39 H 10.592187 4.314122 4.552822 4.598602 3.559434 40 H 13.975275 4.506070 6.160857 4.660334 6.484496 41 H 13.077559 5.801477 6.627302 6.136238 5.586595 42 H 11.776155 4.948297 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722181 5.433225 5.936487 44 H 10.955837 7.016596 4.777118 5.203771 7.172628 45 H 4.590950 6.867874 5.948267 7.113271 6.724874 46 H 4.608234 5.582587 4.415882 5.965839 3.871681 47 H 2.679506 8.980835 7.715760 9.136428 8.224869 48 H 2.681522 8.061399 6.627424 8.296562 6.131068 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830395 0.000000 39 H 3.164186 4.713445 2.454639 0.000000 40 H 4.993427 6.183434 6.090262 4.956631 0.000000 41 H 4.535134 6.302393 4.815647 2.503486 4.302640 42 H 6.467756 7.226496 4.536984 5.388226 4.703636 43 H 6.827653 5.588285 6.718538 8.400808 9.375075 44 H 7.335235 8.394377 3.709959 4.758051 7.205001 45 H 8.026165 6.748391 7.500507 9.376271 11.218917 46 H 5.569748 4.982402 4.337237 6.054045 9.507596 47 H 9.765330 8.558194 8.841835 10.813941 13.319395 48 H 7.888265 7.263596 6.398476 8.119464 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273382 0.000000 43 H 10.531270 7.666845 0.000000 44 H 5.920339 4.170250 9.359246 0.000000 45 H 11.718162 9.246008 2.271322 10.118272 0.000000 46 H 8.531365 7.927022 4.798476 7.359578 4.300288 47 H 13.268182 11.104813 4.721838 11.245036 2.456555 48 H 10.575621 10.055113 6.354239 8.860049 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565984949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1628 969. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000313 -0.000000865 -0.000000579 2 9 0.000000073 -0.000000873 -0.000000170 3 9 0.000000050 -0.000000089 -0.000000118 4 8 -0.000000150 0.000000350 0.000000209 5 7 0.000000031 -0.000000402 0.000000554 6 7 0.000000231 0.000000049 -0.000000432 7 7 -0.000000471 -0.000000026 0.000001387 8 7 -0.000000411 -0.000000219 0.000001366 9 7 -0.000000051 0.000001226 0.000000071 10 6 -0.000000025 0.000000004 -0.000000013 11 6 0.000000105 -0.000000168 -0.000000515 12 6 -0.000000093 -0.000000279 0.000000397 13 6 0.000000011 -0.000000113 -0.000000006 14 6 0.000000156 0.000000260 -0.000000740 15 6 -0.000000035 -0.000000231 -0.000000383 16 6 0.000000073 -0.000000434 -0.000000324 17 6 0.000000031 0.000000293 0.000000143 18 6 0.000000244 -0.000000232 -0.000000239 19 6 0.000000136 -0.000000479 -0.000000138 20 6 0.000000001 0.000000316 -0.000000007 21 6 -0.000000006 -0.000000954 0.000001031 22 6 0.000000160 -0.000000452 -0.000000594 23 6 -0.000000018 -0.000000113 -0.000000039 24 6 0.000000034 0.000000132 -0.000000306 25 6 -0.000000144 -0.000000116 0.000001066 26 6 -0.000000137 -0.000000061 -0.000000333 27 6 -0.000000030 0.000000528 0.000000053 28 6 0.000000060 0.000000196 -0.000000080 29 6 -0.000000272 0.000000864 -0.000000114 30 6 -0.000000076 0.000000684 -0.000000087 31 6 -0.000000000 0.000001014 -0.000000006 32 1 0.000000190 -0.000000447 -0.000000614 33 1 -0.000000083 -0.000000423 0.000000377 34 1 0.000000078 -0.000000764 0.000000195 35 1 0.000000123 0.000000546 -0.000000685 36 1 0.000000169 0.000000314 -0.000000794 37 1 0.000000260 0.000000161 -0.000001109 38 1 -0.000000171 0.000000270 0.000000482 39 1 -0.000000096 0.000000619 0.000000105 40 1 0.000000123 -0.000000781 -0.000000270 41 1 -0.000000081 0.000000608 0.000000062 42 1 -0.000000149 -0.000001045 0.000000952 43 1 0.000000127 -0.000000784 -0.000000596 44 1 -0.000000420 0.000000222 0.000001592 45 1 0.000000158 -0.000000357 -0.000000495 46 1 -0.000000021 0.000000718 -0.000000078 47 1 0.000000108 0.000000119 -0.000000264 48 1 -0.000000104 0.000001216 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001592 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000059 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 3.41D-11 DEPred=-9.47D-12 R=-3.60D+00 Trust test=-3.60D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.01344423D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90972 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 -0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25020 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 -0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 -0.00001 -0.00001 3.13390 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78353 D6 -0.70596 -0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 0.00000 0.00000 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3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.846246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801136 2.573676 2 9 0 -3.571812 -1.088424 1.762079 3 9 0 -7.055754 -1.114365 -1.388149 4 8 0 -0.881492 0.248937 -1.298831 5 7 0 -2.097697 2.061162 0.693420 6 7 0 1.545450 -1.031312 0.247036 7 7 0 -1.780922 2.763220 -0.430106 8 7 0 -3.429270 3.811267 0.714008 9 7 0 8.644189 1.043179 -1.642079 10 6 0 -1.567085 -0.226786 -0.158139 11 6 0 -0.895875 -1.588489 0.252282 12 6 0 -1.417776 0.807719 0.993748 13 6 0 -3.056456 -0.467856 -0.479197 14 6 0 -0.813845 -2.555121 -0.943442 15 6 0 0.473756 -1.417735 0.869471 16 6 0 -3.985250 -0.883651 0.479320 17 6 0 -3.549056 -0.283571 -1.777166 18 6 0 2.657255 -1.002418 1.071299 19 6 0 -5.327665 -1.107732 0.209041 20 6 0 -4.888876 -0.495683 -2.100926 21 6 0 -3.082339 2.703250 1.354386 22 6 0 2.414601 -1.387430 2.368543 23 6 0 -5.757329 -0.904325 -1.097021 24 6 0 3.950185 -0.573005 0.507603 25 6 0 -2.610169 3.797926 -0.369621 26 6 0 5.138502 -0.616867 1.258685 27 6 0 4.007929 -0.103679 -0.816637 28 6 0 6.344649 -0.202579 0.711578 29 6 0 5.210067 0.312466 -1.373775 30 6 0 6.390327 0.267282 -0.612926 31 6 0 7.633467 0.695274 -1.181393 32 1 0 -1.542248 -2.027664 1.017408 33 1 0 -0.355616 1.018415 1.134288 34 1 0 -1.835899 0.425665 1.924256 35 1 0 -0.157222 -2.147942 -1.712946 36 1 0 -1.803879 -2.721150 -1.375095 37 1 0 -0.415025 -3.519415 -0.617056 38 1 0 -1.049493 1.210152 -1.366285 39 1 0 -2.849500 0.027218 -2.543518 40 1 0 -6.008123 -1.427819 0.988360 41 1 0 -5.258932 -0.349832 -3.109123 42 1 0 -3.501925 2.336912 2.280658 43 1 0 3.102667 -1.446889 3.198627 44 1 0 -2.616098 4.564907 -1.131429 45 1 0 5.127397 -0.983462 2.279574 46 1 0 3.094369 -0.069896 -1.398015 47 1 0 7.254735 -0.242029 1.300094 48 1 0 5.242785 0.674125 -2.395786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456578 0.000000 3 F 8.782203 4.697069 0.000000 4 O 4.676223 4.289000 6.323612 0.000000 5 N 5.154889 3.637985 6.244936 2.955060 0.000000 6 N 2.575969 5.337133 8.755652 3.149411 4.799498 7 N 6.022559 4.779971 6.616447 2.808074 1.362183 8 N 7.241517 5.012558 6.467789 4.820050 2.199176 9 N 9.388878 12.859342 15.849532 9.564896 11.039880 10 C 3.913957 2.906645 5.694401 1.413339 2.498280 11 C 2.854687 3.112906 6.392175 2.404639 3.867678 12 C 3.742963 2.970785 6.415188 2.419866 1.457260 13 C 5.059764 2.382019 4.151933 2.432295 2.947912 14 C 3.923029 4.132484 6.421446 2.827298 5.063364 15 C 1.768805 4.155937 7.866537 3.052217 4.329675 16 C 5.260099 1.363208 3.601203 3.752050 3.504371 17 C 6.303254 3.629678 3.624705 2.761931 3.702433 18 C 2.554503 6.267842 10.020177 4.439159 5.669028 19 C 6.559981 2.344210 2.353157 4.886990 4.550737 20 C 7.441398 4.124174 2.363510 4.154147 4.704945 21 C 6.039661 3.844813 6.154974 4.231658 1.348581 22 C 1.725638 6.024479 10.191904 5.195340 5.921119 23 C 7.526505 3.603447 1.347137 5.014431 5.039117 24 C 4.000753 7.643284 11.181128 5.223399 6.599260 25 C 7.163517 5.417132 6.703075 4.055500 2.099770 26 C 4.730118 8.737582 12.488118 6.597790 7.736533 27 C 4.997734 8.066720 11.124441 4.925778 6.651728 28 C 6.107511 10.011217 13.594521 7.514168 8.740598 29 C 6.318622 9.429605 12.348538 6.092351 7.793243 30 C 6.798875 10.330672 13.539091 7.304119 8.773317 31 C 8.227311 11.721940 14.801714 8.527458 10.003806 32 H 2.781434 2.357081 6.084370 3.314283 4.139080 33 H 3.353847 3.895742 7.470159 2.605515 2.077627 34 H 3.475207 2.309147 6.371075 3.366068 2.063576 35 H 4.395668 4.985759 6.983087 2.537929 5.222317 36 H 4.792828 3.953889 5.492186 3.110953 5.218773 37 H 3.807224 4.640614 7.104796 3.857834 5.974243 38 H 5.275997 4.629493 6.440421 0.978115 2.462790 39 H 6.519094 4.506057 4.508953 2.339115 3.896140 40 H 6.953447 2.578651 2.616023 5.858762 5.248943 41 H 8.398246 5.207735 2.602850 4.774690 5.501421 42 H 5.941741 3.465074 6.164508 4.902963 2.137105 43 H 2.458085 6.836726 11.150901 6.243114 6.754722 44 H 8.099240 6.422299 7.213222 4.654512 3.141266 45 H 4.460954 8.715219 12.723933 7.101446 7.999225 46 H 4.925313 7.447251 10.203725 3.989858 5.989412 47 H 6.807331 10.869403 14.586902 8.555329 9.650945 48 H 7.140768 9.904117 12.468684 6.236255 8.083919 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958195 2.263724 0.000000 9 N 7.633109 10.635335 12.608801 0.000000 10 C 3.240264 3.009955 4.531472 10.396394 0.000000 11 C 2.504106 4.492920 5.982361 10.076066 1.572642 12 C 3.566556 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474083 4.457984 11.854982 1.542536 14 C 3.050492 5.429871 7.079440 10.143483 2.570062 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537545 4.357268 4.733544 12.950510 2.585603 17 C 5.532676 3.771446 4.794579 12.265958 2.559820 18 C 1.384324 6.010961 7.768204 6.884059 4.467457 19 C 6.873645 5.288872 5.296739 14.257130 3.879800 20 C 6.870253 4.803278 5.348282 13.628003 3.857593 21 C 6.048934 2.209455 1.325951 12.216631 3.628888 22 C 2.320137 6.531672 7.994671 7.797480 4.856443 23 C 7.426520 5.450457 5.562058 14.542818 4.347264 24 C 2.461847 6.697408 8.586081 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656258 4.163058 26 C 3.755691 7.883871 9.659801 4.843555 6.864725 27 C 2.838257 6.471422 8.542927 4.846807 5.615119 28 C 4.892331 8.724924 10.566004 3.518451 7.959430 29 C 4.226367 7.467973 9.551889 3.521239 6.906399 30 C 5.089077 8.545901 10.523548 2.596356 7.985696 31 C 6.487331 9.668069 11.648438 1.163970 9.303086 32 H 3.334678 5.010472 6.143778 10.966606 2.150741 33 H 2.933028 2.742840 4.174207 9.418350 2.165306 34 H 4.045909 3.318163 3.932662 11.087484 2.198709 35 H 2.826214 5.329314 7.218626 9.362324 2.845344 36 H 4.087159 5.565236 7.048313 11.108717 2.785482 37 H 3.283409 6.432118 8.037182 10.194964 3.518417 38 H 3.789551 1.955362 4.093501 9.699042 1.947385 39 H 5.312557 3.618575 5.026592 11.573662 2.720136 40 H 7.600213 6.119321 5.845833 15.090237 4.741282 41 H 7.617601 5.381894 5.939590 14.049537 4.727915 42 H 6.399731 3.239110 2.152532 12.829251 4.032850 43 H 3.362962 7.398794 8.745726 7.767969 5.879040 44 H 7.108890 2.106050 2.152872 11.809208 5.000804 45 H 4.118718 8.312933 9.932621 5.643975 7.164572 46 H 2.455537 5.721176 7.879208 5.665598 4.826082 47 H 5.858996 9.678234 11.442057 3.498389 8.941543 48 H 4.854205 7.586875 9.732267 3.503402 7.224475 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117257 1.397962 3.856925 4.507793 17 C 3.586201 3.662135 1.400478 3.651905 4.947124 18 C 3.693102 4.459651 5.944433 4.303324 2.231790 19 C 4.457999 4.424020 2.457947 4.878291 5.847115 20 C 4.761918 4.829534 2.447150 4.710300 6.199296 21 C 4.941080 2.548306 3.663142 6.170619 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091407 5.112155 2.804804 5.214091 6.554167 24 C 4.957893 5.563968 7.076570 5.360065 3.595841 25 C 5.686742 3.495985 4.290464 6.627010 6.184583 26 C 6.194401 6.714493 8.378531 6.636009 4.748971 27 C 5.233980 5.791926 7.081810 5.410651 4.130385 28 C 7.386264 7.832979 9.479931 7.714763 5.997409 29 C 6.598501 7.055404 8.351321 6.685488 5.518911 30 C 7.568435 7.989990 9.476287 7.744371 6.327921 31 C 8.945428 9.309612 10.775918 9.054213 7.741596 32 H 1.093659 2.838213 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479494 4.158977 2.587047 34 H 2.781359 1.089329 2.839847 4.260678 3.137707 35 H 2.172721 4.201323 3.570767 1.090451 2.756849 36 H 2.180768 4.267718 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038338 1.093366 2.723372 38 H 3.236626 2.422259 2.762343 3.796262 3.771562 39 H 3.774076 3.895031 2.132920 3.656857 4.977993 40 H 5.167465 5.105776 3.433306 5.655368 6.482977 41 H 5.645315 5.738289 3.432396 5.414081 7.059274 42 H 5.129774 2.887603 3.960047 6.446129 5.647554 43 H 4.968837 5.511728 7.240144 5.807235 3.512404 44 H 6.537438 4.479823 5.093920 7.346989 7.024443 45 H 6.384025 6.906588 8.651712 6.939474 4.881941 46 H 4.577298 5.181716 6.231793 4.653720 3.718303 47 H 8.327263 8.741182 10.466018 8.688258 6.895607 48 H 7.057963 7.474614 8.593884 7.015703 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866497 0.000000 19 C 1.387567 2.790647 8.032031 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800900 4.352647 6.837766 4.569123 5.043405 22 C 6.691864 7.346469 1.374756 8.042659 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941563 7.844906 1.474387 9.298041 9.216257 25 C 4.952647 4.418292 7.270854 5.637829 5.159942 26 C 9.160864 9.208753 2.518005 10.530116 10.575915 27 C 8.135033 7.619908 2.489248 9.445287 8.997566 28 C 10.354931 10.202245 3.790253 11.718138 11.583962 29 C 9.456135 8.788641 3.771492 10.750165 10.157288 30 C 10.496201 10.022486 4.287724 11.826987 11.402485 31 C 11.842531 11.241081 5.720094 13.159600 12.612415 32 H 2.750738 3.857302 4.323177 3.978581 4.823991 33 H 4.149829 4.513290 3.628378 5.486151 5.771443 34 H 2.902044 4.139861 4.791178 4.181591 5.135333 35 H 4.588927 3.870987 4.121350 5.613336 5.026831 36 H 3.402004 3.024747 5.370345 4.186845 3.872562 37 H 4.571192 4.651741 4.315637 5.534680 5.600015 38 H 4.050794 2.940722 4.957546 5.114391 4.265024 39 H 3.355168 1.083173 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415447 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721619 4.830641 7.109794 4.414805 5.398659 43 H 7.612518 8.387922 2.218438 8.951153 9.636120 44 H 5.844302 4.979470 7.978431 6.428708 5.631609 45 H 9.289306 9.603531 2.749889 10.658840 10.943145 46 H 7.369368 6.657665 2.675478 8.636572 8.025433 47 H 11.288162 11.233573 4.665551 12.659251 12.613428 48 H 9.790277 8.865458 4.638582 11.031525 10.203232 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116597 8.889543 0.000000 24 C 7.804311 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704813 7.931759 0.000000 26 C 8.866485 3.040589 11.151283 1.406465 9.065522 27 C 7.928687 3.785773 9.802036 1.406135 7.695555 28 C 9.885602 4.426587 12.256482 2.431518 9.867208 29 C 9.051115 4.970836 11.038158 2.431243 8.620490 30 C 9.976755 5.237711 12.213621 2.813531 9.671276 31 C 11.193330 6.646522 13.486262 4.245917 10.733943 32 H 4.986680 4.229908 4.847639 5.704626 6.082911 33 H 3.212807 3.871121 6.152574 4.633063 3.882066 34 H 2.658149 4.642355 5.125876 6.040117 4.151326 35 H 6.441963 4.883769 5.769501 4.927683 6.570755 36 H 6.205533 5.795620 4.359810 6.424044 6.645257 37 H 7.051433 4.633136 5.967351 5.385281 7.643518 38 H 3.709966 5.718069 5.167904 5.629199 3.182079 39 H 4.733816 7.337597 3.378697 7.476986 4.359054 40 H 5.075423 8.535152 2.164661 10.006484 6.379546 41 H 5.829389 9.484964 2.145790 9.896381 5.632470 42 H 1.080850 6.991690 5.196266 8.194222 3.154959 43 H 7.673276 1.079819 9.861364 2.953569 8.536801 44 H 3.140450 8.543304 6.307219 8.497095 1.081040 45 H 9.046965 2.744151 11.396706 2.166606 9.473639 46 H 7.308745 4.047831 8.896034 2.148702 6.968457 47 H 10.748614 5.087280 13.247589 3.414328 10.790066 48 H 9.353546 5.911638 11.188423 3.414062 8.690936 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832349 6.153853 8.101087 7.535763 8.417275 33 H 5.733668 4.909759 6.823713 6.145369 7.008902 34 H 7.083229 6.476344 8.293771 7.780453 8.610062 35 H 6.262545 4.725554 7.206738 5.914088 7.064966 36 H 7.717607 6.398449 8.780428 7.641876 8.755378 37 H 6.541013 5.591924 7.645905 6.848182 7.787933 38 H 6.965612 5.254120 7.809395 6.323605 7.537073 39 H 8.870161 7.072735 9.756066 8.149005 9.442415 40 H 11.179354 10.263170 12.416472 11.595518 12.615824 41 H 11.280766 9.549388 12.217305 10.632498 11.929672 42 H 9.188374 8.482195 10.289123 9.661887 10.512509 43 H 2.932053 4.329672 4.271319 5.333228 5.317427 44 H 9.627941 8.110026 10.316035 8.910153 9.992703 45 H 1.084772 3.407895 2.133094 3.877270 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411409 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969285 2.632001 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559517 1.776005 37 H 9.102764 2.483431 4.864426 4.903143 1.774367 38 H 8.700177 4.050710 2.602133 3.472969 3.491864 39 H 10.592180 4.314120 4.552822 4.598603 3.559428 40 H 13.975276 4.506072 6.160859 4.660339 6.484494 41 H 13.077552 5.801475 6.627303 6.136241 5.586587 42 H 11.776151 4.948298 3.598869 2.560377 6.873851 43 H 6.655944 5.164325 4.722175 5.433223 5.936489 44 H 10.955827 7.016598 4.777118 5.203772 7.172626 45 H 4.590951 6.867866 5.948329 7.113324 6.724836 46 H 4.608235 5.582593 4.415810 5.965786 3.871731 47 H 2.679506 8.980831 7.715805 9.136467 8.224842 48 H 2.681522 8.061404 6.627372 8.296522 6.131102 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164184 4.713441 2.454636 0.000000 40 H 4.993424 6.183436 6.090259 4.956631 0.000000 41 H 4.535129 6.302388 4.815643 2.503486 4.302640 42 H 6.467758 7.226498 4.536982 5.388230 4.703643 43 H 6.827655 5.588287 6.718535 8.400804 9.375080 44 H 7.335237 8.394377 3.709958 4.758056 7.205005 45 H 8.026130 6.748330 7.500546 9.376277 11.218934 46 H 5.569786 4.982462 4.337179 6.054022 9.507581 47 H 9.765305 8.558151 8.841867 10.813945 13.319409 48 H 7.888294 7.263641 6.398434 8.119445 11.935390 41 42 43 44 45 41 H 0.000000 42 H 6.273389 0.000000 43 H 10.531267 7.666841 0.000000 44 H 5.920346 4.170251 9.359238 0.000000 45 H 11.718164 9.246085 2.271333 10.118352 0.000000 46 H 8.531348 7.926945 4.798468 7.359476 4.300287 47 H 13.268183 11.104872 4.721841 11.245100 2.456557 48 H 10.575604 10.055046 6.354232 8.859956 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6565112095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3163 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000074 -0.000000696 -0.000000585 2 9 0.000000173 -0.000000831 -0.000000261 3 9 -0.000000010 -0.000000098 -0.000000131 4 8 0.000000009 0.000000356 0.000000049 5 7 -0.000000356 -0.000000327 0.000000992 6 7 -0.000000116 0.000000018 -0.000000221 7 7 0.000000007 0.000000007 0.000000569 8 7 -0.000000168 -0.000000789 0.000001403 9 7 -0.000000310 0.000001149 0.000000193 10 6 0.000000046 -0.000000171 0.000000051 11 6 0.000000123 -0.000000105 -0.000000374 12 6 0.000000030 -0.000000593 0.000000262 13 6 -0.000000004 -0.000000040 -0.000000122 14 6 0.000000179 0.000000204 -0.000000839 15 6 0.000000346 -0.000000267 -0.000000554 16 6 0.000000103 -0.000000490 0.000000072 17 6 -0.000000098 0.000000321 -0.000000026 18 6 -0.000000054 -0.000000031 -0.000000535 19 6 0.000000019 -0.000000485 -0.000000181 20 6 -0.000000064 0.000000300 0.000000037 21 6 -0.000000306 -0.000000441 0.000000966 22 6 0.000000184 -0.000000757 -0.000000384 23 6 0.000000111 -0.000000047 -0.000000162 24 6 0.000000079 0.000000145 -0.000000244 25 6 -0.000000462 -0.000000040 0.000001659 26 6 0.000000278 0.000000036 -0.000000340 27 6 -0.000000034 0.000000610 -0.000000296 28 6 -0.000000037 0.000000272 -0.000000276 29 6 0.000000054 0.000000825 0.000000053 30 6 -0.000000103 0.000000678 -0.000000033 31 6 0.000000060 0.000001009 -0.000000050 32 1 0.000000185 -0.000000452 -0.000000548 33 1 -0.000000020 -0.000000372 0.000000375 34 1 -0.000000051 -0.000000781 0.000000248 35 1 0.000000084 0.000000551 -0.000000637 36 1 0.000000154 0.000000303 -0.000000812 37 1 0.000000223 0.000000175 -0.000001098 38 1 -0.000000103 0.000000466 0.000000438 39 1 -0.000000072 0.000000600 0.000000157 40 1 0.000000140 -0.000000794 -0.000000231 41 1 -0.000000073 0.000000609 0.000000090 42 1 -0.000000095 -0.000000960 0.000000836 43 1 0.000000294 -0.000000834 -0.000000460 44 1 -0.000000370 0.000000114 0.000001610 45 1 0.000000124 -0.000000342 -0.000000378 46 1 -0.000000057 0.000000675 -0.000000091 47 1 0.000000026 0.000000151 -0.000000267 48 1 -0.000000142 0.000001168 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001659 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000060 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -2.86D-11 DEPred=-1.85D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.08904123D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67083 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90972 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 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 0.000258 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.990218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801158 2.573662 2 9 0 -3.571805 -1.088434 1.762075 3 9 0 -7.055758 -1.114346 -1.388142 4 8 0 -0.881493 0.248942 -1.298833 5 7 0 -2.097695 2.061157 0.693431 6 7 0 1.545450 -1.031312 0.247030 7 7 0 -1.780920 2.763222 -0.430092 8 7 0 -3.429269 3.811260 0.714029 9 7 0 8.644191 1.043176 -1.642076 10 6 0 -1.567085 -0.226786 -0.158142 11 6 0 -0.895876 -1.588492 0.252271 12 6 0 -1.417773 0.807712 0.993750 13 6 0 -3.056456 -0.467853 -0.479199 14 6 0 -0.813847 -2.555117 -0.943459 15 6 0 0.473756 -1.417742 0.869461 16 6 0 -3.985247 -0.883652 0.479318 17 6 0 -3.549060 -0.283557 -1.777165 18 6 0 2.657254 -1.002423 1.071294 19 6 0 -5.327664 -1.107728 0.209042 20 6 0 -4.888881 -0.495665 -2.100923 21 6 0 -3.082336 2.703240 1.354400 22 6 0 2.414601 -1.387450 2.368533 23 6 0 -5.757332 -0.904311 -1.097017 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610169 3.797927 -0.369600 26 6 0 5.138488 -0.616794 1.258710 27 6 0 4.007943 -0.103747 -0.816663 28 6 0 6.344635 -0.202507 0.711604 29 6 0 5.210082 0.312396 -1.373799 30 6 0 6.390328 0.267281 -0.612926 31 6 0 7.633470 0.695272 -1.181391 32 1 0 -1.542248 -2.027670 1.017395 33 1 0 -0.355613 1.018407 1.134290 34 1 0 -1.835896 0.425653 1.924256 35 1 0 -0.157223 -2.147935 -1.712960 36 1 0 -1.803881 -2.721142 -1.375113 37 1 0 -0.415030 -3.519415 -0.617077 38 1 0 -1.049489 1.210159 -1.366280 39 1 0 -2.849505 0.027235 -2.543516 40 1 0 -6.008120 -1.427819 0.988362 41 1 0 -5.258941 -0.349805 -3.109117 42 1 0 -3.501922 2.336898 2.280671 43 1 0 3.102667 -1.446926 3.198616 44 1 0 -2.616098 4.564912 -1.131404 45 1 0 5.127371 -0.983325 2.279622 46 1 0 3.094393 -0.070017 -1.398060 47 1 0 7.254710 -0.241900 1.300141 48 1 0 5.242811 0.674000 -2.395830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456571 0.000000 3 F 8.782200 4.697070 0.000000 4 O 4.676225 4.288999 6.323613 0.000000 5 N 5.154891 3.637983 6.244930 2.955061 0.000000 6 N 2.575968 5.337127 8.755653 3.149411 4.799494 7 N 6.022562 4.779970 6.616442 2.808075 1.362184 8 N 7.241519 5.012556 6.467777 4.820050 2.199176 9 N 9.388879 12.859338 15.849536 9.564898 11.039882 10 C 3.913958 2.906643 5.694401 1.413340 2.498280 11 C 2.854686 3.112903 6.392176 2.404640 3.867677 12 C 3.742964 2.970783 6.415185 2.419867 1.457261 13 C 5.059763 2.382019 4.151933 2.432295 2.947910 14 C 3.923027 4.132482 6.421450 2.827298 5.063364 15 C 1.768805 4.155932 7.866537 3.052218 4.329675 16 C 5.260095 1.363207 3.601203 3.752051 3.504368 17 C 6.303254 3.629678 3.624705 2.761932 3.702430 18 C 2.554503 6.267835 10.020177 4.439160 5.669024 19 C 6.559977 2.344210 2.353157 4.886991 4.550732 20 C 7.441398 4.124174 2.363510 4.154149 4.704941 21 C 6.039662 3.844810 6.154964 4.231659 1.348581 22 C 1.725638 6.024472 10.191903 5.195343 5.921121 23 C 7.526503 3.603448 1.347137 5.014432 5.039111 24 C 4.000754 7.643278 11.181130 5.223400 6.599256 25 C 7.163519 5.417130 6.703068 4.055501 2.099770 26 C 4.730119 8.737564 12.488115 6.597779 7.736491 27 C 4.997736 8.066727 11.124450 4.925795 6.651767 28 C 6.107512 10.011201 13.594518 7.514159 8.740563 29 C 6.318624 9.429611 12.348548 6.092366 7.793279 30 C 6.798877 10.330667 13.539095 7.304121 8.773317 31 C 8.227313 11.721936 14.801719 8.527460 10.003807 32 H 2.781432 2.357077 6.084370 3.314283 4.139079 33 H 3.353851 3.895739 7.470157 2.605516 2.077627 34 H 3.475208 2.309143 6.371071 3.366068 2.063575 35 H 4.395666 4.985758 6.983094 2.537930 5.222318 36 H 4.792826 3.953889 5.492192 3.110952 5.218772 37 H 3.807222 4.640610 7.104799 3.857835 5.974242 38 H 5.275998 4.629494 6.440425 0.978115 2.462792 39 H 6.519096 4.506057 4.508953 2.339116 3.896137 40 H 6.953441 2.578651 2.616024 5.858762 5.248939 41 H 8.398246 5.207735 2.602850 4.774692 5.501416 42 H 5.941742 3.465072 6.164497 4.902965 2.137105 43 H 2.458085 6.836721 11.150900 6.243120 6.754729 44 H 8.099243 6.422297 7.213214 4.654512 3.141266 45 H 4.460954 8.715192 12.723926 7.101427 7.999153 46 H 4.925316 7.447270 10.203739 3.989893 5.989492 47 H 6.807331 10.869381 14.586896 8.555313 9.650888 48 H 7.140771 9.904131 12.468698 6.236279 8.083982 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958190 2.263725 0.000000 9 N 7.633109 10.635338 12.608805 0.000000 10 C 3.240262 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566551 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474082 4.457980 11.854984 1.542537 14 C 3.050496 5.429872 7.079439 10.143484 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537542 4.357266 4.733539 12.950510 2.585602 17 C 5.532678 3.771443 4.794572 12.265963 2.559821 18 C 1.384325 6.010959 7.768200 6.884060 4.467456 19 C 6.873644 5.288869 5.296731 14.257131 3.879799 20 C 6.870256 4.803274 5.348273 13.628009 3.857593 21 C 6.048929 2.209456 1.325951 12.216634 3.628887 22 C 2.320137 6.531675 7.994672 7.797483 4.856444 23 C 7.426521 5.450452 5.562048 14.542822 4.347263 24 C 2.461847 6.697405 8.586076 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656263 4.163058 26 C 3.755694 7.883829 9.659751 4.843555 6.864712 27 C 2.838255 6.471467 8.542975 4.846807 5.615133 28 C 4.892333 8.724888 10.565961 3.518451 7.959419 29 C 4.226365 7.468015 9.551935 3.521239 6.906412 30 C 5.089078 8.545902 10.523549 2.596356 7.985696 31 C 6.487331 9.668071 11.648441 1.163970 9.303087 32 H 3.334677 5.010472 6.143776 10.966606 2.150741 33 H 2.933022 2.742840 4.174207 9.418349 2.165306 34 H 4.045903 3.318163 3.932661 11.087484 2.198708 35 H 2.826217 5.329316 7.218627 9.362324 2.845344 36 H 4.087162 5.565235 7.048310 11.108717 2.785481 37 H 3.283416 6.432118 8.037181 10.194967 3.518417 38 H 3.789547 1.955363 4.093503 9.699040 1.947386 39 H 5.312561 3.618572 5.026587 11.573668 2.720136 40 H 7.600211 6.119318 5.845826 15.090237 4.741281 41 H 7.617605 5.381890 5.939580 14.049544 4.727916 42 H 6.399726 3.239110 2.152531 12.829253 4.032850 43 H 3.362963 7.398803 8.745735 7.767972 5.879043 44 H 7.108887 2.106050 2.152872 11.809214 5.000803 45 H 4.118725 8.312861 9.932533 5.643974 7.164550 46 H 2.455532 5.721266 7.879302 5.665598 4.826111 47 H 5.858999 9.678175 11.441986 3.498389 8.941526 48 H 4.854202 7.586948 9.732348 3.503402 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176880 3.117255 1.397962 3.856926 4.507791 17 C 3.586203 3.662133 1.400478 3.651909 4.947126 18 C 3.693103 4.459646 5.944433 4.303328 2.231790 19 C 4.457999 4.424017 2.457947 4.878293 5.847114 20 C 4.761920 4.829532 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663139 6.170617 5.464746 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112152 2.804804 5.214095 6.554167 24 C 4.957893 5.563963 7.076570 5.360069 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194405 6.714460 8.378521 6.636032 4.748974 27 C 5.233978 5.791955 7.081821 5.410633 4.130384 28 C 7.386267 7.832951 9.479923 7.714782 5.997410 29 C 6.598499 7.055429 8.351332 6.685472 5.518910 30 C 7.568436 7.989988 9.476288 7.744373 6.327922 31 C 8.945428 9.309612 10.775920 9.054214 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260676 3.137704 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236626 2.422259 2.762346 3.796263 3.771562 39 H 3.774078 3.895029 2.132919 3.656861 4.977996 40 H 5.167464 5.105773 3.433306 5.655370 6.482975 41 H 5.645317 5.738287 3.432396 5.414087 7.059277 42 H 5.129773 2.887603 3.960044 6.446129 5.647553 43 H 4.968836 5.511733 7.240146 5.807232 3.512404 44 H 6.537438 4.479822 5.093918 7.346989 7.024443 45 H 6.384033 6.906533 8.651696 6.939513 4.881946 46 H 4.577292 5.181776 6.231816 4.653679 3.718300 47 H 8.327268 8.741140 10.466005 8.688286 6.895609 48 H 7.057959 7.474658 8.593901 7.015674 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866500 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800896 4.352642 6.837761 4.569116 5.043397 22 C 6.691861 7.346471 1.374757 8.042656 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844909 1.474388 9.298040 9.216261 25 C 4.952643 4.418288 7.270851 5.637823 5.159936 26 C 9.160852 9.208749 2.518006 10.530107 10.575913 27 C 8.135042 7.619920 2.489249 9.445296 8.997578 28 C 10.354921 10.202242 3.790254 11.718130 11.583960 29 C 9.456144 8.788653 3.771493 10.750173 10.157299 30 C 10.496200 10.022490 4.287725 11.826987 11.402490 31 C 11.842531 11.241086 5.720094 13.159601 12.612420 32 H 2.750736 3.857303 4.323177 3.978580 4.823992 33 H 4.149827 4.513290 3.628373 5.486149 5.771442 34 H 2.902040 4.139859 4.791173 4.181586 5.135330 35 H 4.588929 3.870993 4.121353 5.613340 5.026839 36 H 3.402006 3.024750 5.370348 4.186848 3.872567 37 H 4.571191 4.651744 4.315643 5.534680 5.600019 38 H 4.050797 2.940726 4.957543 5.114394 4.265028 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845017 2.168451 8.975962 3.404313 1.083824 42 H 3.721615 4.830636 7.109789 4.414797 5.398651 43 H 7.612516 8.387925 2.218439 8.951150 9.636122 44 H 5.844299 4.979465 7.978429 6.428703 5.631602 45 H 9.289287 9.603523 2.749891 10.658824 10.943139 46 H 7.369387 6.657686 2.675478 8.636589 8.025451 47 H 11.288146 11.233565 4.665551 12.659238 12.613423 48 H 9.790292 8.865475 4.638583 11.031539 10.203248 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116588 8.889541 0.000000 24 C 7.804306 2.546450 9.844818 0.000000 25 C 2.096057 7.722293 5.704806 7.931756 0.000000 26 C 8.866438 3.040589 11.151278 1.406466 9.065474 27 C 7.928730 3.785777 9.802045 1.406135 7.695605 28 C 9.885562 4.426587 12.256477 2.431518 9.867167 29 C 9.051155 4.970839 11.038168 2.431243 8.620537 30 C 9.976755 5.237713 12.213624 2.813532 9.671278 31 C 11.193331 6.646524 13.486265 4.245917 10.733946 32 H 4.986677 4.229907 4.847639 5.704626 6.082909 33 H 3.212807 3.871123 6.152572 4.633057 3.882066 34 H 2.658148 4.642353 5.125871 6.040111 4.151326 35 H 6.441963 4.883769 5.769507 4.927687 6.570756 36 H 6.205531 5.795620 4.359815 6.424047 6.645255 37 H 7.051431 4.633136 5.967353 5.385289 7.643518 38 H 3.709968 5.718070 5.167908 5.629195 3.182081 39 H 4.733811 7.337600 3.378697 7.476990 4.359049 40 H 5.075415 8.535147 2.164662 10.006481 6.379541 41 H 5.829381 9.484967 2.145790 9.896386 5.632462 42 H 1.080850 6.991690 5.196257 8.194217 3.154959 43 H 7.673283 1.079819 9.861363 2.953571 8.536810 44 H 3.140449 8.543308 6.307212 8.497093 1.081039 45 H 9.046883 2.744147 11.396697 2.166607 9.473556 46 H 7.308829 4.047836 8.896050 2.148702 6.968554 47 H 10.748550 5.087279 13.247581 3.414328 10.789999 48 H 9.353616 5.911642 11.188437 3.414062 8.691020 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733629 4.909793 6.823681 6.145399 7.008900 34 H 7.083196 6.476369 8.293744 7.780475 8.610060 35 H 6.262568 4.725533 7.206758 5.914069 7.064968 36 H 7.717629 6.398432 8.780446 7.641861 8.755380 37 H 6.541050 5.591897 7.645936 6.848159 7.787938 38 H 6.965586 5.254146 7.809372 6.323627 7.537071 39 H 8.870159 7.072749 9.756065 8.149018 9.442421 40 H 11.179343 10.263177 12.416462 11.595525 12.615823 41 H 11.280767 9.549400 12.217307 10.632510 11.929679 42 H 9.188328 8.482234 10.289083 9.661924 10.512508 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627893 8.110078 10.315992 8.910205 9.992706 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969284 2.631999 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761369 0.000000 36 H 10.038576 2.504686 4.730625 4.559515 1.776004 37 H 9.102767 2.483430 4.864427 4.903141 1.774367 38 H 8.700176 4.050711 2.602131 3.472969 3.491865 39 H 10.592187 4.314122 4.552821 4.598601 3.559435 40 H 13.975275 4.506071 6.160856 4.660334 6.484497 41 H 13.077560 5.801477 6.627302 6.136238 5.586596 42 H 11.776152 4.948297 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722183 5.433226 5.936486 44 H 10.955832 7.016596 4.777118 5.203771 7.172628 45 H 4.590951 6.867874 5.948263 7.113269 6.724876 46 H 4.608234 5.582587 4.415882 5.965838 3.871681 47 H 2.679506 8.980835 7.715757 9.136425 8.224871 48 H 2.681522 8.061399 6.627422 8.296560 6.131068 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830394 0.000000 39 H 3.164186 4.713445 2.454639 0.000000 40 H 4.993428 6.183435 6.090262 4.956631 0.000000 41 H 4.535135 6.302393 4.815647 2.503487 4.302640 42 H 6.467756 7.226496 4.536984 5.388226 4.703635 43 H 6.827653 5.588284 6.718540 8.400809 9.375075 44 H 7.335235 8.394377 3.709959 4.758051 7.205000 45 H 8.026167 6.748394 7.500505 9.376271 11.218917 46 H 5.569748 4.982402 4.337236 6.054045 9.507596 47 H 9.765332 8.558197 8.841832 10.813940 13.319395 48 H 7.888265 7.263598 6.398475 8.119464 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531270 7.666847 0.000000 44 H 5.920339 4.170250 9.359249 0.000000 45 H 11.718162 9.246004 2.271321 10.118268 0.000000 46 H 8.531365 7.927022 4.798476 7.359578 4.300288 47 H 13.268182 11.104808 4.721838 11.245030 2.456555 48 H 10.575621 10.055111 6.354240 8.860047 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566084889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3497 3255. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1315. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1630 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000350 -0.000000904 -0.000000573 2 9 0.000000106 -0.000000885 -0.000000108 3 9 0.000000137 -0.000000075 -0.000000098 4 8 -0.000000145 0.000000341 0.000000216 5 7 0.000000123 -0.000000570 0.000000572 6 7 0.000000320 0.000000072 -0.000000460 7 7 -0.000000450 0.000000043 0.000001336 8 7 -0.000000293 -0.000000224 0.000001240 9 7 0.000000079 0.000001270 0.000000013 10 6 0.000000018 0.000000029 -0.000000056 11 6 0.000000111 -0.000000168 -0.000000523 12 6 -0.000000079 -0.000000318 0.000000417 13 6 0.000000078 -0.000000116 0.000000112 14 6 0.000000139 0.000000276 -0.000000704 15 6 -0.000000130 -0.000000219 -0.000000352 16 6 -0.000000037 -0.000000444 -0.000000411 17 6 -0.000000021 0.000000291 0.000000065 18 6 0.000000304 -0.000000279 -0.000000188 19 6 0.000000137 -0.000000468 -0.000000193 20 6 -0.000000030 0.000000307 0.000000016 21 6 -0.000000120 -0.000000796 0.000001039 22 6 0.000000159 -0.000000385 -0.000000654 23 6 -0.000000070 -0.000000130 -0.000000002 24 6 -0.000000015 0.000000129 -0.000000335 25 6 -0.000000289 -0.000000062 0.000001155 26 6 -0.000000157 -0.000000067 -0.000000333 27 6 0.000000008 0.000000526 0.000000098 28 6 0.000000120 0.000000235 -0.000000157 29 6 -0.000000239 0.000000869 -0.000000102 30 6 -0.000000015 0.000000696 -0.000000107 31 6 -0.000000279 0.000000923 0.000000121 32 1 0.000000170 -0.000000448 -0.000000622 33 1 -0.000000089 -0.000000418 0.000000372 34 1 0.000000078 -0.000000758 0.000000212 35 1 0.000000138 0.000000550 -0.000000705 36 1 0.000000159 0.000000312 -0.000000799 37 1 0.000000268 0.000000155 -0.000001110 38 1 -0.000000181 0.000000267 0.000000484 39 1 -0.000000082 0.000000626 0.000000087 40 1 0.000000136 -0.000000774 -0.000000284 41 1 -0.000000069 0.000000611 0.000000065 42 1 -0.000000147 -0.000001094 0.000000989 43 1 0.000000100 -0.000000780 -0.000000613 44 1 -0.000000401 0.000000180 0.000001612 45 1 0.000000155 -0.000000348 -0.000000496 46 1 -0.000000019 0.000000705 -0.000000083 47 1 0.000000076 0.000000127 -0.000000265 48 1 -0.000000108 0.000001192 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001612 RMS 0.000000474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000062 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 5.00D-12 DEPred=-1.99D-11 R=-2.51D-01 Trust test=-2.51D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.49831819D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67083 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13250 D84 -0.00825 0.00000 0.00000 0.00000 0.00000 -0.00825 D85 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D86 -3.13631 0.00000 0.00000 0.00001 0.00001 -3.13630 D87 3.13825 0.00000 0.00000 -0.00000 -0.00000 3.13825 D88 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D89 -3.05555 0.00000 0.00000 0.00005 0.00005 -3.05550 D90 0.08702 0.00000 0.00000 0.00005 0.00005 0.08707 D91 0.09066 0.00000 0.00000 0.00005 0.00005 0.09071 D92 -3.04996 0.00000 0.00000 0.00005 0.00005 -3.04991 D93 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D96 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D97 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D98 -0.00231 -0.00000 0.00000 0.00000 0.00000 -0.00231 D99 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D100 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D101 -3.13662 0.00000 0.00000 0.00000 0.00000 -3.13662 D102 0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.028270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801146 2.573671 2 9 0 -3.571811 -1.088428 1.762078 3 9 0 -7.055755 -1.114359 -1.388147 4 8 0 -0.881493 0.248938 -1.298831 5 7 0 -2.097695 2.061160 0.693424 6 7 0 1.545450 -1.031313 0.247034 7 7 0 -1.780919 2.763221 -0.430101 8 7 0 -3.429267 3.811266 0.714014 9 7 0 8.644188 1.043181 -1.642078 10 6 0 -1.567085 -0.226786 -0.158139 11 6 0 -0.895876 -1.588490 0.252278 12 6 0 -1.417774 0.807717 0.993748 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813846 -2.555120 -0.943448 15 6 0 0.473756 -1.417738 0.869468 16 6 0 -3.985249 -0.883651 0.479319 17 6 0 -3.549057 -0.283567 -1.777165 18 6 0 2.657254 -1.002420 1.071298 19 6 0 -5.327665 -1.107731 0.209041 20 6 0 -4.888878 -0.495677 -2.100925 21 6 0 -3.082336 2.703248 1.354390 22 6 0 2.414601 -1.387437 2.368539 23 6 0 -5.757330 -0.904320 -1.097020 24 6 0 3.950184 -0.573005 0.507603 25 6 0 -2.610167 3.797927 -0.369614 26 6 0 5.138497 -0.616843 1.258693 27 6 0 4.007933 -0.103702 -0.816646 28 6 0 6.344644 -0.202554 0.711587 29 6 0 5.210071 0.312443 -1.373783 30 6 0 6.390326 0.267282 -0.612926 31 6 0 7.633467 0.695275 -1.181392 32 1 0 -1.542249 -2.027667 1.017404 33 1 0 -0.355615 1.018412 1.134289 34 1 0 -1.835898 0.425661 1.924257 35 1 0 -0.157223 -2.147940 -1.712951 36 1 0 -1.803880 -2.721148 -1.375101 37 1 0 -0.415027 -3.519416 -0.617063 38 1 0 -1.049492 1.210153 -1.366283 39 1 0 -2.849502 0.027223 -2.543517 40 1 0 -6.008122 -1.427819 0.988360 41 1 0 -5.258935 -0.349823 -3.109121 42 1 0 -3.501923 2.336909 2.280662 43 1 0 3.102667 -1.446902 3.198623 44 1 0 -2.616095 4.564909 -1.131422 45 1 0 5.127388 -0.983417 2.279590 46 1 0 3.094376 -0.069936 -1.398030 47 1 0 7.254726 -0.241985 1.300110 48 1 0 5.242793 0.674084 -2.395801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456577 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676225 4.289000 6.323612 0.000000 5 N 5.154891 3.637986 6.244935 2.955060 0.000000 6 N 2.575969 5.337132 8.755652 3.149412 4.799496 7 N 6.022561 4.779972 6.616447 2.808074 1.362183 8 N 7.241520 5.012560 6.467788 4.820050 2.199176 9 N 9.388878 12.859341 15.849533 9.564896 11.039878 10 C 3.913958 2.906645 5.694401 1.413339 2.498280 11 C 2.854687 3.112906 6.392176 2.404639 3.867678 12 C 3.742965 2.970785 6.415187 2.419867 1.457260 13 C 5.059764 2.382019 4.151933 2.432295 2.947912 14 C 3.923027 4.132484 6.421447 2.827298 5.063364 15 C 1.768805 4.155937 7.866537 3.052217 4.329675 16 C 5.260099 1.363208 3.601203 3.752050 3.504371 17 C 6.303254 3.629678 3.624705 2.761931 3.702432 18 C 2.554503 6.267841 10.020177 4.439160 5.669027 19 C 6.559981 2.344210 2.353157 4.886990 4.550737 20 C 7.441399 4.124174 2.363510 4.154147 4.704945 21 C 6.039664 3.844814 6.154972 4.231658 1.348581 22 C 1.725638 6.024477 10.191904 5.195341 5.921120 23 C 7.526505 3.603447 1.347137 5.014431 5.039116 24 C 4.000753 7.643283 11.181129 5.223399 6.599258 25 C 7.163519 5.417133 6.703075 4.055500 2.099770 26 C 4.730118 8.737577 12.488117 6.597786 7.736518 27 C 4.997735 8.066723 11.124443 4.925784 6.651739 28 C 6.107511 10.011212 13.594520 7.514165 8.740585 29 C 6.318622 9.429608 12.348541 6.092356 7.793253 30 C 6.798875 10.330671 13.539092 7.304119 8.773315 31 C 8.227312 11.721939 14.801715 8.527459 10.003804 32 H 2.781434 2.357081 6.084370 3.314283 4.139081 33 H 3.353849 3.895742 7.470159 2.605516 2.077626 34 H 3.475210 2.309147 6.371075 3.366068 2.063576 35 H 4.395667 4.985760 6.983089 2.537929 5.222317 36 H 4.792827 3.953890 5.492188 3.110952 5.218773 37 H 3.807222 4.640614 7.104797 3.857834 5.974243 38 H 5.275999 4.629494 6.440422 0.978115 2.462790 39 H 6.519095 4.506057 4.508953 2.339115 3.896139 40 H 6.953446 2.578651 2.616023 5.858762 5.248943 41 H 8.398246 5.207735 2.602850 4.774690 5.501420 42 H 5.941744 3.465075 6.164506 4.902964 2.137105 43 H 2.458085 6.836725 11.150901 6.243116 6.754724 44 H 8.099242 6.422301 7.213222 4.654511 3.141266 45 H 4.460954 8.715211 12.723931 7.101440 7.999200 46 H 4.925314 7.447258 10.203729 3.989869 5.989437 47 H 6.807331 10.869397 14.586900 8.555324 9.650924 48 H 7.140769 9.904122 12.468688 6.236262 8.083937 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635332 12.608798 0.000000 10 C 3.240263 3.009955 4.531472 10.396393 0.000000 11 C 2.504106 4.492920 5.982361 10.076066 1.572642 12 C 3.566555 2.446062 3.625695 10.404139 1.555421 13 C 4.692807 3.474084 4.457984 11.854982 1.542537 14 C 3.050493 5.429871 7.079440 10.143483 2.570062 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537544 4.357269 4.733545 12.950510 2.585603 17 C 5.532677 3.771446 4.794578 12.265959 2.559821 18 C 1.384324 6.010960 7.768202 6.884059 4.467457 19 C 6.873645 5.288873 5.296739 14.257130 3.879800 20 C 6.870254 4.803277 5.348281 13.628004 3.857593 21 C 6.048933 2.209455 1.325951 12.216629 3.628888 22 C 2.320136 6.531672 7.994671 7.797481 4.856444 23 C 7.426521 5.450457 5.562057 14.542819 4.347264 24 C 2.461847 6.697405 8.586078 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656255 4.163059 26 C 3.755692 7.883856 9.659782 4.843555 6.864721 27 C 2.838256 6.471435 8.542940 4.846807 5.615123 28 C 4.892332 8.724910 10.565987 3.518451 7.959426 29 C 4.226366 7.467984 9.551901 3.521239 6.906403 30 C 5.089077 8.545899 10.523545 2.596356 7.985696 31 C 6.487330 9.668066 11.648435 1.163970 9.303086 32 H 3.334678 5.010473 6.143779 10.966606 2.150741 33 H 2.933026 2.742840 4.174207 9.418348 2.165306 34 H 4.045907 3.318163 3.932662 11.087483 2.198709 35 H 2.826215 5.329314 7.218626 9.362324 2.845344 36 H 4.087160 5.565236 7.048313 11.108717 2.785482 37 H 3.283411 6.432118 8.037182 10.194965 3.518417 38 H 3.789550 1.955362 4.093501 9.699040 1.947385 39 H 5.312558 3.618574 5.026591 11.573663 2.720136 40 H 7.600213 6.119321 5.845834 15.090237 4.741282 41 H 7.617602 5.381894 5.939588 14.049538 4.727915 42 H 6.399729 3.239110 2.152532 12.829249 4.032850 43 H 3.362962 7.398796 8.745729 7.767970 5.879041 44 H 7.108888 2.106050 2.152872 11.809204 5.000804 45 H 4.118720 8.312908 9.932591 5.643975 7.164565 46 H 2.455535 5.721204 7.879237 5.665598 4.826091 47 H 5.858997 9.678212 11.442030 3.498389 8.941537 48 H 4.854204 7.586896 9.732290 3.503402 7.224481 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176881 3.117257 1.397962 3.856925 4.507793 17 C 3.586201 3.662134 1.400478 3.651907 4.947124 18 C 3.693102 4.459649 5.944433 4.303325 2.231790 19 C 4.457999 4.424020 2.457947 4.878292 5.847115 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941080 2.548306 3.663142 6.170619 5.464747 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112155 2.804804 5.214093 6.554167 24 C 4.957893 5.563965 7.076570 5.360066 3.595841 25 C 5.686742 3.495986 4.290464 6.627010 6.184583 26 C 6.194402 6.714481 8.378527 6.636017 4.748972 27 C 5.233979 5.791935 7.081813 5.410645 4.130385 28 C 7.386265 7.832969 9.479928 7.714770 5.997409 29 C 6.598500 7.055411 8.351324 6.685482 5.518911 30 C 7.568435 7.989988 9.476287 7.744372 6.327921 31 C 8.945428 9.309610 10.775918 9.054213 7.741596 32 H 1.093659 2.838213 2.639252 2.157247 2.111439 33 H 2.804597 1.091937 3.479494 4.158977 2.587047 34 H 2.781360 1.089330 2.839846 4.260678 3.137706 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796262 3.771562 39 H 3.774077 3.895030 2.132920 3.656858 4.977994 40 H 5.167465 5.105776 3.433306 5.655369 6.482977 41 H 5.645315 5.738288 3.432396 5.414083 7.059275 42 H 5.129774 2.887603 3.960047 6.446130 5.647554 43 H 4.968837 5.511730 7.240145 5.807234 3.512404 44 H 6.537438 4.479823 5.093921 7.346989 7.024443 45 H 6.384028 6.906569 8.651706 6.939487 4.881943 46 H 4.577295 5.181735 6.231800 4.653706 3.718301 47 H 8.327265 8.741167 10.466014 8.688268 6.895608 48 H 7.057961 7.474627 8.593889 7.015693 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866498 0.000000 19 C 1.387567 2.790647 8.032031 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800901 4.352646 6.837764 4.569123 5.043403 22 C 6.691864 7.346470 1.374756 8.042659 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844907 1.474387 9.298041 9.216258 25 C 4.952648 4.418292 7.270852 5.637829 5.159942 26 C 9.160860 9.208751 2.518005 10.530113 10.575914 27 C 8.135036 7.619911 2.489248 9.445290 8.997570 28 C 10.354928 10.202243 3.790253 11.718135 11.583961 29 C 9.456138 8.788644 3.771492 10.750168 10.157291 30 C 10.496200 10.022486 4.287724 11.826987 11.402486 31 C 11.842531 11.241082 5.720094 13.159600 12.612415 32 H 2.750738 3.857302 4.323177 3.978581 4.823991 33 H 4.149829 4.513290 3.628376 5.486151 5.771443 34 H 2.902044 4.139860 4.791177 4.181590 5.135333 35 H 4.588928 3.870988 4.121351 5.613338 5.026833 36 H 3.402005 3.024748 5.370346 4.186846 3.872564 37 H 4.571192 4.651742 4.315639 5.534681 5.600016 38 H 4.050795 2.940722 4.957545 5.114391 4.265025 39 H 3.355168 1.083173 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415447 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721620 4.830640 7.109792 4.414804 5.398657 43 H 7.612517 8.387923 2.218438 8.951153 9.636121 44 H 5.844303 4.979470 7.978430 6.428709 5.631608 45 H 9.289300 9.603528 2.749889 10.658835 10.943143 46 H 7.369374 6.657671 2.675478 8.636578 8.025438 47 H 11.288157 11.233570 4.665551 12.659247 12.613426 48 H 9.790282 8.865462 4.638582 11.031529 10.203237 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116596 8.889542 0.000000 24 C 7.804308 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704812 7.931756 0.000000 26 C 8.866468 3.040589 11.151281 1.406465 9.065504 27 C 7.928700 3.785774 9.802039 1.406135 7.695569 28 C 9.885587 4.426587 12.256480 2.431518 9.867192 29 C 9.051126 4.970837 11.038161 2.431243 8.620502 30 C 9.976752 5.237712 12.213622 2.813531 9.671273 31 C 11.193327 6.646523 13.486262 4.245917 10.733940 32 H 4.986680 4.229908 4.847639 5.704626 6.082911 33 H 3.212807 3.871121 6.152574 4.633060 3.882066 34 H 2.658149 4.642354 5.125875 6.040115 4.151326 35 H 6.441963 4.883769 5.769503 4.927684 6.570754 36 H 6.205533 5.795620 4.359812 6.424045 6.645257 37 H 7.051433 4.633136 5.967352 5.385283 7.643518 38 H 3.709966 5.718070 5.167905 5.629198 3.182079 39 H 4.733814 7.337598 3.378697 7.476987 4.359053 40 H 5.075423 8.535151 2.164661 10.006483 6.379547 41 H 5.829387 9.484965 2.145790 9.896382 5.632468 42 H 1.080850 6.991690 5.196265 8.194220 3.154959 43 H 7.673278 1.079819 9.861364 2.953569 8.536804 44 H 3.140449 8.543305 6.307219 8.497092 1.081039 45 H 9.046937 2.744150 11.396703 2.166607 9.473610 46 H 7.308771 4.047832 8.896039 2.148702 6.968487 47 H 10.748591 5.087280 13.247586 3.414328 10.790041 48 H 9.353566 5.911639 11.188427 3.414062 8.690960 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101088 7.535762 8.417275 33 H 5.733655 4.909769 6.823701 6.145378 7.008899 34 H 7.083217 6.476351 8.293762 7.780460 8.610060 35 H 6.262553 4.725547 7.206745 5.914081 7.064967 36 H 7.717614 6.398443 8.780434 7.641871 8.755378 37 H 6.541025 5.591914 7.645915 6.848174 7.787935 38 H 6.965603 5.254128 7.809387 6.323612 7.537072 39 H 8.870160 7.072739 9.756065 8.149008 9.442416 40 H 11.179351 10.263172 12.416469 11.595520 12.615824 41 H 11.280766 9.549391 12.217305 10.632501 11.929673 42 H 9.188358 8.482207 10.289108 9.661897 10.512507 43 H 2.932052 4.329674 4.271319 5.333230 5.317428 44 H 9.627922 8.110040 10.316017 8.910166 9.992700 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411409 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969283 2.632001 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559517 1.776004 37 H 9.102765 2.483431 4.864426 4.903143 1.774367 38 H 8.700176 4.050710 2.602132 3.472969 3.491864 39 H 10.592181 4.314121 4.552821 4.598603 3.559429 40 H 13.975275 4.506073 6.160859 4.660338 6.484495 41 H 13.077553 5.801476 6.627303 6.136241 5.586589 42 H 11.776149 4.948299 3.598870 2.560377 6.873851 43 H 6.655945 5.164324 4.722177 5.433224 5.936488 44 H 10.955824 7.016598 4.777118 5.203772 7.172626 45 H 4.590951 6.867869 5.948307 7.113305 6.724850 46 H 4.608234 5.582591 4.415832 5.965803 3.871714 47 H 2.679506 8.980832 7.715788 9.136452 8.224852 48 H 2.681522 8.061402 6.627387 8.296533 6.131090 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830393 0.000000 39 H 3.164184 4.713442 2.454636 0.000000 40 H 4.993426 6.183436 6.090259 4.956631 0.000000 41 H 4.535131 6.302390 4.815643 2.503486 4.302640 42 H 6.467758 7.226498 4.536982 5.388229 4.703643 43 H 6.827654 5.588286 6.718537 8.400805 9.375079 44 H 7.335237 8.394377 3.709958 4.758055 7.205006 45 H 8.026142 6.748352 7.500533 9.376274 11.218929 46 H 5.569773 4.982442 4.337197 6.054029 9.507586 47 H 9.765314 8.558167 8.841855 10.813943 13.319405 48 H 7.888285 7.263626 6.398447 8.119450 11.935394 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531268 7.666843 0.000000 44 H 5.920345 4.170250 9.359241 0.000000 45 H 11.718163 9.246057 2.271329 10.118322 0.000000 46 H 8.531353 7.926969 4.798471 7.359507 4.300287 47 H 13.268183 11.104849 4.721840 11.245074 2.456556 48 H 10.575609 10.055065 6.354235 8.859982 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564622176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1627 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3401 458. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 -0.000000637 -0.000000557 2 9 0.000000165 -0.000000820 -0.000000329 3 9 -0.000000050 -0.000000105 -0.000000140 4 8 0.000000009 0.000000378 0.000000082 5 7 -0.000000410 -0.000000196 0.000000905 6 7 -0.000000146 0.000000051 -0.000000286 7 7 -0.000000025 -0.000000052 0.000000697 8 7 -0.000000270 -0.000000750 0.000001527 9 7 -0.000000326 0.000001138 0.000000201 10 6 0.000000001 -0.000000155 0.000000032 11 6 0.000000129 -0.000000142 -0.000000399 12 6 -0.000000013 -0.000000530 0.000000287 13 6 -0.000000052 -0.000000055 -0.000000116 14 6 0.000000176 0.000000215 -0.000000836 15 6 0.000000375 -0.000000322 -0.000000534 16 6 0.000000191 -0.000000475 0.000000103 17 6 -0.000000062 0.000000316 0.000000016 18 6 -0.000000098 -0.000000031 -0.000000540 19 6 0.000000049 -0.000000491 -0.000000141 20 6 -0.000000011 0.000000317 0.000000013 21 6 -0.000000229 -0.000000594 0.000001018 22 6 0.000000167 -0.000000803 -0.000000343 23 6 0.000000091 -0.000000051 -0.000000179 24 6 0.000000122 0.000000153 -0.000000215 25 6 -0.000000319 -0.000000115 0.000001498 26 6 0.000000295 0.000000027 -0.000000306 27 6 -0.000000044 0.000000618 -0.000000323 28 6 -0.000000032 0.000000288 -0.000000308 29 6 0.000000099 0.000000838 0.000000033 30 6 -0.000000062 0.000000683 -0.000000035 31 6 0.000000025 0.000001006 -0.000000034 32 1 0.000000174 -0.000000448 -0.000000549 33 1 -0.000000017 -0.000000390 0.000000376 34 1 -0.000000032 -0.000000787 0.000000232 35 1 0.000000081 0.000000541 -0.000000633 36 1 0.000000163 0.000000307 -0.000000804 37 1 0.000000226 0.000000186 -0.000001100 38 1 -0.000000107 0.000000451 0.000000430 39 1 -0.000000099 0.000000594 0.000000161 40 1 0.000000125 -0.000000797 -0.000000227 41 1 -0.000000077 0.000000609 0.000000083 42 1 -0.000000085 -0.000000949 0.000000805 43 1 0.000000284 -0.000000834 -0.000000461 44 1 -0.000000382 0.000000170 0.000001574 45 1 0.000000119 -0.000000348 -0.000000405 46 1 -0.000000074 0.000000678 -0.000000090 47 1 0.000000017 0.000000143 -0.000000269 48 1 -0.000000150 0.000001169 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001574 RMS 0.000000472 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 0.000000060 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -7.73D-12 DEPred=-1.03D-11 R= 7.52D-01 Trust test= 7.52D-01 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.68952922D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A59 2.25020 0.00000 0.00000 0.00000 0.00000 2.25021 A60 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 0.00000 0.00000 2.12819 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A71 2.07239 0.00000 0.00000 -0.00000 -0.00000 2.07239 A72 2.10990 -0.00000 0.00000 0.00000 0.00000 2.10990 A73 2.07277 0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 0.00000 0.00000 0.00001 0.00001 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99645 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 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0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.216845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801158 2.573662 2 9 0 -3.571805 -1.088435 1.762074 3 9 0 -7.055758 -1.114346 -1.388142 4 8 0 -0.881493 0.248943 -1.298833 5 7 0 -2.097695 2.061156 0.693432 6 7 0 1.545450 -1.031312 0.247029 7 7 0 -1.780921 2.763222 -0.430091 8 7 0 -3.429269 3.811260 0.714031 9 7 0 8.644192 1.043175 -1.642076 10 6 0 -1.567085 -0.226786 -0.158143 11 6 0 -0.895876 -1.588492 0.252270 12 6 0 -1.417773 0.807712 0.993750 13 6 0 -3.056456 -0.467852 -0.479200 14 6 0 -0.813847 -2.555117 -0.943460 15 6 0 0.473756 -1.417742 0.869460 16 6 0 -3.985247 -0.883652 0.479318 17 6 0 -3.549060 -0.283556 -1.777165 18 6 0 2.657254 -1.002422 1.071294 19 6 0 -5.327664 -1.107729 0.209042 20 6 0 -4.888882 -0.495664 -2.100923 21 6 0 -3.082336 2.703239 1.354402 22 6 0 2.414600 -1.387451 2.368533 23 6 0 -5.757332 -0.904311 -1.097017 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610169 3.797927 -0.369598 26 6 0 5.138487 -0.616789 1.258711 27 6 0 4.007944 -0.103752 -0.816665 28 6 0 6.344634 -0.202502 0.711606 29 6 0 5.210083 0.312390 -1.373801 30 6 0 6.390328 0.267280 -0.612926 31 6 0 7.633470 0.695270 -1.181391 32 1 0 -1.542248 -2.027670 1.017394 33 1 0 -0.355613 1.018407 1.134290 34 1 0 -1.835896 0.425652 1.924256 35 1 0 -0.157223 -2.147935 -1.712961 36 1 0 -1.803881 -2.721142 -1.375114 37 1 0 -0.415030 -3.519414 -0.617079 38 1 0 -1.049489 1.210160 -1.366280 39 1 0 -2.849506 0.027237 -2.543517 40 1 0 -6.008120 -1.427820 0.988361 41 1 0 -5.258942 -0.349804 -3.109117 42 1 0 -3.501921 2.336897 2.280673 43 1 0 3.102667 -1.446927 3.198615 44 1 0 -2.616099 4.564912 -1.131401 45 1 0 5.127369 -0.983316 2.279625 46 1 0 3.094395 -0.070026 -1.398064 47 1 0 7.254708 -0.241891 1.300145 48 1 0 5.242813 0.673990 -2.395834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456570 0.000000 3 F 8.782199 4.697070 0.000000 4 O 4.676225 4.288999 6.323613 0.000000 5 N 5.154890 3.637983 6.244930 2.955061 0.000000 6 N 2.575969 5.337126 8.755653 3.149412 4.799493 7 N 6.022561 4.779970 6.616442 2.808075 1.362184 8 N 7.241517 5.012556 6.467778 4.820051 2.199176 9 N 9.388879 12.859338 15.849537 9.564899 11.039883 10 C 3.913957 2.906643 5.694401 1.413340 2.498280 11 C 2.854686 3.112902 6.392176 2.404640 3.867677 12 C 3.742963 2.970782 6.415185 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432295 2.947910 14 C 3.923027 4.132481 6.421450 2.827298 5.063364 15 C 1.768805 4.155931 7.866537 3.052218 4.329675 16 C 5.260095 1.363207 3.601203 3.752051 3.504368 17 C 6.303254 3.629678 3.624705 2.761933 3.702430 18 C 2.554503 6.267834 10.020177 4.439160 5.669024 19 C 6.559976 2.344210 2.353158 4.886991 4.550732 20 C 7.441398 4.124174 2.363510 4.154149 4.704941 21 C 6.039661 3.844811 6.154965 4.231659 1.348581 22 C 1.725638 6.024471 10.191903 5.195343 5.921120 23 C 7.526502 3.603448 1.347137 5.014432 5.039111 24 C 4.000754 7.643277 11.181130 5.223400 6.599256 25 C 7.163518 5.417130 6.703068 4.055501 2.099770 26 C 4.730119 8.737562 12.488114 6.597778 7.736489 27 C 4.997736 8.066727 11.124450 4.925797 6.651771 28 C 6.107512 10.011200 13.594518 7.514158 8.740561 29 C 6.318624 9.429612 12.348548 6.092368 7.793283 30 C 6.798877 10.330667 13.539095 7.304121 8.773318 31 C 8.227313 11.721936 14.801719 8.527461 10.003808 32 H 2.781432 2.357077 6.084370 3.314283 4.139079 33 H 3.353850 3.895739 7.470157 2.605516 2.077627 34 H 3.475207 2.309143 6.371071 3.366068 2.063575 35 H 4.395666 4.985757 6.983094 2.537930 5.222318 36 H 4.792827 3.953888 5.492192 3.110952 5.218772 37 H 3.807222 4.640610 7.104799 3.857835 5.974242 38 H 5.275998 4.629494 6.440425 0.978115 2.462792 39 H 6.519096 4.506057 4.508953 2.339116 3.896137 40 H 6.953440 2.578652 2.616024 5.858762 5.248939 41 H 8.398246 5.207735 2.602850 4.774692 5.501416 42 H 5.941740 3.465072 6.164498 4.902965 2.137105 43 H 2.458085 6.836720 11.150899 6.243120 6.754728 44 H 8.099242 6.422298 7.213215 4.654512 3.141266 45 H 4.460954 8.715190 12.723926 7.101426 7.999148 46 H 4.925316 7.447271 10.203740 3.989896 5.989498 47 H 6.807331 10.869379 14.586895 8.555312 9.650885 48 H 7.140771 9.904132 12.468699 6.236281 8.083988 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958190 2.263725 0.000000 9 N 7.633109 10.635339 12.608806 0.000000 10 C 3.240262 3.009955 4.531471 10.396395 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566551 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474082 4.457980 11.854984 1.542537 14 C 3.050496 5.429871 7.079439 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537542 4.357266 4.733540 12.950510 2.585602 17 C 5.532679 3.771443 4.794573 12.265963 2.559821 18 C 1.384325 6.010959 7.768200 6.884060 4.467456 19 C 6.873644 5.288869 5.296732 14.257131 3.879799 20 C 6.870256 4.803273 5.348273 13.628010 3.857593 21 C 6.048929 2.209456 1.325951 12.216634 3.628887 22 C 2.320137 6.531674 7.994671 7.797483 4.856444 23 C 7.426521 5.450452 5.562048 14.542822 4.347263 24 C 2.461847 6.697405 8.586076 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656265 4.163058 26 C 3.755695 7.883827 9.659747 4.843554 6.864711 27 C 2.838255 6.471471 8.542979 4.846807 5.615135 28 C 4.892333 8.724886 10.565958 3.518451 7.959419 29 C 4.226365 7.468018 9.551939 3.521239 6.906413 30 C 5.089078 8.545903 10.523549 2.596356 7.985697 31 C 6.487331 9.668072 11.648442 1.163970 9.303087 32 H 3.334677 5.010471 6.143775 10.966606 2.150741 33 H 2.933022 2.742840 4.174207 9.418350 2.165306 34 H 4.045903 3.318163 3.932661 11.087484 2.198708 35 H 2.826217 5.329316 7.218627 9.362324 2.845344 36 H 4.087162 5.565235 7.048310 11.108717 2.785481 37 H 3.283416 6.432118 8.037181 10.194966 3.518417 38 H 3.789547 1.955363 4.093503 9.699041 1.947386 39 H 5.312561 3.618571 5.026587 11.573669 2.720136 40 H 7.600211 6.119318 5.845826 15.090237 4.741281 41 H 7.617605 5.381890 5.939580 14.049545 4.727916 42 H 6.399726 3.239110 2.152531 12.829254 4.032850 43 H 3.362963 7.398803 8.745734 7.767973 5.879043 44 H 7.108887 2.106050 2.152872 11.809216 5.000803 45 H 4.118725 8.312856 9.932527 5.643974 7.164549 46 H 2.455531 5.721273 7.879309 5.665598 4.826114 47 H 5.858999 9.678172 11.441981 3.498389 8.941524 48 H 4.854202 7.586954 9.732355 3.503402 7.224498 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176880 3.117255 1.397962 3.856925 4.507790 17 C 3.586203 3.662133 1.400478 3.651910 4.947126 18 C 3.693103 4.459646 5.944433 4.303328 2.231790 19 C 4.457998 4.424017 2.457947 4.878293 5.847114 20 C 4.761920 4.829532 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663139 6.170618 5.464746 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112152 2.804804 5.214095 6.554167 24 C 4.957893 5.563963 7.076570 5.360069 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194405 6.714458 8.378521 6.636034 4.748974 27 C 5.233978 5.791958 7.081822 5.410631 4.130384 28 C 7.386267 7.832950 9.479922 7.714783 5.997410 29 C 6.598499 7.055432 8.351333 6.685471 5.518910 30 C 7.568436 7.989988 9.476288 7.744373 6.327922 31 C 8.945428 9.309612 10.775920 9.054214 7.741596 32 H 1.093659 2.838212 2.639252 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260676 3.137704 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236626 2.422259 2.762346 3.796263 3.771562 39 H 3.774078 3.895029 2.132919 3.656862 4.977996 40 H 5.167464 5.105773 3.433306 5.655369 6.482974 41 H 5.645317 5.738286 3.432396 5.414087 7.059277 42 H 5.129773 2.887603 3.960045 6.446129 5.647552 43 H 4.968836 5.511733 7.240146 5.807232 3.512404 44 H 6.537438 4.479822 5.093918 7.346989 7.024443 45 H 6.384034 6.906529 8.651695 6.939516 4.881947 46 H 4.577292 5.181781 6.231818 4.653676 3.718300 47 H 8.327268 8.741137 10.466004 8.688288 6.895609 48 H 7.057958 7.474662 8.593903 7.015672 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866500 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800896 4.352642 6.837760 4.569116 5.043397 22 C 6.691860 7.346471 1.374757 8.042655 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844909 1.474388 9.298039 9.216261 25 C 4.952644 4.418288 7.270850 5.637824 5.159936 26 C 9.160851 9.208749 2.518006 10.530106 10.575913 27 C 8.135043 7.619921 2.489249 9.445296 8.997579 28 C 10.354920 10.202242 3.790254 11.718129 11.583960 29 C 9.456144 8.788654 3.771493 10.750174 10.157300 30 C 10.496200 10.022490 4.287725 11.826987 11.402491 31 C 11.842531 11.241086 5.720094 13.159601 12.612420 32 H 2.750736 3.857303 4.323177 3.978580 4.823992 33 H 4.149827 4.513290 3.628372 5.486149 5.771442 34 H 2.902040 4.139858 4.791172 4.181586 5.135330 35 H 4.588929 3.870993 4.121353 5.613340 5.026839 36 H 3.402006 3.024751 5.370348 4.186848 3.872567 37 H 4.571191 4.651744 4.315643 5.534680 5.600019 38 H 4.050797 2.940726 4.957543 5.114394 4.265028 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676205 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721615 4.830636 7.109788 4.414797 5.398651 43 H 7.612515 8.387925 2.218439 8.951150 9.636122 44 H 5.844299 4.979465 7.978429 6.428703 5.631602 45 H 9.289285 9.603522 2.749891 10.658823 10.943139 46 H 7.369388 6.657688 2.675478 8.636591 8.025453 47 H 11.288145 11.233565 4.665551 12.659237 12.613423 48 H 9.790293 8.865477 4.638583 11.031541 10.203250 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116588 8.889541 0.000000 24 C 7.804305 2.546450 9.844818 0.000000 25 C 2.096058 7.722293 5.704806 7.931756 0.000000 26 C 8.866435 3.040588 11.151277 1.406466 9.065471 27 C 7.928733 3.785777 9.802046 1.406135 7.695609 28 C 9.885559 4.426587 12.256477 2.431518 9.867164 29 C 9.051158 4.970839 11.038168 2.431243 8.620541 30 C 9.976755 5.237713 12.213624 2.813532 9.671278 31 C 11.193332 6.646524 13.486265 4.245917 10.733947 32 H 4.986677 4.229907 4.847639 5.704626 6.082909 33 H 3.212807 3.871122 6.152572 4.633057 3.882066 34 H 2.658148 4.642353 5.125871 6.040111 4.151326 35 H 6.441963 4.883769 5.769507 4.927687 6.570756 36 H 6.205531 5.795620 4.359815 6.424048 6.645255 37 H 7.051431 4.633136 5.967353 5.385289 7.643518 38 H 3.709968 5.718070 5.167908 5.629195 3.182081 39 H 4.733811 7.337600 3.378697 7.476991 4.359049 40 H 5.075416 8.535146 2.164662 10.006481 6.379541 41 H 5.829381 9.484967 2.145790 9.896387 5.632462 42 H 1.080850 6.991689 5.196258 8.194216 3.154959 43 H 7.673282 1.079819 9.861362 2.953571 8.536810 44 H 3.140449 8.543307 6.307212 8.497093 1.081040 45 H 9.046877 2.744147 11.396696 2.166607 9.473551 46 H 7.308835 4.047836 8.896052 2.148702 6.968562 47 H 10.748545 5.087279 13.247580 3.414328 10.789994 48 H 9.353621 5.911642 11.188438 3.414062 8.691027 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733627 4.909796 6.823679 6.145401 7.008900 34 H 7.083194 6.476371 8.293743 7.780477 8.610060 35 H 6.262570 4.725531 7.206759 5.914068 7.064968 36 H 7.717630 6.398430 8.780447 7.641859 8.755379 37 H 6.541052 5.591894 7.645938 6.848156 7.787937 38 H 6.965584 5.254148 7.809371 6.323630 7.537072 39 H 8.870159 7.072750 9.756065 8.149020 9.442422 40 H 11.179342 10.263177 12.416462 11.595526 12.615823 41 H 11.280768 9.549400 12.217307 10.632511 11.929679 42 H 9.188325 8.482237 10.289080 9.661927 10.512508 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627890 8.110082 10.315990 8.910209 9.992707 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969284 2.631999 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761369 0.000000 36 H 10.038576 2.504685 4.730625 4.559515 1.776004 37 H 9.102767 2.483430 4.864427 4.903141 1.774367 38 H 8.700177 4.050711 2.602131 3.472970 3.491865 39 H 10.592187 4.314122 4.552822 4.598601 3.559435 40 H 13.975275 4.506070 6.160856 4.660333 6.484497 41 H 13.077560 5.801477 6.627302 6.136238 5.586596 42 H 11.776152 4.948296 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722182 5.433226 5.936487 44 H 10.955833 7.016596 4.777118 5.203771 7.172628 45 H 4.590950 6.867875 5.948259 7.113265 6.724879 46 H 4.608234 5.582586 4.415887 5.965842 3.871677 47 H 2.679506 8.980835 7.715753 9.136422 8.224873 48 H 2.681522 8.061399 6.627426 8.296564 6.131066 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830395 0.000000 39 H 3.164187 4.713445 2.454639 0.000000 40 H 4.993427 6.183434 6.090262 4.956631 0.000000 41 H 4.535135 6.302394 4.815647 2.503486 4.302640 42 H 6.467756 7.226496 4.536984 5.388226 4.703636 43 H 6.827653 5.588284 6.718540 8.400809 9.375074 44 H 7.335235 8.394377 3.709959 4.758051 7.205001 45 H 8.026169 6.748398 7.500503 9.376270 11.218915 46 H 5.569745 4.982397 4.337241 6.054047 9.507597 47 H 9.765334 8.558200 8.841831 10.813940 13.319393 48 H 7.888263 7.263594 6.398479 8.119466 11.935404 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531270 7.666846 0.000000 44 H 5.920339 4.170250 9.359248 0.000000 45 H 11.718162 9.245997 2.271321 10.118262 0.000000 46 H 8.531367 7.927028 4.798477 7.359585 4.300288 47 H 13.268182 11.104804 4.721837 11.245026 2.456555 48 H 10.575622 10.055116 6.354240 8.860055 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694287 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566296869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1644 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2428 667. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000314 -0.000000960 -0.000000602 2 9 0.000000093 -0.000000886 -0.000000089 3 9 0.000000153 -0.000000072 -0.000000093 4 8 -0.000000137 0.000000314 0.000000203 5 7 0.000000136 -0.000000633 0.000000656 6 7 0.000000274 -0.000000004 -0.000000407 7 7 -0.000000424 0.000000083 0.000001251 8 7 -0.000000244 -0.000000270 0.000001207 9 7 0.000000043 0.000001259 0.000000028 10 6 0.000000031 0.000000014 -0.000000039 11 6 0.000000137 -0.000000174 -0.000000513 12 6 -0.000000065 -0.000000352 0.000000388 13 6 0.000000106 -0.000000098 0.000000076 14 6 0.000000153 0.000000282 -0.000000713 15 6 -0.000000100 -0.000000136 -0.000000376 16 6 -0.000000079 -0.000000463 -0.000000373 17 6 -0.000000038 0.000000298 0.000000041 18 6 0.000000286 -0.000000259 -0.000000263 19 6 0.000000118 -0.000000465 -0.000000213 20 6 -0.000000064 0.000000295 0.000000031 21 6 -0.000000165 -0.000000705 0.000000987 22 6 0.000000176 -0.000000357 -0.000000618 23 6 -0.000000050 -0.000000124 -0.000000006 24 6 -0.000000014 0.000000119 -0.000000332 25 6 -0.000000359 -0.000000013 0.000001226 26 6 -0.000000124 -0.000000054 -0.000000334 27 6 -0.000000004 0.000000531 0.000000065 28 6 0.000000101 0.000000236 -0.000000166 29 6 -0.000000224 0.000000858 -0.000000072 30 6 -0.000000030 0.000000695 -0.000000106 31 6 -0.000000226 0.000000938 0.000000098 32 1 0.000000179 -0.000000457 -0.000000621 33 1 -0.000000074 -0.000000404 0.000000374 34 1 0.000000067 -0.000000756 0.000000224 35 1 0.000000130 0.000000549 -0.000000695 36 1 0.000000155 0.000000311 -0.000000802 37 1 0.000000263 0.000000157 -0.000001112 38 1 -0.000000186 0.000000282 0.000000492 39 1 -0.000000065 0.000000629 0.000000087 40 1 0.000000142 -0.000000773 -0.000000286 41 1 -0.000000067 0.000000610 0.000000071 42 1 -0.000000145 -0.000001091 0.000000991 43 1 0.000000129 -0.000000777 -0.000000587 44 1 -0.000000398 0.000000151 0.000001632 45 1 0.000000151 -0.000000353 -0.000000476 46 1 -0.000000018 0.000000705 -0.000000077 47 1 0.000000079 0.000000126 -0.000000261 48 1 -0.000000114 0.000001195 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001632 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000059 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 1.91D-11 DEPred=-1.22D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.65206648D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.677810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801148 2.573670 2 9 0 -3.571811 -1.088429 1.762077 3 9 0 -7.055755 -1.114357 -1.388148 4 8 0 -0.881493 0.248938 -1.298831 5 7 0 -2.097695 2.061160 0.693425 6 7 0 1.545450 -1.031313 0.247033 7 7 0 -1.780919 2.763221 -0.430099 8 7 0 -3.429266 3.811266 0.714017 9 7 0 8.644188 1.043180 -1.642079 10 6 0 -1.567085 -0.226786 -0.158139 11 6 0 -0.895876 -1.588491 0.252278 12 6 0 -1.417774 0.807716 0.993750 13 6 0 -3.056456 -0.467855 -0.479198 14 6 0 -0.813846 -2.555119 -0.943449 15 6 0 0.473756 -1.417739 0.869467 16 6 0 -3.985250 -0.883652 0.479319 17 6 0 -3.549057 -0.283565 -1.777165 18 6 0 2.657254 -1.002421 1.071297 19 6 0 -5.327666 -1.107731 0.209040 20 6 0 -4.888877 -0.495675 -2.100926 21 6 0 -3.082336 2.703247 1.354392 22 6 0 2.414601 -1.387439 2.368539 23 6 0 -5.757330 -0.904319 -1.097021 24 6 0 3.950184 -0.573005 0.507602 25 6 0 -2.610166 3.797927 -0.369611 26 6 0 5.138495 -0.616834 1.258696 27 6 0 4.007934 -0.103710 -0.816649 28 6 0 6.344642 -0.202545 0.711589 29 6 0 5.210072 0.312434 -1.373786 30 6 0 6.390326 0.267282 -0.612927 31 6 0 7.633467 0.695275 -1.181393 32 1 0 -1.542249 -2.027668 1.017403 33 1 0 -0.355615 1.018411 1.134290 34 1 0 -1.835898 0.425660 1.924257 35 1 0 -0.157223 -2.147939 -1.712952 36 1 0 -1.803881 -2.721147 -1.375102 37 1 0 -0.415027 -3.519415 -0.617065 38 1 0 -1.049492 1.210154 -1.366282 39 1 0 -2.849501 0.027225 -2.543516 40 1 0 -6.008123 -1.427819 0.988359 41 1 0 -5.258935 -0.349820 -3.109121 42 1 0 -3.501923 2.336907 2.280664 43 1 0 3.102667 -1.446904 3.198622 44 1 0 -2.616094 4.564910 -1.131417 45 1 0 5.127385 -0.983400 2.279595 46 1 0 3.094379 -0.069951 -1.398035 47 1 0 7.254723 -0.241969 1.300115 48 1 0 5.242795 0.674069 -2.395807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456578 0.000000 3 F 8.782203 4.697069 0.000000 4 O 4.676224 4.289000 6.323612 0.000000 5 N 5.154892 3.637987 6.244935 2.955060 0.000000 6 N 2.575969 5.337133 8.755652 3.149411 4.799496 7 N 6.022561 4.779973 6.616447 2.808074 1.362184 8 N 7.241520 5.012560 6.467788 4.820050 2.199176 9 N 9.388878 12.859342 15.849532 9.564896 11.039878 10 C 3.913958 2.906645 5.694401 1.413339 2.498281 11 C 2.854687 3.112907 6.392176 2.404639 3.867678 12 C 3.742965 2.970786 6.415187 2.419867 1.457261 13 C 5.059764 2.382019 4.151933 2.432295 2.947912 14 C 3.923027 4.132484 6.421448 2.827297 5.063364 15 C 1.768805 4.155937 7.866538 3.052217 4.329675 16 C 5.260100 1.363208 3.601203 3.752050 3.504372 17 C 6.303254 3.629678 3.624704 2.761931 3.702432 18 C 2.554503 6.267841 10.020178 4.439160 5.669026 19 C 6.559982 2.344210 2.353157 4.886990 4.550737 20 C 7.441399 4.124174 2.363510 4.154147 4.704944 21 C 6.039664 3.844815 6.154972 4.231658 1.348581 22 C 1.725638 6.024478 10.191905 5.195341 5.921119 23 C 7.526506 3.603447 1.347137 5.014431 5.039116 24 C 4.000753 7.643284 11.181129 5.223399 6.599257 25 C 7.163519 5.417134 6.703075 4.055501 2.099770 26 C 4.730118 8.737576 12.488117 6.597784 7.736513 27 C 4.997735 8.066725 11.124444 4.925785 6.651744 28 C 6.107511 10.011212 13.594519 7.514163 8.740580 29 C 6.318622 9.429610 12.348541 6.092357 7.793258 30 C 6.798876 10.330672 13.539092 7.304119 8.773315 31 C 8.227312 11.721940 14.801715 8.527458 10.003804 32 H 2.781434 2.357082 6.084371 3.314283 4.139081 33 H 3.353849 3.895743 7.470159 2.605516 2.077626 34 H 3.475210 2.309148 6.371075 3.366068 2.063576 35 H 4.395667 4.985760 6.983089 2.537929 5.222317 36 H 4.792827 3.953890 5.492188 3.110952 5.218773 37 H 3.807222 4.640615 7.104798 3.857834 5.974243 38 H 5.275998 4.629494 6.440421 0.978115 2.462790 39 H 6.519095 4.506058 4.508953 2.339114 3.896138 40 H 6.953447 2.578651 2.616023 5.858762 5.248943 41 H 8.398247 5.207735 2.602850 4.774689 5.501420 42 H 5.941744 3.465075 6.164506 4.902963 2.137105 43 H 2.458085 6.836726 11.150901 6.243116 6.754723 44 H 8.099242 6.422301 7.213222 4.654512 3.141266 45 H 4.460954 8.715210 12.723931 7.101437 7.999192 46 H 4.925314 7.447261 10.203730 3.989873 5.989447 47 H 6.807331 10.869396 14.586899 8.555321 9.650917 48 H 7.140769 9.904125 12.468688 6.236265 8.083945 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635332 12.608798 0.000000 10 C 3.240263 3.009955 4.531472 10.396394 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566555 2.446062 3.625695 10.404140 1.555421 13 C 4.692807 3.474084 4.457984 11.854982 1.542537 14 C 3.050493 5.429872 7.079440 10.143483 2.570061 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537545 4.357270 4.733545 12.950510 2.585603 17 C 5.532677 3.771446 4.794578 12.265958 2.559821 18 C 1.384324 6.010959 7.768202 6.884059 4.467457 19 C 6.873645 5.288873 5.296739 14.257130 3.879800 20 C 6.870254 4.803278 5.348281 13.628004 3.857593 21 C 6.048933 2.209455 1.325951 12.216629 3.628888 22 C 2.320136 6.531672 7.994670 7.797481 4.856443 23 C 7.426521 5.450457 5.562057 14.542819 4.347264 24 C 2.461847 6.697405 8.586077 5.409885 5.568065 25 C 6.400856 1.327376 1.358438 11.656255 4.163059 26 C 3.755693 7.883850 9.659776 4.843555 6.864719 27 C 2.838256 6.471440 8.542946 4.846807 5.615125 28 C 4.892332 8.724905 10.565982 3.518451 7.959425 29 C 4.226366 7.467989 9.551906 3.521239 6.906404 30 C 5.089077 8.545899 10.523545 2.596356 7.985696 31 C 6.487330 9.668066 11.648435 1.163970 9.303086 32 H 3.334678 5.010473 6.143779 10.966606 2.150741 33 H 2.933026 2.742840 4.174207 9.418348 2.165306 34 H 4.045907 3.318163 3.932662 11.087483 2.198709 35 H 2.826215 5.329314 7.218626 9.362324 2.845344 36 H 4.087160 5.565236 7.048313 11.108716 2.785482 37 H 3.283411 6.432118 8.037183 10.194965 3.518417 38 H 3.789550 1.955362 4.093501 9.699040 1.947385 39 H 5.312558 3.618574 5.026591 11.573662 2.720135 40 H 7.600214 6.119322 5.845834 15.090237 4.741282 41 H 7.617602 5.381894 5.939588 14.049537 4.727915 42 H 6.399730 3.239110 2.152532 12.829250 4.032850 43 H 3.362962 7.398796 8.745728 7.767970 5.879041 44 H 7.108888 2.106050 2.152872 11.809204 5.000804 45 H 4.118721 8.312898 9.932580 5.643975 7.164562 46 H 2.455534 5.721215 7.879249 5.665598 4.826095 47 H 5.858997 9.678204 11.442022 3.498389 8.941535 48 H 4.854203 7.586905 9.732300 3.503402 7.224484 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176882 3.117257 1.397962 3.856926 4.507793 17 C 3.586201 3.662134 1.400478 3.651907 4.947124 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.458000 4.424020 2.457947 4.878292 5.847116 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941080 2.548307 3.663142 6.170619 5.464748 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112155 2.804804 5.214093 6.554168 24 C 4.957893 5.563965 7.076570 5.360066 3.595841 25 C 5.686742 3.495986 4.290464 6.627010 6.184583 26 C 6.194403 6.714478 8.378526 6.636019 4.748972 27 C 5.233979 5.791939 7.081814 5.410642 4.130384 28 C 7.386265 7.832966 9.479927 7.714772 5.997409 29 C 6.598500 7.055415 8.351325 6.685480 5.518911 30 C 7.568435 7.989988 9.476287 7.744371 6.327921 31 C 8.945428 9.309611 10.775918 9.054213 7.741596 32 H 1.093659 2.838213 2.639252 2.157247 2.111439 33 H 2.804597 1.091938 3.479494 4.158977 2.587047 34 H 2.781360 1.089330 2.839846 4.260678 3.137707 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422259 2.762343 3.796261 3.771562 39 H 3.774077 3.895030 2.132920 3.656858 4.977993 40 H 5.167466 5.105776 3.433306 5.655369 6.482977 41 H 5.645316 5.738288 3.432396 5.414083 7.059275 42 H 5.129774 2.887603 3.960047 6.446130 5.647554 43 H 4.968837 5.511730 7.240145 5.807234 3.512404 44 H 6.537439 4.479823 5.093921 7.346989 7.024443 45 H 6.384029 6.906563 8.651705 6.939492 4.881944 46 H 4.577295 5.181743 6.231803 4.653700 3.718301 47 H 8.327265 8.741162 10.466012 8.688271 6.895608 48 H 7.057960 7.474633 8.593891 7.015689 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866498 0.000000 19 C 1.387567 2.790647 8.032031 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800901 4.352646 6.837764 4.569123 5.043403 22 C 6.691864 7.346470 1.374756 8.042659 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941563 7.844906 1.474387 9.298041 9.216258 25 C 4.952648 4.418292 7.270851 5.637830 5.159942 26 C 9.160859 9.208750 2.518005 10.530113 10.575913 27 C 8.135038 7.619912 2.489248 9.445291 8.997570 28 C 10.354927 10.202242 3.790253 11.718135 11.583960 29 C 9.456139 8.788644 3.771492 10.750169 10.157291 30 C 10.496201 10.022486 4.287724 11.826987 11.402486 31 C 11.842531 11.241081 5.720094 13.159600 12.612415 32 H 2.750738 3.857303 4.323177 3.978582 4.823992 33 H 4.149829 4.513290 3.628375 5.486151 5.771443 34 H 2.902044 4.139860 4.791177 4.181590 5.135333 35 H 4.588928 3.870988 4.121351 5.613338 5.026833 36 H 3.402005 3.024748 5.370346 4.186846 3.872564 37 H 4.571192 4.651742 4.315639 5.534681 5.600016 38 H 4.050795 2.940722 4.957545 5.114391 4.265025 39 H 3.355168 1.083173 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415447 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721619 4.830639 7.109792 4.414804 5.398657 43 H 7.612518 8.387923 2.218439 8.951153 9.636121 44 H 5.844304 4.979470 7.978429 6.428709 5.631609 45 H 9.289298 9.603527 2.749890 10.658834 10.943142 46 H 7.369376 6.657673 2.675477 8.636580 8.025439 47 H 11.288156 11.233568 4.665551 12.659246 12.613425 48 H 9.790284 8.865463 4.638582 11.031531 10.203237 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116595 8.889543 0.000000 24 C 7.804308 2.546449 9.844817 0.000000 25 C 2.096058 7.722290 5.704813 7.931756 0.000000 26 C 8.866463 3.040589 11.151281 1.406465 9.065498 27 C 7.928705 3.785775 9.802039 1.406135 7.695575 28 C 9.885582 4.426587 12.256479 2.431518 9.867186 29 C 9.051131 4.970837 11.038161 2.431243 8.620508 30 C 9.976753 5.237712 12.213622 2.813532 9.671273 31 C 11.193328 6.646523 13.486262 4.245917 10.733939 32 H 4.986680 4.229908 4.847640 5.704626 6.082912 33 H 3.212807 3.871121 6.152574 4.633060 3.882066 34 H 2.658149 4.642354 5.125875 6.040115 4.151327 35 H 6.441963 4.883770 5.769503 4.927684 6.570755 36 H 6.205533 5.795620 4.359812 6.424045 6.645257 37 H 7.051433 4.633136 5.967352 5.385284 7.643519 38 H 3.709966 5.718069 5.167905 5.629197 3.182079 39 H 4.733814 7.337597 3.378697 7.476986 4.359053 40 H 5.075423 8.535152 2.164661 10.006484 6.379547 41 H 5.829387 9.484965 2.145790 9.896382 5.632469 42 H 1.080850 6.991690 5.196265 8.194220 3.154959 43 H 7.673278 1.079819 9.861364 2.953570 8.536803 44 H 3.140449 8.543304 6.307219 8.497091 1.081039 45 H 9.046927 2.744149 11.396702 2.166607 9.473600 46 H 7.308782 4.047833 8.896040 2.148702 6.968499 47 H 10.748583 5.087279 13.247585 3.414328 10.790032 48 H 9.353575 5.911639 11.188427 3.414062 8.690970 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101089 7.535761 8.417275 33 H 5.733650 4.909774 6.823698 6.145382 7.008900 34 H 7.083214 6.476355 8.293759 7.780463 8.610061 35 H 6.262556 4.725544 7.206747 5.914079 7.064966 36 H 7.717617 6.398441 8.780436 7.641869 8.755378 37 H 6.541029 5.591910 7.645919 6.848170 7.787935 38 H 6.965600 5.254131 7.809384 6.323614 7.537071 39 H 8.870159 7.072739 9.756063 8.149008 9.442416 40 H 11.179351 10.263173 12.416469 11.595521 12.615824 41 H 11.280765 9.549391 12.217304 10.632501 11.929672 42 H 9.188353 8.482212 10.289104 9.661902 10.512507 43 H 2.932052 4.329675 4.271319 5.333230 5.317428 44 H 9.627916 8.110046 10.316011 8.910172 9.992699 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271140 0.000000 34 H 9.969284 2.632001 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559517 1.776004 37 H 9.102765 2.483431 4.864426 4.903143 1.774367 38 H 8.700176 4.050710 2.602132 3.472969 3.491863 39 H 10.592180 4.314121 4.552821 4.598602 3.559429 40 H 13.975275 4.506073 6.160859 4.660338 6.484495 41 H 13.077552 5.801476 6.627303 6.136241 5.586589 42 H 11.776150 4.948299 3.598870 2.560377 6.873851 43 H 6.655945 5.164324 4.722177 5.433224 5.936488 44 H 10.955823 7.016598 4.777118 5.203772 7.172626 45 H 4.590951 6.867870 5.948299 7.113299 6.724854 46 H 4.608234 5.582590 4.415842 5.965810 3.871707 47 H 2.679506 8.980833 7.715782 9.136448 8.224855 48 H 2.681522 8.061402 6.627394 8.296539 6.131086 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830393 0.000000 39 H 3.164185 4.713442 2.454636 0.000000 40 H 4.993426 6.183437 6.090259 4.956631 0.000000 41 H 4.535131 6.302390 4.815643 2.503486 4.302640 42 H 6.467758 7.226498 4.536982 5.388228 4.703643 43 H 6.827654 5.588286 6.718536 8.400805 9.375080 44 H 7.335237 8.394377 3.709958 4.758055 7.205007 45 H 8.026146 6.748359 7.500527 9.376272 11.218928 46 H 5.569768 4.982433 4.337205 6.054030 9.507588 47 H 9.765317 8.558172 8.841851 10.813941 13.319404 48 H 7.888281 7.263620 6.398452 8.119451 11.935396 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531268 7.666843 0.000000 44 H 5.920346 4.170250 9.359240 0.000000 45 H 11.718162 9.246048 2.271328 10.118311 0.000000 46 H 8.531353 7.926979 4.798471 7.359519 4.300287 47 H 13.268181 11.104842 4.721840 11.245064 2.456556 48 H 10.575609 10.055074 6.354235 8.859992 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694284 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6564099451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3708 2961. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2865 1684. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000109 -0.000000575 -0.000000544 2 9 0.000000177 -0.000000813 -0.000000358 3 9 -0.000000076 -0.000000110 -0.000000147 4 8 0.000000015 0.000000408 0.000000081 5 7 -0.000000424 -0.000000147 0.000000863 6 7 -0.000000086 0.000000109 -0.000000311 7 7 -0.000000034 -0.000000082 0.000000726 8 7 -0.000000316 -0.000000726 0.000001557 9 7 -0.000000293 0.000001148 0.000000187 10 6 -0.000000027 -0.000000146 0.000000033 11 6 0.000000108 -0.000000140 -0.000000420 12 6 -0.000000025 -0.000000520 0.000000297 13 6 -0.000000079 -0.000000066 -0.000000102 14 6 0.000000160 0.000000213 -0.000000838 15 6 0.000000336 -0.000000399 -0.000000496 16 6 0.000000234 -0.000000466 0.000000099 17 6 -0.000000040 0.000000311 0.000000043 18 6 -0.000000075 -0.000000038 -0.000000471 19 6 0.000000059 -0.000000493 -0.000000130 20 6 0.000000006 0.000000325 -0.000000002 21 6 -0.000000197 -0.000000647 0.000001039 22 6 0.000000171 -0.000000829 -0.000000388 23 6 0.000000094 -0.000000051 -0.000000171 24 6 0.000000116 0.000000160 -0.000000215 25 6 -0.000000260 -0.000000161 0.000001465 26 6 0.000000264 0.000000015 -0.000000309 27 6 -0.000000038 0.000000615 -0.000000294 28 6 -0.000000033 0.000000280 -0.000000288 29 6 0.000000077 0.000000840 0.000000017 30 6 -0.000000056 0.000000688 -0.000000042 31 6 -0.000000004 0.000000997 -0.000000022 32 1 0.000000169 -0.000000446 -0.000000546 33 1 -0.000000029 -0.000000395 0.000000374 34 1 -0.000000030 -0.000000785 0.000000230 35 1 0.000000087 0.000000542 -0.000000639 36 1 0.000000166 0.000000307 -0.000000803 37 1 0.000000231 0.000000180 -0.000001098 38 1 -0.000000096 0.000000446 0.000000418 39 1 -0.000000112 0.000000589 0.000000162 40 1 0.000000121 -0.000000798 -0.000000223 41 1 -0.000000079 0.000000609 0.000000077 42 1 -0.000000089 -0.000000946 0.000000807 43 1 0.000000258 -0.000000836 -0.000000491 44 1 -0.000000386 0.000000185 0.000001564 45 1 0.000000123 -0.000000346 -0.000000419 46 1 -0.000000070 0.000000681 -0.000000094 47 1 0.000000020 0.000000141 -0.000000268 48 1 -0.000000149 0.000001171 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001564 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000061 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -2.09D-11 DEPred=-9.68D-12 R= 2.16D+00 Trust test= 2.16D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.10300570D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.042922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801156 2.573662 2 9 0 -3.571804 -1.088436 1.762074 3 9 0 -7.055758 -1.114347 -1.388141 4 8 0 -0.881493 0.248944 -1.298834 5 7 0 -2.097696 2.061156 0.693432 6 7 0 1.545450 -1.031311 0.247029 7 7 0 -1.780922 2.763222 -0.430090 8 7 0 -3.429270 3.811259 0.714033 9 7 0 8.644193 1.043172 -1.642076 10 6 0 -1.567085 -0.226785 -0.158143 11 6 0 -0.895876 -1.588491 0.252269 12 6 0 -1.417773 0.807712 0.993750 13 6 0 -3.056456 -0.467852 -0.479200 14 6 0 -0.813846 -2.555116 -0.943461 15 6 0 0.473756 -1.417742 0.869460 16 6 0 -3.985247 -0.883652 0.479318 17 6 0 -3.549060 -0.283556 -1.777165 18 6 0 2.657254 -1.002422 1.071294 19 6 0 -5.327663 -1.107729 0.209042 20 6 0 -4.888882 -0.495664 -2.100922 21 6 0 -3.082336 2.703239 1.354403 22 6 0 2.414600 -1.387450 2.368533 23 6 0 -5.757332 -0.904311 -1.097017 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610170 3.797927 -0.369597 26 6 0 5.138487 -0.616788 1.258712 27 6 0 4.007945 -0.103754 -0.816665 28 6 0 6.344634 -0.202502 0.711606 29 6 0 5.210084 0.312388 -1.373802 30 6 0 6.390329 0.267279 -0.612926 31 6 0 7.633471 0.695269 -1.181391 32 1 0 -1.542248 -2.027670 1.017393 33 1 0 -0.355613 1.018407 1.134290 34 1 0 -1.835896 0.425651 1.924256 35 1 0 -0.157223 -2.147934 -1.712962 36 1 0 -1.803881 -2.721141 -1.375115 37 1 0 -0.415029 -3.519414 -0.617080 38 1 0 -1.049490 1.210161 -1.366280 39 1 0 -2.849506 0.027237 -2.543517 40 1 0 -6.008119 -1.427821 0.988362 41 1 0 -5.258942 -0.349804 -3.109116 42 1 0 -3.501921 2.336896 2.280674 43 1 0 3.102666 -1.446925 3.198615 44 1 0 -2.616101 4.564912 -1.131400 45 1 0 5.127369 -0.983314 2.279626 46 1 0 3.094396 -0.070027 -1.398064 47 1 0 7.254708 -0.241891 1.300145 48 1 0 5.242815 0.673987 -2.395834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456568 0.000000 3 F 8.782198 4.697070 0.000000 4 O 4.676225 4.288999 6.323614 0.000000 5 N 5.154889 3.637983 6.244930 2.955061 0.000000 6 N 2.575969 5.337126 8.755653 3.149412 4.799494 7 N 6.022560 4.779969 6.616442 2.808074 1.362184 8 N 7.241516 5.012556 6.467778 4.820051 2.199176 9 N 9.388879 12.859338 15.849538 9.564900 11.039885 10 C 3.913957 2.906643 5.694401 1.413340 2.498280 11 C 2.854686 3.112902 6.392176 2.404640 3.867677 12 C 3.742962 2.970782 6.415184 2.419867 1.457261 13 C 5.059762 2.382019 4.151933 2.432296 2.947910 14 C 3.923028 4.132481 6.421450 2.827299 5.063364 15 C 1.768805 4.155931 7.866537 3.052218 4.329675 16 C 5.260093 1.363207 3.601203 3.752051 3.504367 17 C 6.303253 3.629678 3.624705 2.761933 3.702430 18 C 2.554503 6.267833 10.020177 4.439161 5.669024 19 C 6.559975 2.344211 2.353158 4.886991 4.550732 20 C 7.441397 4.124174 2.363510 4.154149 4.704941 21 C 6.039659 3.844811 6.154965 4.231659 1.348581 22 C 1.725638 6.024469 10.191902 5.195343 5.921120 23 C 7.526501 3.603448 1.347137 5.014433 5.039111 24 C 4.000754 7.643277 11.181130 5.223400 6.599257 25 C 7.163517 5.417130 6.703068 4.055501 2.099770 26 C 4.730119 8.737561 12.488114 6.597779 7.736489 27 C 4.997736 8.066727 11.124451 4.925798 6.651772 28 C 6.107512 10.011199 13.594518 7.514159 8.740561 29 C 6.318624 9.429612 12.348549 6.092369 7.793285 30 C 6.798877 10.330667 13.539096 7.304122 8.773319 31 C 8.227313 11.721935 14.801720 8.527462 10.003810 32 H 2.781432 2.357076 6.084369 3.314283 4.139079 33 H 3.353848 3.895739 7.470157 2.605516 2.077627 34 H 3.475205 2.309143 6.371070 3.366069 2.063575 35 H 4.395667 4.985757 6.983094 2.537931 5.222318 36 H 4.792827 3.953888 5.492192 3.110952 5.218772 37 H 3.807223 4.640609 7.104799 3.857835 5.974242 38 H 5.275998 4.629494 6.440425 0.978115 2.462792 39 H 6.519096 4.506057 4.508953 2.339117 3.896137 40 H 6.953439 2.578652 2.616024 5.858762 5.248938 41 H 8.398246 5.207735 2.602850 4.774692 5.501416 42 H 5.941738 3.465072 6.164498 4.902965 2.137105 43 H 2.458085 6.836718 11.150898 6.243120 6.754728 44 H 8.099240 6.422297 7.213214 4.654512 3.141266 45 H 4.460954 8.715189 12.723925 7.101426 7.999148 46 H 4.925316 7.447271 10.203741 3.989898 5.989501 47 H 6.807331 10.869378 14.586895 8.555313 9.650885 48 H 7.140771 9.904132 12.468700 6.236282 8.083990 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633109 10.635342 12.608809 0.000000 10 C 3.240262 3.009954 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566551 2.446062 3.625694 10.404142 1.555421 13 C 4.692807 3.474081 4.457980 11.854985 1.542536 14 C 3.050496 5.429871 7.079439 10.143483 2.570062 15 C 1.298182 4.924719 6.526884 8.894939 2.576699 16 C 5.537542 4.357266 4.733540 12.950510 2.585602 17 C 5.532679 3.771443 4.794573 12.265964 2.559821 18 C 1.384325 6.010959 7.768200 6.884059 4.467456 19 C 6.873643 5.288868 5.296731 14.257131 3.879799 20 C 6.870256 4.803273 5.348273 13.628011 3.857593 21 C 6.048930 2.209456 1.325951 12.216636 3.628887 22 C 2.320137 6.531674 7.994671 7.797483 4.856444 23 C 7.426521 5.450452 5.562048 14.542823 4.347263 24 C 2.461847 6.697406 8.586077 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656268 4.163057 26 C 3.755695 7.883827 9.659748 4.843554 6.864712 27 C 2.838255 6.471473 8.542981 4.846807 5.615135 28 C 4.892333 8.724887 10.565959 3.518451 7.959419 29 C 4.226365 7.468021 9.551941 3.521239 6.906414 30 C 5.089078 8.545905 10.523551 2.596356 7.985697 31 C 6.487331 9.668075 11.648444 1.163970 9.303088 32 H 3.334677 5.010471 6.143775 10.966606 2.150741 33 H 2.933022 2.742840 4.174207 9.418351 2.165306 34 H 4.045903 3.318163 3.932661 11.087485 2.198708 35 H 2.826217 5.329316 7.218627 9.362323 2.845344 36 H 4.087162 5.565235 7.048310 11.108716 2.785481 37 H 3.283415 6.432118 8.037181 10.194965 3.518417 38 H 3.789548 1.955363 4.093503 9.699043 1.947386 39 H 5.312562 3.618571 5.026587 11.573670 2.720136 40 H 7.600210 6.119317 5.845826 15.090237 4.741281 41 H 7.617606 5.381890 5.939580 14.049547 4.727916 42 H 6.399726 3.239110 2.152531 12.829255 4.032850 43 H 3.362963 7.398802 8.745733 7.767973 5.879043 44 H 7.108888 2.106050 2.152872 11.809219 5.000803 45 H 4.118725 8.312856 9.932526 5.643974 7.164549 46 H 2.455531 5.721276 7.879312 5.665598 4.826115 47 H 5.858999 9.678173 11.441981 3.498389 8.941525 48 H 4.854202 7.586958 9.732358 3.503402 7.224499 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176879 3.117254 1.397962 3.856925 4.507790 17 C 3.586202 3.662133 1.400478 3.651910 4.947126 18 C 3.693103 4.459646 5.944433 4.303328 2.231790 19 C 4.457998 4.424017 2.457947 4.878293 5.847113 20 C 4.761920 4.829532 2.447150 4.710305 6.199297 21 C 4.941079 2.548306 3.663139 6.170618 5.464746 22 C 3.934239 4.625564 6.236000 4.770284 2.452552 23 C 5.091408 5.112152 2.804804 5.214095 6.554167 24 C 4.957893 5.563963 7.076570 5.360069 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194405 6.714458 8.378521 6.636034 4.748974 27 C 5.233978 5.791959 7.081823 5.410631 4.130384 28 C 7.386267 7.832950 9.479923 7.714783 5.997410 29 C 6.598499 7.055433 8.351334 6.685470 5.518910 30 C 7.568436 7.989989 9.476289 7.744373 6.327922 31 C 8.945428 9.309613 10.775921 9.054213 7.741596 32 H 1.093659 2.838211 2.639251 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781357 1.089330 2.839845 4.260676 3.137704 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236626 2.422259 2.762346 3.796263 3.771562 39 H 3.774079 3.895030 2.132919 3.656862 4.977996 40 H 5.167463 5.105772 3.433306 5.655369 6.482973 41 H 5.645317 5.738287 3.432396 5.414088 7.059277 42 H 5.129772 2.887603 3.960045 6.446129 5.647552 43 H 4.968836 5.511732 7.240145 5.807233 3.512404 44 H 6.537437 4.479822 5.093917 7.346989 7.024443 45 H 6.384034 6.906528 8.651694 6.939516 4.881947 46 H 4.577292 5.181783 6.231819 4.653675 3.718300 47 H 8.327268 8.741137 10.466004 8.688288 6.895609 48 H 7.057958 7.474663 8.593904 7.015671 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669884 6.866500 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800896 4.352642 6.837761 4.569116 5.043397 22 C 6.691860 7.346471 1.374757 8.042654 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844910 1.474388 9.298039 9.216261 25 C 4.952643 4.418287 7.270851 5.637823 5.159935 26 C 9.160850 9.208749 2.518006 10.530106 10.575913 27 C 8.135043 7.619922 2.489249 9.445297 8.997580 28 C 10.354920 10.202242 3.790254 11.718129 11.583961 29 C 9.456145 8.788655 3.771493 10.750174 10.157301 30 C 10.496200 10.022491 4.287725 11.826987 11.402492 31 C 11.842531 11.241087 5.720094 13.159601 12.612421 32 H 2.750735 3.857303 4.323177 3.978579 4.823991 33 H 4.149826 4.513290 3.628373 5.486148 5.771442 34 H 2.902040 4.139858 4.791172 4.181586 5.135330 35 H 4.588929 3.870993 4.121353 5.613340 5.026839 36 H 3.402005 3.024751 5.370348 4.186848 3.872567 37 H 4.571190 4.651744 4.315643 5.534679 5.600019 38 H 4.050797 2.940726 4.957543 5.114394 4.265029 39 H 3.355168 1.083172 6.667193 3.873757 2.151364 40 H 2.155750 3.873558 8.676204 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721615 4.830636 7.109788 4.414797 5.398652 43 H 7.612514 8.387925 2.218439 8.951149 9.636122 44 H 5.844299 4.979465 7.978430 6.428703 5.631602 45 H 9.289284 9.603522 2.749891 10.658823 10.943139 46 H 7.369389 6.657689 2.675478 8.636591 8.025454 47 H 11.288144 11.233565 4.665551 12.659236 12.613423 48 H 9.790294 8.865478 4.638583 11.031541 10.203251 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116588 8.889540 0.000000 24 C 7.804306 2.546450 9.844818 0.000000 25 C 2.096058 7.722292 5.704806 7.931757 0.000000 26 C 8.866435 3.040588 11.151277 1.406466 9.065472 27 C 7.928735 3.785777 9.802047 1.406135 7.695611 28 C 9.885560 4.426587 12.256477 2.431518 9.867166 29 C 9.051160 4.970839 11.038169 2.431243 8.620544 30 C 9.976757 5.237713 12.213625 2.813532 9.671281 31 C 11.193334 6.646524 13.486266 4.245917 10.733950 32 H 4.986677 4.229907 4.847638 5.704626 6.082909 33 H 3.212807 3.871122 6.152572 4.633058 3.882066 34 H 2.658148 4.642352 5.125871 6.040111 4.151326 35 H 6.441963 4.883770 5.769507 4.927687 6.570756 36 H 6.205531 5.795620 4.359815 6.424048 6.645255 37 H 7.051431 4.633137 5.967353 5.385288 7.643518 38 H 3.709968 5.718070 5.167908 5.629196 3.182081 39 H 4.733812 7.337601 3.378697 7.476992 4.359049 40 H 5.075416 8.535145 2.164662 10.006480 6.379541 41 H 5.829381 9.484967 2.145790 9.896387 5.632462 42 H 1.080850 6.991688 5.196258 8.194216 3.154959 43 H 7.673281 1.079819 9.861362 2.953571 8.536810 44 H 3.140449 8.543307 6.307212 8.497094 1.081040 45 H 9.046876 2.744147 11.396696 2.166607 9.473551 46 H 7.308838 4.047836 8.896052 2.148702 6.968565 47 H 10.748545 5.087279 13.247580 3.414328 10.789995 48 H 9.353624 5.911642 11.188440 3.414062 8.691031 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733627 4.909798 6.823679 6.145403 7.008901 34 H 7.083194 6.476372 8.293743 7.780478 8.610061 35 H 6.262570 4.725531 7.206759 5.914067 7.064967 36 H 7.717630 6.398430 8.780447 7.641859 8.755379 37 H 6.541052 5.591893 7.645937 6.848155 7.787937 38 H 6.965585 5.254150 7.809372 6.323631 7.537073 39 H 8.870160 7.072752 9.756066 8.149021 9.442423 40 H 11.179341 10.263177 12.416461 11.595526 12.615823 41 H 11.280768 9.549402 12.217308 10.632513 11.929681 42 H 9.188324 8.482239 10.289080 9.661928 10.512509 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627891 8.110085 10.315992 8.910212 9.992709 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969285 2.631998 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761369 0.000000 36 H 10.038575 2.504685 4.730625 4.559515 1.776004 37 H 9.102766 2.483430 4.864427 4.903141 1.774367 38 H 8.700178 4.050711 2.602131 3.472970 3.491866 39 H 10.592189 4.314122 4.552822 4.598601 3.559436 40 H 13.975275 4.506069 6.160856 4.660333 6.484497 41 H 13.077561 5.801476 6.627302 6.136238 5.586597 42 H 11.776154 4.948296 3.598870 2.560377 6.873851 43 H 6.655948 5.164323 4.722182 5.433225 5.936487 44 H 10.955836 7.016595 4.777118 5.203771 7.172628 45 H 4.590950 6.867875 5.948258 7.113264 6.724879 46 H 4.608234 5.582586 4.415889 5.965843 3.871677 47 H 2.679506 8.980835 7.715754 9.136422 8.224873 48 H 2.681522 8.061399 6.627428 8.296565 6.131065 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830395 0.000000 39 H 3.164187 4.713446 2.454639 0.000000 40 H 4.993427 6.183434 6.090262 4.956631 0.000000 41 H 4.535135 6.302394 4.815647 2.503486 4.302640 42 H 6.467756 7.226496 4.536985 5.388226 4.703636 43 H 6.827653 5.588284 6.718540 8.400809 9.375073 44 H 7.335235 8.394377 3.709959 4.758051 7.205000 45 H 8.026170 6.748398 7.500503 9.376271 11.218914 46 H 5.569744 4.982396 4.337244 6.054048 9.507598 47 H 9.765334 8.558200 8.841831 10.813941 13.319393 48 H 7.888262 7.263592 6.398481 8.119468 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531270 7.666844 0.000000 44 H 5.920338 4.170250 9.359248 0.000000 45 H 11.718163 9.245996 2.271321 10.118262 0.000000 46 H 8.531368 7.927030 4.798477 7.359589 4.300288 47 H 13.268183 11.104803 4.721837 11.245027 2.456555 48 H 10.575624 10.055118 6.354240 8.860059 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566592488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2864 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3318 2890. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000305 -0.000001021 -0.000000616 2 9 0.000000072 -0.000000892 -0.000000066 3 9 0.000000159 -0.000000070 -0.000000091 4 8 -0.000000147 0.000000286 0.000000205 5 7 0.000000134 -0.000000646 0.000000696 6 7 0.000000218 -0.000000067 -0.000000394 7 7 -0.000000431 0.000000098 0.000001244 8 7 -0.000000226 -0.000000282 0.000001198 9 7 0.000000000 0.000001245 0.000000047 10 6 0.000000041 0.000000007 -0.000000022 11 6 0.000000149 -0.000000177 -0.000000501 12 6 -0.000000053 -0.000000348 0.000000374 13 6 0.000000120 -0.000000090 0.000000034 14 6 0.000000168 0.000000284 -0.000000715 15 6 -0.000000062 -0.000000056 -0.000000403 16 6 -0.000000095 -0.000000467 -0.000000368 17 6 -0.000000045 0.000000302 0.000000040 18 6 0.000000254 -0.000000254 -0.000000313 19 6 0.000000105 -0.000000465 -0.000000215 20 6 -0.000000074 0.000000289 0.000000041 21 6 -0.000000163 -0.000000701 0.000000962 22 6 0.000000164 -0.000000333 -0.000000570 23 6 -0.000000037 -0.000000122 -0.000000016 24 6 -0.000000002 0.000000111 -0.000000326 25 6 -0.000000380 0.000000019 0.000001230 26 6 -0.000000084 -0.000000043 -0.000000334 27 6 -0.000000015 0.000000538 0.000000029 28 6 0.000000091 0.000000238 -0.000000180 29 6 -0.000000200 0.000000859 -0.000000058 30 6 -0.000000035 0.000000691 -0.000000095 31 6 -0.000000182 0.000000952 0.000000077 32 1 0.000000193 -0.000000461 -0.000000625 33 1 -0.000000069 -0.000000401 0.000000376 34 1 0.000000069 -0.000000754 0.000000219 35 1 0.000000125 0.000000548 -0.000000690 36 1 0.000000155 0.000000311 -0.000000801 37 1 0.000000259 0.000000160 -0.000001114 38 1 -0.000000196 0.000000282 0.000000503 39 1 -0.000000055 0.000000633 0.000000089 40 1 0.000000144 -0.000000774 -0.000000286 41 1 -0.000000067 0.000000608 0.000000075 42 1 -0.000000144 -0.000001085 0.000000988 43 1 0.000000151 -0.000000774 -0.000000564 44 1 -0.000000398 0.000000149 0.000001635 45 1 0.000000146 -0.000000356 -0.000000464 46 1 -0.000000023 0.000000703 -0.000000074 47 1 0.000000074 0.000000126 -0.000000264 48 1 -0.000000116 0.000001196 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001635 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000062 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 5.14D-11 DEPred=-1.04D-11 R=-4.93D+00 Trust test=-4.93D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-4.53655707D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 -0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 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 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.004542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801149 2.573670 2 9 0 -3.571813 -1.088430 1.762077 3 9 0 -7.055755 -1.114356 -1.388150 4 8 0 -0.881493 0.248938 -1.298830 5 7 0 -2.097695 2.061159 0.693427 6 7 0 1.545450 -1.031314 0.247033 7 7 0 -1.780919 2.763221 -0.430097 8 7 0 -3.429266 3.811265 0.714019 9 7 0 8.644188 1.043180 -1.642080 10 6 0 -1.567085 -0.226786 -0.158138 11 6 0 -0.895876 -1.588491 0.252278 12 6 0 -1.417775 0.807715 0.993750 13 6 0 -3.056457 -0.467855 -0.479198 14 6 0 -0.813846 -2.555119 -0.943449 15 6 0 0.473756 -1.417739 0.869467 16 6 0 -3.985250 -0.883652 0.479318 17 6 0 -3.549056 -0.283564 -1.777165 18 6 0 2.657254 -1.002421 1.071297 19 6 0 -5.327666 -1.107731 0.209039 20 6 0 -4.888877 -0.495674 -2.100926 21 6 0 -3.082337 2.703246 1.354393 22 6 0 2.414601 -1.387438 2.368539 23 6 0 -5.757330 -0.904318 -1.097022 24 6 0 3.950184 -0.573005 0.507602 25 6 0 -2.610166 3.797928 -0.369609 26 6 0 5.138495 -0.616830 1.258696 27 6 0 4.007935 -0.103714 -0.816651 28 6 0 6.344641 -0.202542 0.711590 29 6 0 5.210073 0.312430 -1.373788 30 6 0 6.390326 0.267282 -0.612927 31 6 0 7.633467 0.695274 -1.181394 32 1 0 -1.542248 -2.027668 1.017403 33 1 0 -0.355615 1.018410 1.134292 34 1 0 -1.835898 0.425659 1.924258 35 1 0 -0.157223 -2.147938 -1.712952 36 1 0 -1.803881 -2.721147 -1.375102 37 1 0 -0.415027 -3.519415 -0.617066 38 1 0 -1.049492 1.210154 -1.366280 39 1 0 -2.849500 0.027226 -2.543516 40 1 0 -6.008124 -1.427820 0.988357 41 1 0 -5.258934 -0.349819 -3.109122 42 1 0 -3.501924 2.336906 2.280665 43 1 0 3.102667 -1.446904 3.198622 44 1 0 -2.616093 4.564911 -1.131415 45 1 0 5.127384 -0.983393 2.279597 46 1 0 3.094380 -0.069958 -1.398038 47 1 0 7.254722 -0.241963 1.300116 48 1 0 5.242796 0.674062 -2.395810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456580 0.000000 3 F 8.782204 4.697069 0.000000 4 O 4.676224 4.289000 6.323611 0.000000 5 N 5.154892 3.637987 6.244935 2.955060 0.000000 6 N 2.575969 5.337134 8.755653 3.149411 4.799496 7 N 6.022561 4.779974 6.616447 2.808074 1.362184 8 N 7.241520 5.012560 6.467788 4.820050 2.199176 9 N 9.388878 12.859343 15.849531 9.564896 11.039879 10 C 3.913958 2.906645 5.694401 1.413339 2.498281 11 C 2.854687 3.112907 6.392177 2.404639 3.867678 12 C 3.742965 2.970787 6.415188 2.419867 1.457261 13 C 5.059765 2.382020 4.151933 2.432295 2.947912 14 C 3.923027 4.132485 6.421448 2.827297 5.063364 15 C 1.768805 4.155938 7.866538 3.052217 4.329675 16 C 5.260101 1.363208 3.601203 3.752050 3.504372 17 C 6.303255 3.629678 3.624704 2.761930 3.702432 18 C 2.554503 6.267843 10.020178 4.439159 5.669026 19 C 6.559983 2.344210 2.353157 4.886990 4.550737 20 C 7.441399 4.124174 2.363510 4.154146 4.704945 21 C 6.039664 3.844815 6.154972 4.231658 1.348581 22 C 1.725638 6.024480 10.191905 5.195340 5.921119 23 C 7.526507 3.603447 1.347137 5.014431 5.039116 24 C 4.000753 7.643285 11.181129 5.223398 6.599257 25 C 7.163519 5.417134 6.703076 4.055501 2.099770 26 C 4.730118 8.737577 12.488116 6.597783 7.736511 27 C 4.997735 8.066726 11.124444 4.925786 6.651747 28 C 6.107512 10.011213 13.594519 7.514163 8.740579 29 C 6.318622 9.429611 12.348541 6.092358 7.793260 30 C 6.798876 10.330673 13.539091 7.304119 8.773315 31 C 8.227312 11.721941 14.801714 8.527458 10.003805 32 H 2.781434 2.357083 6.084372 3.314283 4.139081 33 H 3.353849 3.895744 7.470159 2.605516 2.077626 34 H 3.475210 2.309149 6.371075 3.366068 2.063576 35 H 4.395667 4.985760 6.983089 2.537928 5.222317 36 H 4.792827 3.953889 5.492188 3.110952 5.218773 37 H 3.807222 4.640615 7.104798 3.857834 5.974243 38 H 5.275998 4.629494 6.440421 0.978115 2.462790 39 H 6.519095 4.506058 4.508953 2.339114 3.896138 40 H 6.953449 2.578651 2.616023 5.858762 5.248944 41 H 8.398247 5.207735 2.602850 4.774689 5.501420 42 H 5.941745 3.465076 6.164506 4.902963 2.137105 43 H 2.458085 6.836728 11.150902 6.243115 6.754723 44 H 8.099242 6.422302 7.213223 4.654512 3.141266 45 H 4.460954 8.715210 12.723931 7.101436 7.999188 46 H 4.925314 7.447263 10.203730 3.989875 5.989451 47 H 6.807331 10.869396 14.586898 8.555320 9.650915 48 H 7.140769 9.904127 12.468688 6.236266 8.083949 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635332 12.608799 0.000000 10 C 3.240263 3.009956 4.531472 10.396394 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566555 2.446062 3.625695 10.404140 1.555421 13 C 4.692807 3.474085 4.457984 11.854982 1.542537 14 C 3.050493 5.429872 7.079440 10.143483 2.570061 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537545 4.357270 4.733546 12.950511 2.585603 17 C 5.532676 3.771447 4.794578 12.265957 2.559820 18 C 1.384324 6.010959 7.768202 6.884059 4.467457 19 C 6.873646 5.288874 5.296740 14.257130 3.879800 20 C 6.870254 4.803278 5.348281 13.628003 3.857593 21 C 6.048933 2.209455 1.325951 12.216630 3.628888 22 C 2.320137 6.531671 7.994670 7.797481 4.856443 23 C 7.426521 5.450457 5.562057 14.542818 4.347264 24 C 2.461847 6.697404 8.586077 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656256 4.163059 26 C 3.755693 7.883848 9.659774 4.843555 6.864718 27 C 2.838256 6.471443 8.542949 4.846807 5.615126 28 C 4.892332 8.724903 10.565980 3.518451 7.959424 29 C 4.226366 7.467991 9.551909 3.521239 6.906405 30 C 5.089077 8.545898 10.523545 2.596356 7.985696 31 C 6.487330 9.668066 11.648436 1.163970 9.303086 32 H 3.334678 5.010473 6.143779 10.966606 2.150741 33 H 2.933026 2.742839 4.174207 9.418349 2.165306 34 H 4.045908 3.318163 3.932662 11.087484 2.198709 35 H 2.826214 5.329314 7.218626 9.362323 2.845343 36 H 4.087160 5.565237 7.048313 11.108716 2.785482 37 H 3.283411 6.432118 8.037183 10.194964 3.518417 38 H 3.789549 1.955362 4.093501 9.699040 1.947385 39 H 5.312557 3.618574 5.026591 11.573660 2.720135 40 H 7.600214 6.119322 5.845834 15.090238 4.741282 41 H 7.617601 5.381894 5.939588 14.049535 4.727915 42 H 6.399730 3.239110 2.152532 12.829251 4.032850 43 H 3.362963 7.398795 8.745728 7.767970 5.879041 44 H 7.108888 2.106050 2.152872 11.809204 5.000805 45 H 4.118721 8.312894 9.932576 5.643975 7.164561 46 H 2.455534 5.721219 7.879254 5.665598 4.826096 47 H 5.858997 9.678201 11.442018 3.498389 8.941534 48 H 4.854203 7.586909 9.732304 3.503402 7.224485 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541454 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176882 3.117258 1.397962 3.856926 4.507794 17 C 3.586201 3.662134 1.400478 3.651907 4.947124 18 C 3.693102 4.459649 5.944433 4.303325 2.231790 19 C 4.458000 4.424020 2.457947 4.878292 5.847116 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941081 2.548307 3.663142 6.170619 5.464748 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091408 5.112155 2.804804 5.214093 6.554168 24 C 4.957893 5.563966 7.076570 5.360066 3.595841 25 C 5.686743 3.495986 4.290465 6.627010 6.184583 26 C 6.194403 6.714476 8.378526 6.636020 4.748972 27 C 5.233978 5.791941 7.081815 5.410641 4.130384 28 C 7.386265 7.832965 9.479927 7.714772 5.997410 29 C 6.598500 7.055417 8.351326 6.685479 5.518911 30 C 7.568435 7.989989 9.476287 7.744371 6.327921 31 C 8.945428 9.309612 10.775918 9.054212 7.741596 32 H 1.093659 2.838213 2.639253 2.157247 2.111439 33 H 2.804597 1.091938 3.479494 4.158977 2.587047 34 H 2.781360 1.089330 2.839847 4.260678 3.137707 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236626 2.422258 2.762343 3.796261 3.771562 39 H 3.774076 3.895030 2.132920 3.656858 4.977993 40 H 5.167466 5.105776 3.433306 5.655370 6.482978 41 H 5.645316 5.738288 3.432396 5.414083 7.059275 42 H 5.129774 2.887603 3.960046 6.446130 5.647555 43 H 4.968837 5.511730 7.240145 5.807234 3.512404 44 H 6.537439 4.479823 5.093922 7.346989 7.024443 45 H 6.384029 6.906561 8.651704 6.939493 4.881944 46 H 4.577294 5.181747 6.231804 4.653698 3.718301 47 H 8.327266 8.741161 10.466011 8.688272 6.895608 48 H 7.057960 7.474636 8.593891 7.015687 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669889 6.866497 0.000000 19 C 1.387567 2.790647 8.032032 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800901 4.352646 6.837764 4.569123 5.043403 22 C 6.691865 7.346469 1.374756 8.042660 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941563 7.844906 1.474387 9.298042 9.216257 25 C 4.952649 4.418293 7.270851 5.637830 5.159942 26 C 9.160860 9.208749 2.518005 10.530113 10.575912 27 C 8.135038 7.619912 2.489249 9.445292 8.997570 28 C 10.354928 10.202241 3.790253 11.718135 11.583959 29 C 9.456140 8.788644 3.771492 10.750169 10.157290 30 C 10.496201 10.022485 4.287724 11.826987 11.402485 31 C 11.842532 11.241080 5.720094 13.159601 12.612414 32 H 2.750739 3.857303 4.323177 3.978583 4.823992 33 H 4.149829 4.513290 3.628375 5.486152 5.771443 34 H 2.902044 4.139860 4.791177 4.181591 5.135333 35 H 4.588928 3.870988 4.121351 5.613337 5.026833 36 H 3.402005 3.024748 5.370346 4.186846 3.872564 37 H 4.571193 4.651742 4.315639 5.534681 5.600017 38 H 4.050795 2.940722 4.957544 5.114391 4.265024 39 H 3.355168 1.083173 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676210 1.082967 3.415447 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721620 4.830639 7.109793 4.414804 5.398657 43 H 7.612519 8.387923 2.218439 8.951154 9.636121 44 H 5.844304 4.979470 7.978428 6.428710 5.631609 45 H 9.289298 9.603526 2.749890 10.658834 10.943141 46 H 7.369378 6.657673 2.675478 8.636580 8.025439 47 H 11.288156 11.233567 4.665551 12.659246 12.613424 48 H 9.790285 8.865463 4.638582 11.031531 10.203236 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116596 8.889543 0.000000 24 C 7.804308 2.546449 9.844817 0.000000 25 C 2.096058 7.722290 5.704813 7.931755 0.000000 26 C 8.866461 3.040589 11.151280 1.406465 9.065495 27 C 7.928708 3.785775 9.802039 1.406135 7.695577 28 C 9.885581 4.426587 12.256479 2.431518 9.867184 29 C 9.051134 4.970837 11.038161 2.431243 8.620510 30 C 9.976753 5.237712 12.213621 2.813532 9.671273 31 C 11.193329 6.646523 13.486262 4.245917 10.733940 32 H 4.986681 4.229908 4.847641 5.704626 6.082912 33 H 3.212807 3.871120 6.152574 4.633060 3.882066 34 H 2.658149 4.642355 5.125876 6.040116 4.151327 35 H 6.441963 4.883770 5.769502 4.927684 6.570755 36 H 6.205533 5.795620 4.359812 6.424045 6.645258 37 H 7.051433 4.633136 5.967353 5.385283 7.643519 38 H 3.709966 5.718068 5.167904 5.629197 3.182079 39 H 4.733814 7.337596 3.378697 7.476985 4.359053 40 H 5.075423 8.535153 2.164661 10.006485 6.379548 41 H 5.829387 9.484965 2.145790 9.896381 5.632469 42 H 1.080850 6.991690 5.196265 8.194220 3.154959 43 H 7.673278 1.079819 9.861365 2.953570 8.536803 44 H 3.140449 8.543303 6.307220 8.497091 1.081039 45 H 9.046924 2.744149 11.396702 2.166607 9.473595 46 H 7.308787 4.047833 8.896040 2.148702 6.968504 47 H 10.748581 5.087279 13.247584 3.414328 10.790028 48 H 9.353579 5.911639 11.188427 3.414062 8.690974 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535761 8.417275 33 H 5.733649 4.909777 6.823697 6.145384 7.008901 34 H 7.083214 6.476358 8.293759 7.780465 8.610062 35 H 6.262556 4.725542 7.206748 5.914077 7.064966 36 H 7.717617 6.398439 8.780437 7.641867 8.755378 37 H 6.541031 5.591908 7.645920 6.848168 7.787934 38 H 6.965598 5.254133 7.809383 6.323615 7.537071 39 H 8.870157 7.072738 9.756062 8.149007 9.442414 40 H 11.179351 10.263174 12.416470 11.595522 12.615825 41 H 11.280764 9.549390 12.217303 10.632500 11.929671 42 H 9.188352 8.482215 10.289103 9.661905 10.512508 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627913 8.110048 10.316008 8.910174 9.992699 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969285 2.632001 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559517 1.776004 37 H 9.102764 2.483431 4.864426 4.903144 1.774367 38 H 8.700175 4.050710 2.602132 3.472969 3.491863 39 H 10.592179 4.314121 4.552821 4.598602 3.559428 40 H 13.975276 4.506074 6.160860 4.660339 6.484495 41 H 13.077551 5.801477 6.627303 6.136241 5.586589 42 H 11.776151 4.948300 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722177 5.433225 5.936488 44 H 10.955823 7.016599 4.777118 5.203772 7.172626 45 H 4.590951 6.867871 5.948296 7.113298 6.724856 46 H 4.608234 5.582589 4.415847 5.965813 3.871704 47 H 2.679506 8.980833 7.715781 9.136447 8.224856 48 H 2.681522 8.061401 6.627397 8.296542 6.131083 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830393 0.000000 39 H 3.164185 4.713442 2.454635 0.000000 40 H 4.993425 6.183437 6.090259 4.956631 0.000000 41 H 4.535131 6.302390 4.815643 2.503486 4.302640 42 H 6.467758 7.226499 4.536982 5.388228 4.703643 43 H 6.827654 5.588287 6.718536 8.400804 9.375081 44 H 7.335238 8.394378 3.709958 4.758055 7.205007 45 H 8.026148 6.748362 7.500525 9.376271 11.218929 46 H 5.569765 4.982430 4.337207 6.054030 9.507589 47 H 9.765318 8.558173 8.841849 10.813939 13.319405 48 H 7.888278 7.263617 6.398454 8.119450 11.935396 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531268 7.666844 0.000000 44 H 5.920346 4.170250 9.359239 0.000000 45 H 11.718162 9.246045 2.271328 10.118306 0.000000 46 H 8.531352 7.926984 4.798472 7.359524 4.300287 47 H 13.268180 11.104840 4.721840 11.245060 2.456556 48 H 10.575607 10.055078 6.354236 8.859996 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694284 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563535341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3459 3164. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1307 825. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000110 -0.000000511 -0.000000536 2 9 0.000000198 -0.000000805 -0.000000386 3 9 -0.000000086 -0.000000114 -0.000000150 4 8 0.000000029 0.000000440 0.000000072 5 7 -0.000000422 -0.000000131 0.000000826 6 7 -0.000000034 0.000000167 -0.000000311 7 7 -0.000000026 -0.000000095 0.000000720 8 7 -0.000000338 -0.000000715 0.000001563 9 7 -0.000000253 0.000001162 0.000000168 10 6 -0.000000039 -0.000000144 0.000000022 11 6 0.000000096 -0.000000133 -0.000000429 12 6 -0.000000034 -0.000000529 0.000000303 13 6 -0.000000096 -0.000000072 -0.000000067 14 6 0.000000146 0.000000208 -0.000000840 15 6 0.000000298 -0.000000480 -0.000000471 16 6 0.000000251 -0.000000463 0.000000106 17 6 -0.000000032 0.000000309 0.000000045 18 6 -0.000000035 -0.000000035 -0.000000425 19 6 0.000000070 -0.000000493 -0.000000127 20 6 0.000000010 0.000000330 -0.000000012 21 6 -0.000000197 -0.000000647 0.000001058 22 6 0.000000186 -0.000000857 -0.000000440 23 6 0.000000090 -0.000000051 -0.000000160 24 6 0.000000100 0.000000168 -0.000000224 25 6 -0.000000237 -0.000000199 0.000001475 26 6 0.000000220 0.000000005 -0.000000314 27 6 -0.000000027 0.000000608 -0.000000257 28 6 -0.000000028 0.000000274 -0.000000266 29 6 0.000000045 0.000000836 0.000000007 30 6 -0.000000056 0.000000694 -0.000000059 31 6 -0.000000036 0.000000985 -0.000000007 32 1 0.000000158 -0.000000444 -0.000000541 33 1 -0.000000035 -0.000000397 0.000000371 34 1 -0.000000036 -0.000000788 0.000000238 35 1 0.000000090 0.000000543 -0.000000641 36 1 0.000000166 0.000000306 -0.000000804 37 1 0.000000233 0.000000177 -0.000001095 38 1 -0.000000084 0.000000448 0.000000407 39 1 -0.000000120 0.000000585 0.000000161 40 1 0.000000120 -0.000000798 -0.000000224 41 1 -0.000000080 0.000000610 0.000000073 42 1 -0.000000093 -0.000000948 0.000000812 43 1 0.000000242 -0.000000839 -0.000000510 44 1 -0.000000387 0.000000183 0.000001566 45 1 0.000000128 -0.000000345 -0.000000426 46 1 -0.000000062 0.000000684 -0.000000095 47 1 0.000000029 0.000000140 -0.000000264 48 1 -0.000000146 0.000001172 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001566 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000066 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -8.37D-11 DEPred=-1.00D-11 R= 8.33D+00 Trust test= 8.33D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-5.33734788D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67083 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 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2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 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 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.090938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801154 2.573662 2 9 0 -3.571802 -1.088436 1.762074 3 9 0 -7.055758 -1.114348 -1.388140 4 8 0 -0.881493 0.248945 -1.298834 5 7 0 -2.097696 2.061156 0.693432 6 7 0 1.545450 -1.031311 0.247029 7 7 0 -1.780923 2.763222 -0.430090 8 7 0 -3.429271 3.811259 0.714033 9 7 0 8.644194 1.043171 -1.642076 10 6 0 -1.567085 -0.226785 -0.158144 11 6 0 -0.895875 -1.588491 0.252268 12 6 0 -1.417773 0.807712 0.993749 13 6 0 -3.056456 -0.467852 -0.479200 14 6 0 -0.813846 -2.555115 -0.943462 15 6 0 0.473756 -1.417741 0.869459 16 6 0 -3.985246 -0.883652 0.479318 17 6 0 -3.549061 -0.283556 -1.777165 18 6 0 2.657254 -1.002421 1.071294 19 6 0 -5.327663 -1.107730 0.209043 20 6 0 -4.888882 -0.495664 -2.100922 21 6 0 -3.082337 2.703239 1.354403 22 6 0 2.414600 -1.387449 2.368533 23 6 0 -5.757332 -0.904312 -1.097016 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610172 3.797927 -0.369597 26 6 0 5.138487 -0.616789 1.258712 27 6 0 4.007946 -0.103754 -0.816665 28 6 0 6.344635 -0.202503 0.711607 29 6 0 5.210085 0.312388 -1.373801 30 6 0 6.390330 0.267278 -0.612925 31 6 0 7.633472 0.695267 -1.181391 32 1 0 -1.542248 -2.027670 1.017392 33 1 0 -0.355613 1.018408 1.134290 34 1 0 -1.835895 0.425651 1.924256 35 1 0 -0.157222 -2.147933 -1.712963 36 1 0 -1.803881 -2.721140 -1.375116 37 1 0 -0.415029 -3.519413 -0.617081 38 1 0 -1.049490 1.210161 -1.366281 39 1 0 -2.849507 0.027238 -2.543517 40 1 0 -6.008118 -1.427822 0.988362 41 1 0 -5.258943 -0.349804 -3.109116 42 1 0 -3.501921 2.336896 2.280674 43 1 0 3.102666 -1.446924 3.198615 44 1 0 -2.616103 4.564912 -1.131400 45 1 0 5.127369 -0.983314 2.279626 46 1 0 3.094397 -0.070027 -1.398064 47 1 0 7.254708 -0.241891 1.300146 48 1 0 5.242816 0.673986 -2.395834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456566 0.000000 3 F 8.782197 4.697070 0.000000 4 O 4.676225 4.288998 6.323614 0.000000 5 N 5.154887 3.637982 6.244930 2.955061 0.000000 6 N 2.575969 5.337125 8.755653 3.149413 4.799494 7 N 6.022559 4.779969 6.616441 2.808074 1.362184 8 N 7.241514 5.012555 6.467777 4.820051 2.199176 9 N 9.388879 12.859337 15.849539 9.564901 11.039887 10 C 3.913956 2.906642 5.694401 1.413340 2.498280 11 C 2.854686 3.112901 6.392176 2.404640 3.867676 12 C 3.742961 2.970781 6.415184 2.419867 1.457260 13 C 5.059761 2.382019 4.151933 2.432296 2.947909 14 C 3.923028 4.132480 6.421450 2.827299 5.063364 15 C 1.768805 4.155929 7.866536 3.052219 4.329675 16 C 5.260092 1.363207 3.601203 3.752051 3.504367 17 C 6.303253 3.629678 3.624705 2.761933 3.702429 18 C 2.554503 6.267832 10.020177 4.439161 5.669025 19 C 6.559974 2.344211 2.353158 4.886991 4.550731 20 C 7.441396 4.124174 2.363510 4.154150 4.704940 21 C 6.039657 3.844810 6.154964 4.231659 1.348581 22 C 1.725638 6.024468 10.191902 5.195343 5.921119 23 C 7.526500 3.603448 1.347137 5.014433 5.039111 24 C 4.000754 7.643276 11.181130 5.223401 6.599257 25 C 7.163515 5.417129 6.703067 4.055501 2.099770 26 C 4.730119 8.737560 12.488114 6.597779 7.736490 27 C 4.997736 8.066726 11.124452 4.925799 6.651774 28 C 6.107512 10.011198 13.594518 7.514160 8.740562 29 C 6.318624 9.429611 12.348550 6.092369 7.793286 30 C 6.798877 10.330666 13.539096 7.304123 8.773320 31 C 8.227313 11.721934 14.801720 8.527463 10.003811 32 H 2.781432 2.357075 6.084368 3.314283 4.139078 33 H 3.353847 3.895738 7.470157 2.605516 2.077627 34 H 3.475203 2.309142 6.371070 3.366069 2.063575 35 H 4.395667 4.985757 6.983095 2.537931 5.222318 36 H 4.792828 3.953888 5.492192 3.110952 5.218772 37 H 3.807224 4.640608 7.104798 3.857836 5.974242 38 H 5.275997 4.629493 6.440425 0.978115 2.462792 39 H 6.519096 4.506057 4.508953 2.339117 3.896137 40 H 6.953437 2.578652 2.616024 5.858762 5.248938 41 H 8.398245 5.207735 2.602850 4.774693 5.501416 42 H 5.941736 3.465072 6.164498 4.902965 2.137105 43 H 2.458085 6.836717 11.150897 6.243120 6.754727 44 H 8.099239 6.422297 7.213213 4.654512 3.141266 45 H 4.460954 8.715187 12.723925 7.101426 7.999148 46 H 4.925316 7.447271 10.203742 3.989898 5.989502 47 H 6.807331 10.869377 14.586896 8.555314 9.650886 48 H 7.140771 9.904132 12.468701 6.236283 8.083992 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958191 2.263725 0.000000 9 N 7.633109 10.635344 12.608811 0.000000 10 C 3.240262 3.009954 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566552 2.446061 3.625694 10.404143 1.555421 13 C 4.692807 3.474081 4.457980 11.854986 1.542536 14 C 3.050496 5.429871 7.079439 10.143483 2.570062 15 C 1.298182 4.924720 6.526884 8.894939 2.576699 16 C 5.537541 4.357265 4.733539 12.950510 2.585602 17 C 5.532679 3.771442 4.794572 12.265966 2.559821 18 C 1.384325 6.010960 7.768200 6.884059 4.467456 19 C 6.873643 5.288868 5.296731 14.257132 3.879799 20 C 6.870257 4.803273 5.348273 13.628012 3.857593 21 C 6.048930 2.209456 1.325951 12.216638 3.628887 22 C 2.320137 6.531674 7.994670 7.797482 4.856444 23 C 7.426521 5.450452 5.562048 14.542824 4.347263 24 C 2.461847 6.697407 8.586078 5.409885 5.568065 25 C 6.400856 1.327376 1.358438 11.656270 4.163057 26 C 3.755695 7.883829 9.659749 4.843554 6.864712 27 C 2.838255 6.471475 8.542983 4.846807 5.615136 28 C 4.892333 8.724889 10.565960 3.518451 7.959419 29 C 4.226365 7.468023 9.551943 3.521239 6.906414 30 C 5.089077 8.545907 10.523553 2.596356 7.985698 31 C 6.487331 9.668077 11.648446 1.163970 9.303088 32 H 3.334677 5.010470 6.143775 10.966606 2.150741 33 H 2.933023 2.742840 4.174207 9.418352 2.165306 34 H 4.045903 3.318163 3.932661 11.087485 2.198708 35 H 2.826217 5.329316 7.218627 9.362323 2.845344 36 H 4.087162 5.565234 7.048310 11.108716 2.785481 37 H 3.283415 6.432118 8.037180 10.194965 3.518417 38 H 3.789549 1.955363 4.093503 9.699044 1.947386 39 H 5.312563 3.618571 5.026587 11.573672 2.720136 40 H 7.600210 6.119316 5.845825 15.090237 4.741281 41 H 7.617606 5.381889 5.939580 14.049548 4.727916 42 H 6.399726 3.239110 2.152531 12.829256 4.032850 43 H 3.362963 7.398802 8.745732 7.767973 5.879042 44 H 7.108889 2.106050 2.152872 11.809223 5.000802 45 H 4.118725 8.312857 9.932527 5.643974 7.164549 46 H 2.455531 5.721278 7.879313 5.665598 4.826115 47 H 5.858999 9.678174 11.441983 3.498389 8.941525 48 H 4.854202 7.586960 9.732361 3.503402 7.224499 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923350 3.896611 2.497643 0.000000 16 C 3.176879 3.117254 1.397962 3.856925 4.507789 17 C 3.586202 3.662133 1.400478 3.651910 4.947126 18 C 3.693103 4.459646 5.944433 4.303328 2.231790 19 C 4.457997 4.424016 2.457947 4.878292 5.847112 20 C 4.761920 4.829532 2.447150 4.710306 6.199297 21 C 4.941078 2.548306 3.663139 6.170618 5.464746 22 C 3.934239 4.625564 6.236000 4.770284 2.452552 23 C 5.091407 5.112152 2.804804 5.214095 6.554166 24 C 4.957893 5.563963 7.076571 5.360069 3.595841 25 C 5.686741 3.495985 4.290460 6.627009 6.184583 26 C 6.194405 6.714458 8.378521 6.636034 4.748974 27 C 5.233978 5.791960 7.081823 5.410631 4.130384 28 C 7.386267 7.832950 9.479923 7.714783 5.997410 29 C 6.598499 7.055434 8.351334 6.685470 5.518910 30 C 7.568436 7.989990 9.476289 7.744372 6.327922 31 C 8.945428 9.309614 10.775921 9.054213 7.741596 32 H 1.093659 2.838211 2.639251 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781357 1.089330 2.839845 4.260676 3.137703 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267716 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236627 2.422259 2.762346 3.796263 3.771563 39 H 3.774079 3.895030 2.132920 3.656862 4.977997 40 H 5.167463 5.105772 3.433306 5.655369 6.482973 41 H 5.645317 5.738286 3.432396 5.414088 7.059277 42 H 5.129772 2.887603 3.960045 6.446129 5.647552 43 H 4.968836 5.511732 7.240145 5.807233 3.512404 44 H 6.537437 4.479822 5.093917 7.346989 7.024444 45 H 6.384034 6.906529 8.651694 6.939516 4.881947 46 H 4.577292 5.181783 6.231819 4.653675 3.718300 47 H 8.327268 8.741137 10.466004 8.688288 6.895609 48 H 7.057958 7.474664 8.593905 7.015671 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669884 6.866500 0.000000 19 C 1.387567 2.790647 8.032027 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800896 4.352642 6.837761 4.569116 5.043397 22 C 6.691859 7.346471 1.374757 8.042653 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941559 7.844911 1.474388 9.298039 9.216262 25 C 4.952642 4.418287 7.270852 5.637823 5.159935 26 C 9.160850 9.208750 2.518006 10.530105 10.575913 27 C 8.135043 7.619923 2.489249 9.445297 8.997581 28 C 10.354920 10.202243 3.790253 11.718129 11.583962 29 C 9.456145 8.788656 3.771493 10.750175 10.157302 30 C 10.496200 10.022492 4.287725 11.826987 11.402493 31 C 11.842531 11.241089 5.720094 13.159602 12.612423 32 H 2.750734 3.857302 4.323177 3.978578 4.823991 33 H 4.149826 4.513290 3.628373 5.486148 5.771441 34 H 2.902039 4.139858 4.791172 4.181585 5.135329 35 H 4.588929 3.870994 4.121354 5.613340 5.026839 36 H 3.402005 3.024751 5.370348 4.186848 3.872567 37 H 4.571190 4.651744 4.315643 5.534679 5.600019 38 H 4.050797 2.940726 4.957544 5.114394 4.265029 39 H 3.355168 1.083172 6.667194 3.873757 2.151364 40 H 2.155750 3.873558 8.676204 1.082967 3.415448 41 H 3.845016 2.168451 8.975963 3.404313 1.083824 42 H 3.721615 4.830636 7.109788 4.414797 5.398652 43 H 7.612513 8.387925 2.218439 8.951147 9.636121 44 H 5.844298 4.979464 7.978430 6.428702 5.631601 45 H 9.289284 9.603523 2.749891 10.658822 10.943139 46 H 7.369389 6.657690 2.675478 8.636591 8.025455 47 H 11.288144 11.233566 4.665551 12.659236 12.613424 48 H 9.790294 8.865480 4.638583 11.031542 10.203253 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116588 8.889540 0.000000 24 C 7.804306 2.546450 9.844818 0.000000 25 C 2.096057 7.722292 5.704805 7.931758 0.000000 26 C 8.866436 3.040588 11.151277 1.406466 9.065474 27 C 7.928736 3.785777 9.802047 1.406135 7.695613 28 C 9.885561 4.426587 12.256478 2.431518 9.867168 29 C 9.051162 4.970839 11.038170 2.431243 8.620547 30 C 9.976758 5.237713 12.213625 2.813532 9.671283 31 C 11.193335 6.646524 13.486267 4.245917 10.733953 32 H 4.986676 4.229907 4.847637 5.704626 6.082908 33 H 3.212807 3.871122 6.152572 4.633058 3.882066 34 H 2.658148 4.642351 5.125871 6.040111 4.151326 35 H 6.441964 4.883770 5.769507 4.927687 6.570757 36 H 6.205531 5.795621 4.359815 6.424047 6.645255 37 H 7.051431 4.633137 5.967353 5.385288 7.643518 38 H 3.709969 5.718070 5.167908 5.629197 3.182081 39 H 4.733812 7.337601 3.378697 7.476993 4.359049 40 H 5.075415 8.535143 2.164662 10.006480 6.379540 41 H 5.829381 9.484967 2.145790 9.896388 5.632461 42 H 1.080850 6.991687 5.196258 8.194217 3.154959 43 H 7.673280 1.079819 9.861361 2.953571 8.536809 44 H 3.140449 8.543307 6.307211 8.497096 1.081040 45 H 9.046877 2.744147 11.396695 2.166607 9.473552 46 H 7.308839 4.047836 8.896053 2.148702 6.968567 47 H 10.748546 5.087279 13.247580 3.414328 10.789997 48 H 9.353626 5.911642 11.188441 3.414062 8.691033 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733627 4.909798 6.823680 6.145403 7.008902 34 H 7.083194 6.476372 8.293743 7.780479 8.610061 35 H 6.262570 4.725531 7.206759 5.914067 7.064967 36 H 7.717630 6.398430 8.780447 7.641859 8.755379 37 H 6.541052 5.591893 7.645937 6.848155 7.787936 38 H 6.965586 5.254151 7.809373 6.323633 7.537074 39 H 8.870161 7.072753 9.756068 8.149023 9.442425 40 H 11.179341 10.263177 12.416461 11.595526 12.615823 41 H 11.280769 9.549403 12.217309 10.632514 11.929682 42 H 9.188325 8.482239 10.289081 9.661929 10.512510 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627892 8.110087 10.315994 8.910215 9.992712 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271140 0.000000 34 H 9.969285 2.631998 1.779506 0.000000 35 H 8.310311 3.063919 4.262853 4.761369 0.000000 36 H 10.038575 2.504685 4.730625 4.559515 1.776004 37 H 9.102765 2.483430 4.864427 4.903141 1.774367 38 H 8.700179 4.050711 2.602131 3.472970 3.491866 39 H 10.592190 4.314121 4.552822 4.598602 3.559436 40 H 13.975275 4.506068 6.160856 4.660333 6.484497 41 H 13.077563 5.801476 6.627302 6.136238 5.586597 42 H 11.776155 4.948296 3.598869 2.560377 6.873852 43 H 6.655948 5.164323 4.722182 5.433224 5.936487 44 H 10.955840 7.016595 4.777118 5.203771 7.172628 45 H 4.590950 6.867875 5.948259 7.113264 6.724879 46 H 4.608234 5.582586 4.415890 5.965844 3.871676 47 H 2.679506 8.980835 7.715754 9.136422 8.224873 48 H 2.681522 8.061399 6.627429 8.296566 6.131064 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830395 0.000000 39 H 3.164187 4.713446 2.454640 0.000000 40 H 4.993427 6.183433 6.090262 4.956631 0.000000 41 H 4.535135 6.302394 4.815648 2.503486 4.302640 42 H 6.467756 7.226496 4.536985 5.388227 4.703635 43 H 6.827653 5.588284 6.718540 8.400810 9.375071 44 H 7.335234 8.394377 3.709959 4.758050 7.205000 45 H 8.026170 6.748398 7.500504 9.376272 11.218913 46 H 5.569744 4.982395 4.337245 6.054050 9.507598 47 H 9.765334 8.558199 8.841832 10.813942 13.319392 48 H 7.888262 7.263592 6.398482 8.119470 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531270 7.666843 0.000000 44 H 5.920338 4.170250 9.359248 0.000000 45 H 11.718163 9.245996 2.271321 10.118264 0.000000 46 H 8.531369 7.927031 4.798477 7.359591 4.300288 47 H 13.268184 11.104804 4.721837 11.245030 2.456555 48 H 10.575626 10.055120 6.354240 8.860062 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694289 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567013435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1351 330. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000312 -0.000001088 -0.000000623 2 9 0.000000048 -0.000000900 -0.000000035 3 9 0.000000166 -0.000000067 -0.000000089 4 8 -0.000000167 0.000000252 0.000000213 5 7 0.000000132 -0.000000657 0.000000733 6 7 0.000000177 -0.000000122 -0.000000400 7 7 -0.000000446 0.000000109 0.000001258 8 7 -0.000000209 -0.000000288 0.000001193 9 7 -0.000000038 0.000001233 0.000000065 10 6 0.000000050 0.000000007 -0.000000005 11 6 0.000000156 -0.000000181 -0.000000496 12 6 -0.000000043 -0.000000333 0.000000369 13 6 0.000000135 -0.000000085 -0.000000011 14 6 0.000000182 0.000000288 -0.000000714 15 6 -0.000000030 0.000000026 -0.000000422 16 6 -0.000000108 -0.000000467 -0.000000381 17 6 -0.000000049 0.000000303 0.000000046 18 6 0.000000216 -0.000000262 -0.000000343 19 6 0.000000094 -0.000000465 -0.000000214 20 6 -0.000000075 0.000000285 0.000000050 21 6 -0.000000155 -0.000000714 0.000000944 22 6 0.000000147 -0.000000300 -0.000000523 23 6 -0.000000030 -0.000000121 -0.000000028 24 6 0.000000013 0.000000103 -0.000000317 25 6 -0.000000396 0.000000057 0.000001212 26 6 -0.000000043 -0.000000033 -0.000000331 27 6 -0.000000027 0.000000544 -0.000000003 28 6 0.000000084 0.000000239 -0.000000195 29 6 -0.000000173 0.000000864 -0.000000050 30 6 -0.000000034 0.000000685 -0.000000079 31 6 -0.000000147 0.000000963 0.000000061 32 1 0.000000207 -0.000000463 -0.000000629 33 1 -0.000000065 -0.000000399 0.000000379 34 1 0.000000076 -0.000000750 0.000000210 35 1 0.000000123 0.000000548 -0.000000689 36 1 0.000000156 0.000000313 -0.000000800 37 1 0.000000257 0.000000161 -0.000001116 38 1 -0.000000207 0.000000278 0.000000514 39 1 -0.000000048 0.000000637 0.000000090 40 1 0.000000143 -0.000000775 -0.000000285 41 1 -0.000000067 0.000000607 0.000000080 42 1 -0.000000141 -0.000001083 0.000000983 43 1 0.000000162 -0.000000771 -0.000000551 44 1 -0.000000398 0.000000153 0.000001633 45 1 0.000000143 -0.000000356 -0.000000459 46 1 -0.000000031 0.000000702 -0.000000074 47 1 0.000000067 0.000000127 -0.000000269 48 1 -0.000000118 0.000001197 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001633 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000070 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 4.87D-11 DEPred=-1.09D-11 R=-4.46D+00 Trust test=-4.46D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-6.29376474D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67083 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 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0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.165365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751896 -1.801149 2.573670 2 9 0 -3.571814 -1.088431 1.762077 3 9 0 -7.055755 -1.114355 -1.388152 4 8 0 -0.881493 0.248938 -1.298829 5 7 0 -2.097695 2.061159 0.693428 6 7 0 1.545450 -1.031314 0.247033 7 7 0 -1.780918 2.763222 -0.430096 8 7 0 -3.429266 3.811266 0.714019 9 7 0 8.644188 1.043179 -1.642081 10 6 0 -1.567086 -0.226787 -0.158138 11 6 0 -0.895876 -1.588491 0.252278 12 6 0 -1.417775 0.807715 0.993751 13 6 0 -3.056457 -0.467855 -0.479197 14 6 0 -0.813846 -2.555119 -0.943449 15 6 0 0.473756 -1.417739 0.869468 16 6 0 -3.985251 -0.883652 0.479318 17 6 0 -3.549056 -0.283564 -1.777165 18 6 0 2.657255 -1.002421 1.071297 19 6 0 -5.327666 -1.107731 0.209038 20 6 0 -4.888876 -0.495674 -2.100927 21 6 0 -3.082337 2.703246 1.354394 22 6 0 2.414602 -1.387438 2.368539 23 6 0 -5.757330 -0.904318 -1.097024 24 6 0 3.950184 -0.573005 0.507602 25 6 0 -2.610165 3.797928 -0.369608 26 6 0 5.138495 -0.616829 1.258696 27 6 0 4.007935 -0.103716 -0.816652 28 6 0 6.344641 -0.202541 0.711589 29 6 0 5.210073 0.312429 -1.373789 30 6 0 6.390326 0.267282 -0.612928 31 6 0 7.633466 0.695274 -1.181395 32 1 0 -1.542248 -2.027669 1.017403 33 1 0 -0.355615 1.018410 1.134293 34 1 0 -1.835899 0.425659 1.924259 35 1 0 -0.157223 -2.147938 -1.712952 36 1 0 -1.803881 -2.721147 -1.375102 37 1 0 -0.415026 -3.519415 -0.617066 38 1 0 -1.049492 1.210154 -1.366279 39 1 0 -2.849499 0.027227 -2.543516 40 1 0 -6.008125 -1.427820 0.988356 41 1 0 -5.258932 -0.349818 -3.109123 42 1 0 -3.501925 2.336906 2.280665 43 1 0 3.102668 -1.446904 3.198622 44 1 0 -2.616092 4.564911 -1.131414 45 1 0 5.127384 -0.983390 2.279598 46 1 0 3.094380 -0.069961 -1.398039 47 1 0 7.254722 -0.241960 1.300116 48 1 0 5.242796 0.674059 -2.395811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456581 0.000000 3 F 8.782205 4.697069 0.000000 4 O 4.676224 4.289001 6.323611 0.000000 5 N 5.154892 3.637988 6.244936 2.955060 0.000000 6 N 2.575969 5.337135 8.755653 3.149411 4.799497 7 N 6.022561 4.779974 6.616448 2.808075 1.362184 8 N 7.241520 5.012561 6.467788 4.820050 2.199176 9 N 9.388878 12.859345 15.849531 9.564896 11.039879 10 C 3.913958 2.906646 5.694401 1.413339 2.498281 11 C 2.854687 3.112908 6.392177 2.404639 3.867678 12 C 3.742965 2.970787 6.415188 2.419866 1.457261 13 C 5.059765 2.382020 4.151933 2.432294 2.947912 14 C 3.923027 4.132485 6.421448 2.827297 5.063365 15 C 1.768805 4.155940 7.866538 3.052216 4.329675 16 C 5.260102 1.363208 3.601203 3.752050 3.504372 17 C 6.303255 3.629678 3.624704 2.761930 3.702432 18 C 2.554503 6.267844 10.020178 4.439159 5.669026 19 C 6.559984 2.344210 2.353157 4.886990 4.550738 20 C 7.441400 4.124174 2.363510 4.154146 4.704945 21 C 6.039665 3.844815 6.154973 4.231658 1.348581 22 C 1.725638 6.024481 10.191906 5.195339 5.921118 23 C 7.526508 3.603447 1.347137 5.014430 5.039117 24 C 4.000753 7.643287 11.181129 5.223398 6.599257 25 C 7.163519 5.417135 6.703076 4.055501 2.099771 26 C 4.730118 8.737578 12.488117 6.597783 7.736510 27 C 4.997735 8.066728 11.124443 4.925786 6.651747 28 C 6.107512 10.011214 13.594518 7.514162 8.740579 29 C 6.318622 9.429613 12.348540 6.092358 7.793261 30 C 6.798876 10.330675 13.539091 7.304118 8.773316 31 C 8.227312 11.721943 14.801713 8.527458 10.003805 32 H 2.781434 2.357084 6.084373 3.314283 4.139081 33 H 3.353849 3.895744 7.470160 2.605516 2.077626 34 H 3.475211 2.309149 6.371076 3.366068 2.063576 35 H 4.395667 4.985760 6.983088 2.537928 5.222316 36 H 4.792827 3.953890 5.492188 3.110952 5.218773 37 H 3.807222 4.640616 7.104798 3.857834 5.974243 38 H 5.275998 4.629494 6.440421 0.978115 2.462790 39 H 6.519095 4.506058 4.508953 2.339113 3.896138 40 H 6.953451 2.578651 2.616023 5.858761 5.248944 41 H 8.398247 5.207735 2.602850 4.774688 5.501420 42 H 5.941746 3.465076 6.164506 4.902963 2.137105 43 H 2.458085 6.836729 11.150903 6.243115 6.754723 44 H 8.099242 6.422302 7.213223 4.654512 3.141267 45 H 4.460954 8.715212 12.723931 7.101435 7.999187 46 H 4.925314 7.447265 10.203729 3.989875 5.989453 47 H 6.807331 10.869397 14.586898 8.555319 9.650914 48 H 7.140769 9.904128 12.468687 6.236266 8.083951 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958194 2.263724 0.000000 9 N 7.633109 10.635332 12.608799 0.000000 10 C 3.240263 3.009956 4.531472 10.396394 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566556 2.446062 3.625695 10.404141 1.555421 13 C 4.692807 3.474085 4.457985 11.854982 1.542537 14 C 3.050493 5.429872 7.079441 10.143482 2.570061 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537546 4.357271 4.733546 12.950511 2.585604 17 C 5.532676 3.771447 4.794578 12.265956 2.559820 18 C 1.384324 6.010958 7.768202 6.884059 4.467456 19 C 6.873646 5.288874 5.296740 14.257130 3.879800 20 C 6.870253 4.803278 5.348281 13.628001 3.857593 21 C 6.048934 2.209455 1.325951 12.216631 3.628888 22 C 2.320137 6.531670 7.994670 7.797481 4.856443 23 C 7.426521 5.450458 5.562058 14.542817 4.347264 24 C 2.461847 6.697404 8.586077 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656255 4.163060 26 C 3.755693 7.883846 9.659773 4.843555 6.864718 27 C 2.838256 6.471443 8.542950 4.846807 5.615126 28 C 4.892332 8.724901 10.565979 3.518451 7.959424 29 C 4.226366 7.467991 9.551910 3.521239 6.906405 30 C 5.089077 8.545898 10.523545 2.596356 7.985696 31 C 6.487330 9.668066 11.648436 1.163970 9.303086 32 H 3.334677 5.010474 6.143780 10.966606 2.150742 33 H 2.933027 2.742839 4.174207 9.418350 2.165306 34 H 4.045909 3.318163 3.932662 11.087485 2.198709 35 H 2.826214 5.329314 7.218626 9.362322 2.845343 36 H 4.087160 5.565237 7.048313 11.108715 2.785482 37 H 3.283410 6.432118 8.037183 10.194963 3.518417 38 H 3.789549 1.955362 4.093501 9.699040 1.947385 39 H 5.312556 3.618574 5.026591 11.573659 2.720135 40 H 7.600215 6.119323 5.845835 15.090238 4.741282 41 H 7.617601 5.381894 5.939589 14.049534 4.727915 42 H 6.399731 3.239110 2.152532 12.829252 4.032850 43 H 3.362963 7.398794 8.745728 7.767971 5.879040 44 H 7.108888 2.106050 2.152872 11.809203 5.000805 45 H 4.118721 8.312892 9.932574 5.643975 7.164561 46 H 2.455534 5.721221 7.879255 5.665598 4.826097 47 H 5.858997 9.678199 11.442017 3.498389 8.941534 48 H 4.854203 7.586910 9.732306 3.503402 7.224486 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176883 3.117258 1.397962 3.856926 4.507795 17 C 3.586201 3.662134 1.400478 3.651906 4.947124 18 C 3.693102 4.459649 5.944433 4.303325 2.231790 19 C 4.458001 4.424021 2.457947 4.878292 5.847117 20 C 4.761919 4.829534 2.447150 4.710302 6.199296 21 C 4.941081 2.548307 3.663142 6.170619 5.464748 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091409 5.112155 2.804804 5.214093 6.554168 24 C 4.957893 5.563966 7.076570 5.360066 3.595841 25 C 5.686743 3.495986 4.290465 6.627010 6.184583 26 C 6.194403 6.714476 8.378526 6.636020 4.748972 27 C 5.233978 5.791942 7.081815 5.410640 4.130384 28 C 7.386265 7.832965 9.479926 7.714772 5.997410 29 C 6.598500 7.055418 8.351326 6.685478 5.518910 30 C 7.568435 7.989989 9.476287 7.744371 6.327921 31 C 8.945428 9.309612 10.775918 9.054212 7.741596 32 H 1.093659 2.838213 2.639253 2.157247 2.111439 33 H 2.804597 1.091938 3.479494 4.158977 2.587047 34 H 2.781360 1.089330 2.839847 4.260678 3.137707 35 H 2.172721 4.201323 3.570767 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236625 2.422258 2.762343 3.796261 3.771561 39 H 3.774076 3.895029 2.132920 3.656858 4.977992 40 H 5.167467 5.105777 3.433306 5.655370 6.482979 41 H 5.645316 5.738288 3.432396 5.414083 7.059275 42 H 5.129775 2.887603 3.960046 6.446130 5.647555 43 H 4.968837 5.511730 7.240145 5.807234 3.512404 44 H 6.537439 4.479823 5.093923 7.346990 7.024443 45 H 6.384029 6.906560 8.651704 6.939494 4.881944 46 H 4.577294 5.181748 6.231804 4.653696 3.718301 47 H 8.327266 8.741160 10.466011 8.688272 6.895608 48 H 7.057960 7.474637 8.593891 7.015686 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669889 6.866497 0.000000 19 C 1.387567 2.790647 8.032032 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800902 4.352646 6.837764 4.569124 5.043403 22 C 6.691866 7.346469 1.374756 8.042661 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941564 7.844905 1.474387 9.298042 9.216257 25 C 4.952649 4.418293 7.270851 5.637831 5.159943 26 C 9.160860 9.208749 2.518006 10.530114 10.575912 27 C 8.135039 7.619911 2.489249 9.445292 8.997569 28 C 10.354928 10.202240 3.790253 11.718135 11.583958 29 C 9.456140 8.788643 3.771492 10.750169 10.157289 30 C 10.496202 10.022484 4.287724 11.826987 11.402484 31 C 11.842532 11.241080 5.720094 13.159601 12.612413 32 H 2.750740 3.857304 4.323177 3.978584 4.823993 33 H 4.149830 4.513290 3.628376 5.486152 5.771443 34 H 2.902045 4.139860 4.791178 4.181591 5.135333 35 H 4.588928 3.870987 4.121351 5.613337 5.026832 36 H 3.402005 3.024748 5.370346 4.186846 3.872564 37 H 4.571193 4.651742 4.315639 5.534682 5.600017 38 H 4.050795 2.940721 4.957543 5.114391 4.265024 39 H 3.355168 1.083173 6.667187 3.873757 2.151364 40 H 2.155750 3.873558 8.676211 1.082967 3.415447 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721620 4.830639 7.109793 4.414804 5.398657 43 H 7.612520 8.387923 2.218439 8.951155 9.636121 44 H 5.844305 4.979471 7.978428 6.428710 5.631610 45 H 9.289299 9.603525 2.749890 10.658835 10.943141 46 H 7.369378 6.657672 2.675478 8.636581 8.025438 47 H 11.288156 11.233566 4.665551 12.659246 12.613423 48 H 9.790285 8.865462 4.638582 11.031532 10.203235 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116596 8.889544 0.000000 24 C 7.804308 2.546449 9.844817 0.000000 25 C 2.096058 7.722289 5.704814 7.931755 0.000000 26 C 8.866461 3.040589 11.151280 1.406465 9.065494 27 C 7.928709 3.785775 9.802039 1.406135 7.695578 28 C 9.885581 4.426587 12.256479 2.431518 9.867183 29 C 9.051135 4.970837 11.038161 2.431243 8.620511 30 C 9.976754 5.237712 12.213621 2.813532 9.671272 31 C 11.193329 6.646523 13.486261 4.245917 10.733939 32 H 4.986681 4.229908 4.847642 5.704626 6.082913 33 H 3.212807 3.871120 6.152575 4.633061 3.882066 34 H 2.658149 4.642355 5.125876 6.040116 4.151327 35 H 6.441962 4.883770 5.769502 4.927684 6.570755 36 H 6.205533 5.795620 4.359811 6.424045 6.645258 37 H 7.051433 4.633137 5.967353 5.385283 7.643519 38 H 3.709966 5.718068 5.167904 5.629196 3.182079 39 H 4.733814 7.337596 3.378697 7.476984 4.359053 40 H 5.075424 8.535154 2.164661 10.006486 6.379548 41 H 5.829387 9.484965 2.145790 9.896380 5.632469 42 H 1.080850 6.991691 5.196265 8.194221 3.154959 43 H 7.673278 1.079819 9.861365 2.953570 8.536802 44 H 3.140449 8.543302 6.307220 8.497090 1.081039 45 H 9.046923 2.744149 11.396702 2.166607 9.473593 46 H 7.308789 4.047833 8.896040 2.148702 6.968505 47 H 10.748580 5.087279 13.247584 3.414328 10.790027 48 H 9.353581 5.911640 11.188427 3.414062 8.690976 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733648 4.909778 6.823697 6.145386 7.008901 34 H 7.083214 6.476359 8.293759 7.780466 8.610063 35 H 6.262556 4.725541 7.206748 5.914076 7.064965 36 H 7.717618 6.398438 8.780437 7.641866 8.755377 37 H 6.541031 5.591907 7.645920 6.848167 7.787933 38 H 6.965597 5.254133 7.809382 6.323616 7.537071 39 H 8.870156 7.072737 9.756061 8.149006 9.442413 40 H 11.179352 10.263175 12.416470 11.595523 12.615826 41 H 11.280764 9.549389 12.217301 10.632498 11.929670 42 H 9.188352 8.482216 10.289103 9.661907 10.512509 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627911 8.110048 10.316007 8.910174 9.992698 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969286 2.632002 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761371 0.000000 36 H 10.038574 2.504685 4.730626 4.559517 1.776004 37 H 9.102763 2.483431 4.864426 4.903144 1.774367 38 H 8.700175 4.050710 2.602132 3.472969 3.491863 39 H 10.592178 4.314121 4.552821 4.598602 3.559428 40 H 13.975277 4.506075 6.160860 4.660340 6.484495 41 H 13.077549 5.801478 6.627303 6.136241 5.586588 42 H 11.776152 4.948300 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722176 5.433225 5.936488 44 H 10.955822 7.016599 4.777118 5.203772 7.172626 45 H 4.590951 6.867871 5.948295 7.113297 6.724857 46 H 4.608234 5.582589 4.415849 5.965815 3.871703 47 H 2.679506 8.980833 7.715780 9.136447 8.224856 48 H 2.681522 8.061401 6.627399 8.296543 6.131082 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830393 0.000000 39 H 3.164185 4.713442 2.454634 0.000000 40 H 4.993425 6.183438 6.090259 4.956631 0.000000 41 H 4.535131 6.302390 4.815642 2.503486 4.302640 42 H 6.467758 7.226499 4.536981 5.388228 4.703644 43 H 6.827654 5.588287 6.718535 8.400803 9.375083 44 H 7.335238 8.394378 3.709958 4.758056 7.205008 45 H 8.026148 6.748362 7.500524 9.376270 11.218930 46 H 5.569764 4.982428 4.337208 6.054028 9.507589 47 H 9.765318 8.558174 8.841848 10.813938 13.319405 48 H 7.888277 7.263615 6.398455 8.119449 11.935397 41 42 43 44 45 41 H 0.000000 42 H 6.273386 0.000000 43 H 10.531268 7.666844 0.000000 44 H 5.920347 4.170250 9.359238 0.000000 45 H 11.718161 9.246045 2.271328 10.118304 0.000000 46 H 8.531351 7.926986 4.798472 7.359525 4.300287 47 H 13.268179 11.104840 4.721840 11.245058 2.456556 48 H 10.575606 10.055080 6.354236 8.859997 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694283 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6562914834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1627 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2263 2130. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000099 -0.000000440 -0.000000531 2 9 0.000000225 -0.000000796 -0.000000418 3 9 -0.000000095 -0.000000117 -0.000000153 4 8 0.000000051 0.000000479 0.000000062 5 7 -0.000000423 -0.000000116 0.000000786 6 7 -0.000000001 0.000000221 -0.000000299 7 7 -0.000000009 -0.000000108 0.000000703 8 7 -0.000000357 -0.000000708 0.000001567 9 7 -0.000000220 0.000001174 0.000000153 10 6 -0.000000047 -0.000000146 0.000000008 11 6 0.000000090 -0.000000126 -0.000000428 12 6 -0.000000041 -0.000000546 0.000000306 13 6 -0.000000113 -0.000000076 -0.000000022 14 6 0.000000134 0.000000201 -0.000000843 15 6 0.000000270 -0.000000564 -0.000000458 16 6 0.000000264 -0.000000463 0.000000120 17 6 -0.000000027 0.000000308 0.000000038 18 6 0.000000004 -0.000000021 -0.000000397 19 6 0.000000080 -0.000000493 -0.000000129 20 6 0.000000009 0.000000333 -0.000000022 21 6 -0.000000202 -0.000000635 0.000001076 22 6 0.000000204 -0.000000895 -0.000000486 23 6 0.000000086 -0.000000051 -0.000000148 24 6 0.000000084 0.000000177 -0.000000236 25 6 -0.000000219 -0.000000241 0.000001500 26 6 0.000000179 -0.000000005 -0.000000318 27 6 -0.000000015 0.000000601 -0.000000226 28 6 -0.000000021 0.000000271 -0.000000248 29 6 0.000000014 0.000000830 0.000000000 30 6 -0.000000059 0.000000699 -0.000000076 31 6 -0.000000059 0.000000977 0.000000005 32 1 0.000000144 -0.000000441 -0.000000536 33 1 -0.000000039 -0.000000399 0.000000368 34 1 -0.000000045 -0.000000793 0.000000247 35 1 0.000000091 0.000000543 -0.000000640 36 1 0.000000166 0.000000304 -0.000000806 37 1 0.000000233 0.000000177 -0.000001093 38 1 -0.000000070 0.000000454 0.000000396 39 1 -0.000000128 0.000000580 0.000000160 40 1 0.000000122 -0.000000797 -0.000000224 41 1 -0.000000080 0.000000611 0.000000068 42 1 -0.000000098 -0.000000949 0.000000817 43 1 0.000000235 -0.000000843 -0.000000521 44 1 -0.000000387 0.000000177 0.000001569 45 1 0.000000133 -0.000000344 -0.000000429 46 1 -0.000000052 0.000000686 -0.000000094 47 1 0.000000038 0.000000140 -0.000000258 48 1 -0.000000143 0.000001171 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001569 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000076 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -5.91D-12 DEPred=-1.17D-11 R= 5.07D-01 Trust test= 5.07D-01 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-7.59357334D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67083 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00390 0.00000 0.00000 0.00001 0.00001 -0.00389 D4 3.13391 0.00000 0.00000 0.00001 0.00001 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 0.00000 0.00000 -0.99644 D11 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0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.315192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801153 2.573661 2 9 0 -3.571801 -1.088436 1.762073 3 9 0 -7.055758 -1.114348 -1.388139 4 8 0 -0.881493 0.248946 -1.298835 5 7 0 -2.097697 2.061156 0.693432 6 7 0 1.545451 -1.031310 0.247028 7 7 0 -1.780924 2.763222 -0.430091 8 7 0 -3.429272 3.811258 0.714033 9 7 0 8.644195 1.043169 -1.642075 10 6 0 -1.567084 -0.226784 -0.158144 11 6 0 -0.895875 -1.588490 0.252267 12 6 0 -1.417773 0.807712 0.993749 13 6 0 -3.056456 -0.467851 -0.479200 14 6 0 -0.813846 -2.555115 -0.943462 15 6 0 0.473756 -1.417741 0.869459 16 6 0 -3.985246 -0.883653 0.479318 17 6 0 -3.549061 -0.283555 -1.777165 18 6 0 2.657254 -1.002421 1.071294 19 6 0 -5.327662 -1.107730 0.209043 20 6 0 -4.888883 -0.495664 -2.100921 21 6 0 -3.082337 2.703238 1.354404 22 6 0 2.414600 -1.387448 2.368533 23 6 0 -5.757332 -0.904312 -1.097015 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610173 3.797926 -0.369596 26 6 0 5.138487 -0.616788 1.258713 27 6 0 4.007946 -0.103755 -0.816665 28 6 0 6.344635 -0.202503 0.711607 29 6 0 5.210086 0.312387 -1.373801 30 6 0 6.390330 0.267277 -0.612925 31 6 0 7.633472 0.695266 -1.181390 32 1 0 -1.542248 -2.027669 1.017391 33 1 0 -0.355614 1.018408 1.134289 34 1 0 -1.835895 0.425651 1.924255 35 1 0 -0.157222 -2.147932 -1.712963 36 1 0 -1.803880 -2.721140 -1.375117 37 1 0 -0.415029 -3.519412 -0.617082 38 1 0 -1.049490 1.210162 -1.366281 39 1 0 -2.849508 0.027238 -2.543517 40 1 0 -6.008117 -1.427822 0.988363 41 1 0 -5.258944 -0.349804 -3.109115 42 1 0 -3.501922 2.336895 2.280675 43 1 0 3.102665 -1.446924 3.198615 44 1 0 -2.616105 4.564912 -1.131400 45 1 0 5.127368 -0.983313 2.279627 46 1 0 3.094398 -0.070028 -1.398065 47 1 0 7.254708 -0.241891 1.300147 48 1 0 5.242817 0.673985 -2.395834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456564 0.000000 3 F 8.782196 4.697070 0.000000 4 O 4.676224 4.288998 6.323615 0.000000 5 N 5.154886 3.637982 6.244929 2.955061 0.000000 6 N 2.575969 5.337124 8.755653 3.149413 4.799495 7 N 6.022558 4.779968 6.616441 2.808074 1.362184 8 N 7.241513 5.012555 6.467777 4.820051 2.199176 9 N 9.388879 12.859336 15.849540 9.564901 11.039888 10 C 3.913956 2.906642 5.694401 1.413340 2.498280 11 C 2.854686 3.112900 6.392175 2.404640 3.867676 12 C 3.742960 2.970781 6.415184 2.419867 1.457260 13 C 5.059760 2.382019 4.151933 2.432296 2.947909 14 C 3.923029 4.132480 6.421450 2.827299 5.063364 15 C 1.768805 4.155928 7.866536 3.052219 4.329674 16 C 5.260091 1.363207 3.601203 3.752051 3.504366 17 C 6.303253 3.629678 3.624705 2.761934 3.702429 18 C 2.554503 6.267831 10.020177 4.439162 5.669025 19 C 6.559972 2.344211 2.353158 4.886992 4.550731 20 C 7.441396 4.124174 2.363510 4.154150 4.704940 21 C 6.039656 3.844810 6.154964 4.231660 1.348581 22 C 1.725638 6.024466 10.191901 5.195343 5.921119 23 C 7.526499 3.603448 1.347137 5.014433 5.039110 24 C 4.000754 7.643274 11.181130 5.223402 6.599258 25 C 7.163514 5.417128 6.703066 4.055501 2.099769 26 C 4.730119 8.737559 12.488114 6.597780 7.736490 27 C 4.997736 8.066725 11.124452 4.925799 6.651775 28 C 6.107512 10.011197 13.594519 7.514160 8.740563 29 C 6.318624 9.429610 12.348551 6.092370 7.793288 30 C 6.798877 10.330665 13.539097 7.304123 8.773321 31 C 8.227313 11.721934 14.801721 8.527463 10.003813 32 H 2.781432 2.357073 6.084367 3.314283 4.139078 33 H 3.353846 3.895737 7.470156 2.605516 2.077627 34 H 3.475202 2.309141 6.371069 3.366069 2.063575 35 H 4.395668 4.985756 6.983095 2.537931 5.222318 36 H 4.792828 3.953888 5.492192 3.110952 5.218772 37 H 3.807225 4.640607 7.104798 3.857836 5.974242 38 H 5.275997 4.629493 6.440426 0.978115 2.462792 39 H 6.519096 4.506057 4.508953 2.339118 3.896137 40 H 6.953435 2.578652 2.616024 5.858763 5.248937 41 H 8.398245 5.207735 2.602850 4.774693 5.501416 42 H 5.941734 3.465072 6.164497 4.902965 2.137105 43 H 2.458085 6.836715 11.150897 6.243120 6.754727 44 H 8.099238 6.422296 7.213213 4.654511 3.141266 45 H 4.460954 8.715186 12.723924 7.101427 7.999148 46 H 4.925316 7.447270 10.203743 3.989899 5.989503 47 H 6.807331 10.869375 14.586896 8.555314 9.650887 48 H 7.140770 9.904131 12.468703 6.236284 8.083994 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635347 12.608813 0.000000 10 C 3.240263 3.009954 4.531470 10.396397 0.000000 11 C 2.504106 4.492919 5.982358 10.076066 1.572642 12 C 3.566552 2.446061 3.625694 10.404144 1.555421 13 C 4.692807 3.474080 4.457979 11.854986 1.542536 14 C 3.050496 5.429871 7.079439 10.143483 2.570062 15 C 1.298182 4.924720 6.526884 8.894939 2.576699 16 C 5.537541 4.357264 4.733538 12.950510 2.585602 17 C 5.532680 3.771442 4.794572 12.265967 2.559821 18 C 1.384325 6.010961 7.768201 6.884059 4.467456 19 C 6.873643 5.288867 5.296730 14.257132 3.879799 20 C 6.870257 4.803272 5.348272 13.628014 3.857593 21 C 6.048930 2.209456 1.325951 12.216639 3.628887 22 C 2.320137 6.531675 7.994670 7.797482 4.856444 23 C 7.426521 5.450451 5.562047 14.542825 4.347263 24 C 2.461847 6.697408 8.586079 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656273 4.163057 26 C 3.755695 7.883830 9.659749 4.843554 6.864712 27 C 2.838255 6.471477 8.542984 4.846807 5.615136 28 C 4.892333 8.724890 10.565961 3.518451 7.959419 29 C 4.226365 7.468025 9.551945 3.521239 6.906415 30 C 5.089077 8.545909 10.523555 2.596356 7.985698 31 C 6.487331 9.668079 11.648448 1.163970 9.303089 32 H 3.334677 5.010470 6.143774 10.966606 2.150741 33 H 2.933023 2.742840 4.174207 9.418353 2.165306 34 H 4.045902 3.318163 3.932661 11.087485 2.198709 35 H 2.826218 5.329316 7.218627 9.362323 2.845345 36 H 4.087162 5.565234 7.048310 11.108716 2.785481 37 H 3.283415 6.432117 8.037180 10.194964 3.518417 38 H 3.789549 1.955363 4.093504 9.699045 1.947386 39 H 5.312564 3.618571 5.026587 11.573674 2.720137 40 H 7.600209 6.119316 5.845825 15.090237 4.741281 41 H 7.617607 5.381889 5.939579 14.049550 4.727916 42 H 6.399726 3.239110 2.152531 12.829257 4.032850 43 H 3.362963 7.398803 8.745732 7.767973 5.879042 44 H 7.108889 2.106050 2.152872 11.809226 5.000802 45 H 4.118725 8.312858 9.932527 5.643974 7.164549 46 H 2.455531 5.721280 7.879315 5.665598 4.826116 47 H 5.858999 9.678176 11.441984 3.498389 8.941525 48 H 4.854202 7.586963 9.732363 3.503402 7.224500 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176878 3.117253 1.397962 3.856924 4.507789 17 C 3.586202 3.662133 1.400478 3.651910 4.947126 18 C 3.693103 4.459646 5.944433 4.303328 2.231790 19 C 4.457997 4.424016 2.457947 4.878292 5.847112 20 C 4.761920 4.829532 2.447150 4.710306 6.199297 21 C 4.941078 2.548306 3.663138 6.170617 5.464745 22 C 3.934239 4.625564 6.236000 4.770285 2.452552 23 C 5.091407 5.112151 2.804804 5.214095 6.554166 24 C 4.957893 5.563964 7.076571 5.360069 3.595842 25 C 5.686740 3.495985 4.290459 6.627009 6.184583 26 C 6.194405 6.714458 8.378521 6.636034 4.748974 27 C 5.233978 5.791960 7.081824 5.410630 4.130384 28 C 7.386267 7.832951 9.479923 7.714783 5.997410 29 C 6.598499 7.055434 8.351335 6.685470 5.518910 30 C 7.568436 7.989991 9.476290 7.744372 6.327922 31 C 8.945428 9.309614 10.775922 9.054213 7.741596 32 H 1.093659 2.838211 2.639251 2.157247 2.111438 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781357 1.089330 2.839844 4.260676 3.137703 35 H 2.172721 4.201323 3.570771 1.090451 2.756849 36 H 2.180768 4.267716 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236627 2.422259 2.762346 3.796263 3.771563 39 H 3.774079 3.895030 2.132920 3.656863 4.977997 40 H 5.167462 5.105771 3.433306 5.655368 6.482972 41 H 5.645317 5.738286 3.432396 5.414088 7.059277 42 H 5.129772 2.887603 3.960045 6.446128 5.647551 43 H 4.968836 5.511732 7.240144 5.807233 3.512404 44 H 6.537437 4.479822 5.093916 7.346988 7.024444 45 H 6.384034 6.906528 8.651694 6.939516 4.881947 46 H 4.577292 5.181784 6.231820 4.653674 3.718300 47 H 8.327268 8.741138 10.466005 8.688288 6.895609 48 H 7.057958 7.474665 8.593905 7.015670 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669883 6.866501 0.000000 19 C 1.387567 2.790647 8.032027 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800895 4.352642 6.837761 4.569115 5.043397 22 C 6.691858 7.346471 1.374757 8.042652 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941559 7.844911 1.474388 9.298039 9.216263 25 C 4.952642 4.418286 7.270852 5.637822 5.159934 26 C 9.160849 9.208751 2.518006 10.530105 10.575914 27 C 8.135043 7.619925 2.489249 9.445297 8.997582 28 C 10.354919 10.202244 3.790253 11.718128 11.583962 29 C 9.456145 8.788658 3.771493 10.750175 10.157304 30 C 10.496200 10.022493 4.287725 11.826987 11.402494 31 C 11.842531 11.241090 5.720094 13.159602 12.612424 32 H 2.750733 3.857302 4.323177 3.978577 4.823990 33 H 4.149826 4.513290 3.628373 5.486148 5.771441 34 H 2.902039 4.139858 4.791171 4.181584 5.135329 35 H 4.588928 3.870994 4.121354 5.613340 5.026840 36 H 3.402005 3.024751 5.370348 4.186848 3.872567 37 H 4.571189 4.651744 4.315643 5.534678 5.600019 38 H 4.050797 2.940727 4.957544 5.114394 4.265030 39 H 3.355168 1.083172 6.667195 3.873757 2.151364 40 H 2.155750 3.873558 8.676203 1.082967 3.415448 41 H 3.845016 2.168451 8.975963 3.404313 1.083824 42 H 3.721615 4.830636 7.109787 4.414797 5.398651 43 H 7.612512 8.387925 2.218439 8.951146 9.636121 44 H 5.844297 4.979463 7.978431 6.428701 5.631600 45 H 9.289283 9.603523 2.749891 10.658821 10.943139 46 H 7.369389 6.657692 2.675478 8.636592 8.025456 47 H 11.288143 11.233567 4.665551 12.659235 12.613425 48 H 9.790295 8.865481 4.638583 11.031542 10.203254 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116587 8.889539 0.000000 24 C 7.804307 2.546450 9.844818 0.000000 25 C 2.096057 7.722292 5.704804 7.931760 0.000000 26 C 8.866436 3.040588 11.151277 1.406466 9.065474 27 C 7.928737 3.785777 9.802048 1.406135 7.695615 28 C 9.885561 4.426587 12.256478 2.431518 9.867169 29 C 9.051163 4.970839 11.038171 2.431243 8.620549 30 C 9.976759 5.237713 12.213626 2.813532 9.671285 31 C 11.193337 6.646524 13.486268 4.245917 10.733955 32 H 4.986676 4.229907 4.847636 5.704626 6.082907 33 H 3.212806 3.871122 6.152571 4.633058 3.882066 34 H 2.658148 4.642350 5.125870 6.040111 4.151325 35 H 6.441964 4.883770 5.769508 4.927687 6.570757 36 H 6.205531 5.795621 4.359815 6.424048 6.645254 37 H 7.051431 4.633137 5.967352 5.385288 7.643517 38 H 3.709969 5.718070 5.167909 5.629198 3.182081 39 H 4.733812 7.337602 3.378697 7.476994 4.359049 40 H 5.075415 8.535142 2.164662 10.006479 6.379540 41 H 5.829381 9.484967 2.145790 9.896389 5.632461 42 H 1.080850 6.991686 5.196257 8.194217 3.154959 43 H 7.673280 1.079819 9.861360 2.953571 8.536809 44 H 3.140449 8.543307 6.307210 8.497097 1.081040 45 H 9.046876 2.744147 11.396695 2.166607 9.473552 46 H 7.308840 4.047836 8.896054 2.148702 6.968569 47 H 10.748546 5.087278 13.247580 3.414328 10.789998 48 H 9.353628 5.911642 11.188442 3.414062 8.691036 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733628 4.909799 6.823680 6.145404 7.008902 34 H 7.083193 6.476372 8.293742 7.780479 8.610061 35 H 6.262570 4.725530 7.206759 5.914067 7.064967 36 H 7.717630 6.398430 8.780447 7.641859 8.755379 37 H 6.541052 5.591892 7.645937 6.848154 7.787936 38 H 6.965587 5.254152 7.809374 6.323634 7.537075 39 H 8.870163 7.072755 9.756069 8.149024 9.442427 40 H 11.179340 10.263177 12.416460 11.595526 12.615822 41 H 11.280770 9.549404 12.217310 10.632516 11.929684 42 H 9.188324 8.482240 10.289081 9.661930 10.512511 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627894 8.110090 10.315996 8.910218 9.992715 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271140 0.000000 34 H 9.969285 2.631998 1.779506 0.000000 35 H 8.310311 3.063919 4.262854 4.761369 0.000000 36 H 10.038575 2.504685 4.730625 4.559515 1.776004 37 H 9.102765 2.483430 4.864427 4.903140 1.774367 38 H 8.700180 4.050711 2.602131 3.472970 3.491866 39 H 10.592192 4.314121 4.552822 4.598602 3.559437 40 H 13.975274 4.506067 6.160855 4.660332 6.484497 41 H 13.077565 5.801475 6.627302 6.136238 5.586598 42 H 11.776155 4.948295 3.598869 2.560377 6.873852 43 H 6.655948 5.164322 4.722181 5.433223 5.936487 44 H 10.955843 7.016594 4.777118 5.203771 7.172628 45 H 4.590950 6.867875 5.948258 7.113263 6.724880 46 H 4.608234 5.582587 4.415891 5.965844 3.871676 47 H 2.679506 8.980835 7.715754 9.136422 8.224873 48 H 2.681522 8.061399 6.627430 8.296566 6.131064 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830395 0.000000 39 H 3.164187 4.713446 2.454641 0.000000 40 H 4.993427 6.183433 6.090262 4.956631 0.000000 41 H 4.535135 6.302394 4.815648 2.503486 4.302640 42 H 6.467756 7.226496 4.536985 5.388227 4.703635 43 H 6.827653 5.588285 6.718540 8.400810 9.375070 44 H 7.335234 8.394377 3.709959 4.758050 7.204999 45 H 8.026170 6.748398 7.500504 9.376273 11.218912 46 H 5.569744 4.982395 4.337246 6.054052 9.507598 47 H 9.765334 8.558199 8.841833 10.813944 13.319391 48 H 7.888262 7.263591 6.398484 8.119472 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531270 7.666842 0.000000 44 H 5.920337 4.170250 9.359248 0.000000 45 H 11.718164 9.245995 2.271321 10.118265 0.000000 46 H 8.531371 7.927032 4.798477 7.359594 4.300288 47 H 13.268185 11.104804 4.721837 11.245031 2.456555 48 H 10.575628 10.055121 6.354240 8.860065 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694290 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567550207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1630 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2285 79. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000328 -0.000001164 -0.000000629 2 9 0.000000018 -0.000000911 0.000000001 3 9 0.000000175 -0.000000064 -0.000000085 4 8 -0.000000193 0.000000210 0.000000223 5 7 0.000000137 -0.000000672 0.000000768 6 7 0.000000153 -0.000000174 -0.000000414 7 7 -0.000000468 0.000000123 0.000001282 8 7 -0.000000190 -0.000000291 0.000001188 9 7 -0.000000066 0.000001223 0.000000078 10 6 0.000000059 0.000000011 0.000000009 11 6 0.000000160 -0.000000187 -0.000000498 12 6 -0.000000036 -0.000000313 0.000000368 13 6 0.000000152 -0.000000081 -0.000000058 14 6 0.000000194 0.000000293 -0.000000710 15 6 -0.000000009 0.000000111 -0.000000433 16 6 -0.000000122 -0.000000467 -0.000000400 17 6 -0.000000052 0.000000304 0.000000055 18 6 0.000000184 -0.000000281 -0.000000365 19 6 0.000000085 -0.000000466 -0.000000211 20 6 -0.000000072 0.000000283 0.000000060 21 6 -0.000000148 -0.000000730 0.000000928 22 6 0.000000129 -0.000000256 -0.000000483 23 6 -0.000000028 -0.000000122 -0.000000040 24 6 0.000000028 0.000000093 -0.000000307 25 6 -0.000000411 0.000000099 0.000001183 26 6 -0.000000010 -0.000000024 -0.000000329 27 6 -0.000000038 0.000000549 -0.000000028 28 6 0.000000077 0.000000240 -0.000000207 29 6 -0.000000150 0.000000869 -0.000000045 30 6 -0.000000031 0.000000680 -0.000000063 31 6 -0.000000123 0.000000972 0.000000049 32 1 0.000000222 -0.000000465 -0.000000636 33 1 -0.000000061 -0.000000397 0.000000383 34 1 0.000000086 -0.000000744 0.000000200 35 1 0.000000123 0.000000549 -0.000000691 36 1 0.000000156 0.000000315 -0.000000798 37 1 0.000000257 0.000000160 -0.000001118 38 1 -0.000000222 0.000000270 0.000000527 39 1 -0.000000039 0.000000643 0.000000091 40 1 0.000000142 -0.000000775 -0.000000284 41 1 -0.000000067 0.000000606 0.000000084 42 1 -0.000000137 -0.000001082 0.000000979 43 1 0.000000166 -0.000000766 -0.000000543 44 1 -0.000000398 0.000000160 0.000001629 45 1 0.000000140 -0.000000357 -0.000000458 46 1 -0.000000039 0.000000701 -0.000000074 47 1 0.000000060 0.000000127 -0.000000274 48 1 -0.000000120 0.000001198 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001629 RMS 0.000000474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000083 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -4.64D-11 DEPred=-1.32D-11 R= 3.53D+00 Trust test= 3.53D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-9.17133223D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67083 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.489737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751896 -1.801150 2.573671 2 9 0 -3.571816 -1.088431 1.762077 3 9 0 -7.055754 -1.114355 -1.388154 4 8 0 -0.881493 0.248938 -1.298828 5 7 0 -2.097695 2.061159 0.693428 6 7 0 1.545450 -1.031314 0.247034 7 7 0 -1.780918 2.763222 -0.430095 8 7 0 -3.429266 3.811266 0.714020 9 7 0 8.644187 1.043179 -1.642082 10 6 0 -1.567086 -0.226787 -0.158137 11 6 0 -0.895876 -1.588491 0.252279 12 6 0 -1.417775 0.807715 0.993752 13 6 0 -3.056457 -0.467855 -0.479197 14 6 0 -0.813846 -2.555119 -0.943448 15 6 0 0.473756 -1.417739 0.869468 16 6 0 -3.985252 -0.883653 0.479318 17 6 0 -3.549055 -0.283564 -1.777165 18 6 0 2.657255 -1.002421 1.071297 19 6 0 -5.327667 -1.107731 0.209037 20 6 0 -4.888875 -0.495674 -2.100928 21 6 0 -3.082337 2.703246 1.354394 22 6 0 2.414602 -1.387437 2.368539 23 6 0 -5.757330 -0.904318 -1.097025 24 6 0 3.950184 -0.573005 0.507602 25 6 0 -2.610164 3.797929 -0.369608 26 6 0 5.138495 -0.616829 1.258696 27 6 0 4.007935 -0.103716 -0.816652 28 6 0 6.344641 -0.202541 0.711589 29 6 0 5.210072 0.312429 -1.373789 30 6 0 6.390326 0.267282 -0.612929 31 6 0 7.633466 0.695274 -1.181396 32 1 0 -1.542248 -2.027669 1.017404 33 1 0 -0.355616 1.018410 1.134294 34 1 0 -1.835900 0.425659 1.924259 35 1 0 -0.157223 -2.147937 -1.712951 36 1 0 -1.803880 -2.721147 -1.375101 37 1 0 -0.415026 -3.519415 -0.617065 38 1 0 -1.049492 1.210154 -1.366279 39 1 0 -2.849498 0.027226 -2.543515 40 1 0 -6.008126 -1.427820 0.988354 41 1 0 -5.258931 -0.349818 -3.109124 42 1 0 -3.501925 2.336906 2.280665 43 1 0 3.102668 -1.446903 3.198622 44 1 0 -2.616091 4.564912 -1.131413 45 1 0 5.127385 -0.983390 2.279597 46 1 0 3.094379 -0.069961 -1.398039 47 1 0 7.254722 -0.241960 1.300115 48 1 0 5.242795 0.674059 -2.395811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456583 0.000000 3 F 8.782206 4.697069 0.000000 4 O 4.676224 4.289001 6.323611 0.000000 5 N 5.154892 3.637988 6.244936 2.955060 0.000000 6 N 2.575969 5.337137 8.755653 3.149411 4.799497 7 N 6.022561 4.779975 6.616448 2.808075 1.362184 8 N 7.241521 5.012561 6.467789 4.820050 2.199176 9 N 9.388878 12.859346 15.849530 9.564895 11.039879 10 C 3.913958 2.906646 5.694401 1.413339 2.498281 11 C 2.854687 3.112909 6.392177 2.404639 3.867678 12 C 3.742966 2.970788 6.415188 2.419866 1.457261 13 C 5.059766 2.382020 4.151933 2.432294 2.947913 14 C 3.923027 4.132486 6.421448 2.827297 5.063365 15 C 1.768805 4.155941 7.866539 3.052216 4.329675 16 C 5.260103 1.363208 3.601203 3.752050 3.504373 17 C 6.303255 3.629678 3.624704 2.761929 3.702433 18 C 2.554503 6.267846 10.020178 4.439158 5.669026 19 C 6.559986 2.344210 2.353157 4.886990 4.550738 20 C 7.441400 4.124174 2.363510 4.154145 4.704945 21 C 6.039666 3.844816 6.154973 4.231658 1.348581 22 C 1.725638 6.024483 10.191907 5.195339 5.921118 23 C 7.526509 3.603447 1.347137 5.014430 5.039117 24 C 4.000753 7.643288 11.181128 5.223398 6.599258 25 C 7.163520 5.417136 6.703077 4.055501 2.099771 26 C 4.730118 8.737580 12.488117 6.597782 7.736510 27 C 4.997735 8.066729 11.124443 4.925785 6.651747 28 C 6.107512 10.011216 13.594518 7.514162 8.740579 29 C 6.318623 9.429614 12.348539 6.092357 7.793261 30 C 6.798876 10.330676 13.539090 7.304118 8.773316 31 C 8.227312 11.721944 14.801713 8.527458 10.003805 32 H 2.781434 2.357085 6.084374 3.314283 4.139082 33 H 3.353849 3.895745 7.470160 2.605516 2.077626 34 H 3.475212 2.309150 6.371076 3.366068 2.063576 35 H 4.395667 4.985761 6.983088 2.537928 5.222316 36 H 4.792827 3.953890 5.492188 3.110952 5.218774 37 H 3.807222 4.640617 7.104799 3.857833 5.974243 38 H 5.275998 4.629494 6.440420 0.978115 2.462789 39 H 6.519094 4.506058 4.508953 2.339112 3.896138 40 H 6.953452 2.578651 2.616023 5.858761 5.248945 41 H 8.398247 5.207735 2.602850 4.774688 5.501420 42 H 5.941747 3.465076 6.164507 4.902963 2.137105 43 H 2.458085 6.836731 11.150903 6.243114 6.754722 44 H 8.099242 6.422303 7.213224 4.654512 3.141267 45 H 4.460954 8.715213 12.723931 7.101434 7.999187 46 H 4.925314 7.447266 10.203728 3.989875 5.989453 47 H 6.807331 10.869399 14.586898 8.555319 9.650914 48 H 7.140769 9.904129 12.468686 6.236266 8.083950 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958194 2.263724 0.000000 9 N 7.633109 10.635331 12.608798 0.000000 10 C 3.240263 3.009956 4.531472 10.396394 0.000000 11 C 2.504106 4.492921 5.982362 10.076065 1.572642 12 C 3.566556 2.446062 3.625695 10.404141 1.555421 13 C 4.692808 3.474086 4.457985 11.854982 1.542537 14 C 3.050492 5.429872 7.079441 10.143482 2.570061 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537547 4.357271 4.733547 12.950511 2.585604 17 C 5.532675 3.771447 4.794579 12.265955 2.559820 18 C 1.384324 6.010958 7.768202 6.884059 4.467456 19 C 6.873647 5.288875 5.296741 14.257130 3.879800 20 C 6.870253 4.803279 5.348282 13.628000 3.857593 21 C 6.048934 2.209455 1.325951 12.216631 3.628888 22 C 2.320137 6.531670 7.994670 7.797481 4.856443 23 C 7.426521 5.450459 5.562059 14.542817 4.347264 24 C 2.461847 6.697403 8.586077 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656254 4.163060 26 C 3.755693 7.883846 9.659773 4.843555 6.864718 27 C 2.838256 6.471443 8.542950 4.846807 5.615126 28 C 4.892332 8.724901 10.565979 3.518451 7.959424 29 C 4.226366 7.467991 9.551909 3.521239 6.906405 30 C 5.089077 8.545897 10.523545 2.596356 7.985696 31 C 6.487330 9.668065 11.648435 1.163970 9.303086 32 H 3.334677 5.010474 6.143780 10.966606 2.150742 33 H 2.933027 2.742839 4.174207 9.418350 2.165306 34 H 4.045909 3.318163 3.932662 11.087486 2.198709 35 H 2.826214 5.329314 7.218625 9.362322 2.845343 36 H 4.087159 5.565238 7.048314 11.108715 2.785482 37 H 3.283409 6.432118 8.037183 10.194963 3.518417 38 H 3.789549 1.955363 4.093501 9.699039 1.947385 39 H 5.312555 3.618574 5.026591 11.573657 2.720135 40 H 7.600216 6.119323 5.845836 15.090239 4.741282 41 H 7.617600 5.381895 5.939589 14.049532 4.727915 42 H 6.399732 3.239110 2.152532 12.829252 4.032850 43 H 3.362963 7.398794 8.745727 7.767971 5.879040 44 H 7.108888 2.106050 2.152872 11.809202 5.000805 45 H 4.118721 8.312892 9.932574 5.643975 7.164561 46 H 2.455534 5.721220 7.879255 5.665598 4.826097 47 H 5.858997 9.678199 11.442017 3.498389 8.941534 48 H 4.854203 7.586909 9.732305 3.503402 7.224486 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545965 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923352 3.896611 2.497642 0.000000 16 C 3.176883 3.117259 1.397962 3.856926 4.507795 17 C 3.586201 3.662134 1.400478 3.651906 4.947124 18 C 3.693102 4.459650 5.944433 4.303325 2.231790 19 C 4.458001 4.424021 2.457947 4.878293 5.847118 20 C 4.761919 4.829534 2.447150 4.710301 6.199296 21 C 4.941081 2.548307 3.663142 6.170619 5.464748 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091409 5.112156 2.804804 5.214093 6.554169 24 C 4.957893 5.563966 7.076570 5.360066 3.595841 25 C 5.686743 3.495986 4.290466 6.627011 6.184583 26 C 6.194403 6.714477 8.378526 6.636020 4.748972 27 C 5.233978 5.791942 7.081815 5.410640 4.130384 28 C 7.386265 7.832965 9.479926 7.714772 5.997410 29 C 6.598500 7.055418 8.351326 6.685477 5.518910 30 C 7.568435 7.989990 9.476287 7.744370 6.327921 31 C 8.945428 9.309612 10.775918 9.054211 7.741596 32 H 1.093659 2.838213 2.639254 2.157247 2.111439 33 H 2.804597 1.091938 3.479494 4.158977 2.587047 34 H 2.781360 1.089329 2.839847 4.260678 3.137708 35 H 2.172721 4.201323 3.570767 1.090451 2.756848 36 H 2.180768 4.267718 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236625 2.422258 2.762343 3.796261 3.771561 39 H 3.774076 3.895029 2.132920 3.656857 4.977992 40 H 5.167468 5.105777 3.433306 5.655370 6.482980 41 H 5.645316 5.738288 3.432396 5.414082 7.059274 42 H 5.129775 2.887603 3.960047 6.446130 5.647555 43 H 4.968837 5.511729 7.240145 5.807234 3.512404 44 H 6.537440 4.479823 5.093923 7.346990 7.024443 45 H 6.384029 6.906560 8.651704 6.939493 4.881944 46 H 4.577294 5.181749 6.231803 4.653696 3.718301 47 H 8.327266 8.741161 10.466011 8.688272 6.895608 48 H 7.057960 7.474638 8.593891 7.015686 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669890 6.866497 0.000000 19 C 1.387567 2.790647 8.032033 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800902 4.352646 6.837765 4.569124 5.043404 22 C 6.691867 7.346469 1.374756 8.042662 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941564 7.844905 1.474387 9.298043 9.216256 25 C 4.952650 4.418294 7.270850 5.637832 5.159943 26 C 9.160861 9.208748 2.518006 10.530114 10.575911 27 C 8.135039 7.619910 2.489249 9.445292 8.997568 28 C 10.354929 10.202240 3.790253 11.718136 11.583957 29 C 9.456141 8.788642 3.771492 10.750169 10.157288 30 C 10.496202 10.022483 4.287724 11.826988 11.402483 31 C 11.842533 11.241078 5.720094 13.159601 12.612412 32 H 2.750741 3.857304 4.323177 3.978585 4.823994 33 H 4.149830 4.513290 3.628376 5.486153 5.771443 34 H 2.902046 4.139861 4.791178 4.181592 5.135333 35 H 4.588928 3.870986 4.121351 5.613337 5.026831 36 H 3.402005 3.024748 5.370345 4.186846 3.872564 37 H 4.571194 4.651742 4.315638 5.534682 5.600017 38 H 4.050794 2.940721 4.957543 5.114390 4.265023 39 H 3.355168 1.083173 6.667186 3.873757 2.151364 40 H 2.155750 3.873557 8.676212 1.082967 3.415447 41 H 3.845016 2.168451 8.975957 3.404313 1.083824 42 H 3.721620 4.830639 7.109794 4.414805 5.398657 43 H 7.612521 8.387922 2.218439 8.951157 9.636121 44 H 5.844306 4.979472 7.978427 6.428711 5.631611 45 H 9.289300 9.603525 2.749890 10.658836 10.943141 46 H 7.369378 6.657671 2.675478 8.636581 8.025437 47 H 11.288157 11.233565 4.665551 12.659247 12.613422 48 H 9.790285 8.865461 4.638582 11.031531 10.203234 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116597 8.889544 0.000000 24 C 7.804309 2.546449 9.844817 0.000000 25 C 2.096058 7.722289 5.704815 7.931755 0.000000 26 C 8.866461 3.040589 11.151281 1.406465 9.065494 27 C 7.928709 3.785775 9.802039 1.406135 7.695577 28 C 9.885581 4.426587 12.256479 2.431518 9.867182 29 C 9.051135 4.970837 11.038160 2.431243 8.620510 30 C 9.976754 5.237712 12.213620 2.813532 9.671272 31 C 11.193329 6.646523 13.486260 4.245917 10.733938 32 H 4.986682 4.229908 4.847643 5.704626 6.082913 33 H 3.212807 3.871119 6.152575 4.633061 3.882066 34 H 2.658149 4.642355 5.125877 6.040117 4.151327 35 H 6.441962 4.883770 5.769501 4.927683 6.570754 36 H 6.205533 5.795620 4.359811 6.424044 6.645259 37 H 7.051433 4.633137 5.967353 5.385283 7.643519 38 H 3.709965 5.718067 5.167903 5.629196 3.182079 39 H 4.733814 7.337595 3.378697 7.476983 4.359054 40 H 5.075424 8.535156 2.164661 10.006486 6.379549 41 H 5.829387 9.484964 2.145790 9.896379 5.632470 42 H 1.080850 6.991691 5.196265 8.194222 3.154959 43 H 7.673278 1.079819 9.861366 2.953570 8.536801 44 H 3.140449 8.543301 6.307221 8.497089 1.081039 45 H 9.046923 2.744149 11.396703 2.166607 9.473593 46 H 7.308788 4.047833 8.896039 2.148702 6.968505 47 H 10.748580 5.087280 13.247584 3.414328 10.790026 48 H 9.353581 5.911640 11.188426 3.414062 8.690975 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733649 4.909778 6.823697 6.145386 7.008902 34 H 7.083215 6.476359 8.293760 7.780467 8.610063 35 H 6.262556 4.725541 7.206747 5.914076 7.064965 36 H 7.717617 6.398438 8.780436 7.641866 8.755377 37 H 6.541030 5.591906 7.645919 6.848167 7.787933 38 H 6.965597 5.254133 7.809382 6.323615 7.537071 39 H 8.870155 7.072736 9.756059 8.149004 9.442411 40 H 11.179353 10.263175 12.416471 11.595523 12.615826 41 H 11.280763 9.549387 12.217300 10.632497 11.929668 42 H 9.188353 8.482217 10.289104 9.661907 10.512510 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627910 8.110048 10.316006 8.910173 9.992697 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969286 2.632002 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761371 0.000000 36 H 10.038574 2.504685 4.730626 4.559517 1.776004 37 H 9.102763 2.483431 4.864426 4.903144 1.774367 38 H 8.700175 4.050710 2.602132 3.472968 3.491862 39 H 10.592176 4.314121 4.552820 4.598602 3.559427 40 H 13.975277 4.506077 6.160861 4.660341 6.484495 41 H 13.077548 5.801478 6.627303 6.136241 5.586587 42 H 11.776152 4.948300 3.598870 2.560377 6.873850 43 H 6.655946 5.164324 4.722176 5.433225 5.936488 44 H 10.955821 7.016600 4.777118 5.203772 7.172626 45 H 4.590951 6.867871 5.948295 7.113298 6.724856 46 H 4.608234 5.582589 4.415849 5.965815 3.871702 47 H 2.679506 8.980833 7.715780 9.136448 8.224856 48 H 2.681522 8.061401 6.627399 8.296544 6.131082 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830393 0.000000 39 H 3.164185 4.713441 2.454634 0.000000 40 H 4.993425 6.183438 6.090259 4.956631 0.000000 41 H 4.535131 6.302390 4.815641 2.503486 4.302640 42 H 6.467758 7.226499 4.536981 5.388227 4.703644 43 H 6.827654 5.588287 6.718534 8.400802 9.375085 44 H 7.335239 8.394378 3.709959 4.758056 7.205009 45 H 8.026148 6.748362 7.500523 9.376269 11.218931 46 H 5.569764 4.982427 4.337208 6.054027 9.507589 47 H 9.765318 8.558173 8.841847 10.813937 13.319407 48 H 7.888277 7.263615 6.398454 8.119447 11.935397 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531267 7.666844 0.000000 44 H 5.920347 4.170251 9.359237 0.000000 45 H 11.718160 9.246045 2.271328 10.118303 0.000000 46 H 8.531350 7.926986 4.798472 7.359525 4.300287 47 H 13.268178 11.104841 4.721840 11.245057 2.456556 48 H 10.575604 10.055080 6.354236 8.859996 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694282 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6562235792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1643 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 821 242. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000080 -0.000000358 -0.000000525 2 9 0.000000258 -0.000000785 -0.000000455 3 9 -0.000000107 -0.000000121 -0.000000157 4 8 0.000000080 0.000000523 0.000000049 5 7 -0.000000433 -0.000000097 0.000000751 6 7 0.000000015 0.000000274 -0.000000282 7 7 0.000000016 -0.000000126 0.000000675 8 7 -0.000000379 -0.000000707 0.000001573 9 7 -0.000000199 0.000001181 0.000000144 10 6 -0.000000056 -0.000000153 -0.000000005 11 6 0.000000083 -0.000000117 -0.000000423 12 6 -0.000000048 -0.000000568 0.000000305 13 6 -0.000000132 -0.000000080 0.000000023 14 6 0.000000122 0.000000194 -0.000000849 15 6 0.000000257 -0.000000652 -0.000000452 16 6 0.000000279 -0.000000461 0.000000140 17 6 -0.000000026 0.000000307 0.000000030 18 6 0.000000032 0.000000002 -0.000000378 19 6 0.000000088 -0.000000493 -0.000000132 20 6 0.000000006 0.000000335 -0.000000031 21 6 -0.000000207 -0.000000620 0.000001091 22 6 0.000000221 -0.000000948 -0.000000523 23 6 0.000000086 -0.000000050 -0.000000137 24 6 0.000000071 0.000000187 -0.000000245 25 6 -0.000000203 -0.000000284 0.000001534 26 6 0.000000150 -0.000000013 -0.000000320 27 6 -0.000000006 0.000000597 -0.000000206 28 6 -0.000000016 0.000000269 -0.000000234 29 6 -0.000000008 0.000000825 -0.000000005 30 6 -0.000000064 0.000000703 -0.000000088 31 6 -0.000000072 0.000000971 0.000000011 32 1 0.000000129 -0.000000439 -0.000000528 33 1 -0.000000043 -0.000000401 0.000000365 34 1 -0.000000057 -0.000000800 0.000000257 35 1 0.000000090 0.000000542 -0.000000637 36 1 0.000000166 0.000000302 -0.000000808 37 1 0.000000233 0.000000177 -0.000001091 38 1 -0.000000052 0.000000464 0.000000381 39 1 -0.000000137 0.000000574 0.000000161 40 1 0.000000124 -0.000000797 -0.000000225 41 1 -0.000000080 0.000000613 0.000000064 42 1 -0.000000102 -0.000000947 0.000000821 43 1 0.000000234 -0.000000849 -0.000000527 44 1 -0.000000387 0.000000171 0.000001572 45 1 0.000000136 -0.000000343 -0.000000429 46 1 -0.000000045 0.000000687 -0.000000094 47 1 0.000000045 0.000000140 -0.000000253 48 1 -0.000000142 0.000001170 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001573 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000575 RMS 0.000000091 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 2.82D-11 DEPred=-1.49D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.11302596D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67083 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 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2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 -0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.729542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751891 -1.801152 2.573661 2 9 0 -3.571799 -1.088436 1.762073 3 9 0 -7.055759 -1.114348 -1.388137 4 8 0 -0.881493 0.248946 -1.298835 5 7 0 -2.097697 2.061156 0.693432 6 7 0 1.545451 -1.031310 0.247028 7 7 0 -1.780925 2.763222 -0.430091 8 7 0 -3.429273 3.811258 0.714034 9 7 0 8.644196 1.043168 -1.642074 10 6 0 -1.567084 -0.226784 -0.158145 11 6 0 -0.895875 -1.588490 0.252267 12 6 0 -1.417773 0.807712 0.993749 13 6 0 -3.056456 -0.467851 -0.479201 14 6 0 -0.813846 -2.555114 -0.943463 15 6 0 0.473756 -1.417740 0.869458 16 6 0 -3.985245 -0.883653 0.479318 17 6 0 -3.549062 -0.283555 -1.777165 18 6 0 2.657254 -1.002421 1.071294 19 6 0 -5.327662 -1.107730 0.209044 20 6 0 -4.888884 -0.495663 -2.100921 21 6 0 -3.082338 2.703238 1.354404 22 6 0 2.414599 -1.387448 2.368532 23 6 0 -5.757332 -0.904312 -1.097014 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610175 3.797926 -0.369596 26 6 0 5.138486 -0.616787 1.258713 27 6 0 4.007947 -0.103756 -0.816666 28 6 0 6.344635 -0.202502 0.711608 29 6 0 5.210087 0.312385 -1.373802 30 6 0 6.390331 0.267277 -0.612924 31 6 0 7.633473 0.695265 -1.181390 32 1 0 -1.542248 -2.027669 1.017390 33 1 0 -0.355614 1.018409 1.134289 34 1 0 -1.835895 0.425651 1.924255 35 1 0 -0.157222 -2.147932 -1.712964 36 1 0 -1.803880 -2.721139 -1.375118 37 1 0 -0.415029 -3.519412 -0.617083 38 1 0 -1.049490 1.210163 -1.366282 39 1 0 -2.849509 0.027239 -2.543518 40 1 0 -6.008116 -1.427823 0.988364 41 1 0 -5.258946 -0.349803 -3.109114 42 1 0 -3.501921 2.336894 2.280675 43 1 0 3.102665 -1.446924 3.198615 44 1 0 -2.616106 4.564912 -1.131399 45 1 0 5.127368 -0.983311 2.279628 46 1 0 3.094399 -0.070030 -1.398066 47 1 0 7.254708 -0.241890 1.300148 48 1 0 5.242818 0.673982 -2.395835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456562 0.000000 3 F 8.782195 4.697070 0.000000 4 O 4.676224 4.288998 6.323615 0.000000 5 N 5.154885 3.637981 6.244929 2.955061 0.000000 6 N 2.575968 5.337122 8.755653 3.149413 4.799495 7 N 6.022557 4.779967 6.616440 2.808074 1.362184 8 N 7.241511 5.012554 6.467775 4.820051 2.199176 9 N 9.388879 12.859335 15.849541 9.564902 11.039889 10 C 3.913955 2.906641 5.694401 1.413340 2.498280 11 C 2.854686 3.112899 6.392175 2.404640 3.867676 12 C 3.742959 2.970780 6.415183 2.419867 1.457260 13 C 5.059759 2.382019 4.151933 2.432296 2.947908 14 C 3.923029 4.132479 6.421450 2.827299 5.063364 15 C 1.768805 4.155927 7.866536 3.052219 4.329674 16 C 5.260089 1.363207 3.601203 3.752051 3.504366 17 C 6.303252 3.629678 3.624705 2.761934 3.702429 18 C 2.554503 6.267829 10.020177 4.439162 5.669025 19 C 6.559971 2.344211 2.353158 4.886992 4.550730 20 C 7.441395 4.124174 2.363510 4.154151 4.704940 21 C 6.039654 3.844809 6.154963 4.231660 1.348581 22 C 1.725638 6.024464 10.191900 5.195344 5.921119 23 C 7.526498 3.603448 1.347138 5.014434 5.039110 24 C 4.000754 7.643273 11.181131 5.223402 6.599258 25 C 7.163513 5.417128 6.703065 4.055500 2.099769 26 C 4.730119 8.737557 12.488114 6.597780 7.736490 27 C 4.997736 8.066725 11.124453 4.925800 6.651776 28 C 6.107512 10.011195 13.594519 7.514160 8.740563 29 C 6.318624 9.429609 12.348552 6.092371 7.793289 30 C 6.798877 10.330664 13.539098 7.304124 8.773322 31 C 8.227313 11.721932 14.801722 8.527464 10.003814 32 H 2.781432 2.357072 6.084366 3.314284 4.139077 33 H 3.353846 3.895736 7.470156 2.605516 2.077627 34 H 3.475200 2.309140 6.371069 3.366069 2.063575 35 H 4.395668 4.985755 6.983095 2.537932 5.222318 36 H 4.792828 3.953887 5.492192 3.110953 5.218771 37 H 3.807226 4.640606 7.104798 3.857836 5.974242 38 H 5.275997 4.629493 6.440427 0.978115 2.462793 39 H 6.519096 4.506057 4.508953 2.339119 3.896137 40 H 6.953433 2.578652 2.616024 5.858763 5.248937 41 H 8.398244 5.207735 2.602850 4.774694 5.501416 42 H 5.941733 3.465071 6.164497 4.902965 2.137105 43 H 2.458085 6.836713 11.150896 6.243120 6.754727 44 H 8.099237 6.422295 7.213212 4.654511 3.141266 45 H 4.460954 8.715184 12.723924 7.101427 7.999148 46 H 4.925316 7.447270 10.203744 3.989901 5.989506 47 H 6.807331 10.869374 14.586896 8.555314 9.650886 48 H 7.140770 9.904131 12.468704 6.236285 8.083996 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635349 12.608815 0.000000 10 C 3.240263 3.009953 4.531470 10.396397 0.000000 11 C 2.504106 4.492919 5.982358 10.076066 1.572642 12 C 3.566552 2.446061 3.625694 10.404145 1.555421 13 C 4.692807 3.474079 4.457979 11.854987 1.542536 14 C 3.050496 5.429871 7.079439 10.143483 2.570062 15 C 1.298182 4.924720 6.526884 8.894939 2.576699 16 C 5.537540 4.357264 4.733538 12.950510 2.585602 17 C 5.532681 3.771441 4.794571 12.265968 2.559821 18 C 1.384325 6.010961 7.768201 6.884059 4.467456 19 C 6.873642 5.288867 5.296729 14.257132 3.879799 20 C 6.870258 4.803272 5.348271 13.628015 3.857593 21 C 6.048930 2.209456 1.325951 12.216641 3.628887 22 C 2.320137 6.531675 7.994670 7.797482 4.856444 23 C 7.426521 5.450450 5.562046 14.542826 4.347263 24 C 2.461847 6.697409 8.586080 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656275 4.163056 26 C 3.755695 7.883830 9.659749 4.843554 6.864712 27 C 2.838255 6.471479 8.542986 4.846807 5.615137 28 C 4.892333 8.724891 10.565962 3.518451 7.959420 29 C 4.226365 7.468028 9.551948 3.521239 6.906415 30 C 5.089077 8.545911 10.523556 2.596356 7.985698 31 C 6.487331 9.668081 11.648450 1.163970 9.303089 32 H 3.334677 5.010469 6.143773 10.966606 2.150741 33 H 2.933023 2.742840 4.174207 9.418353 2.165306 34 H 4.045902 3.318163 3.932661 11.087486 2.198709 35 H 2.826218 5.329316 7.218627 9.362323 2.845345 36 H 4.087163 5.565233 7.048309 11.108716 2.785481 37 H 3.283416 6.432117 8.037180 10.194964 3.518417 38 H 3.789550 1.955363 4.093504 9.699046 1.947387 39 H 5.312565 3.618571 5.026586 11.573676 2.720137 40 H 7.600208 6.119315 5.845824 15.090237 4.741280 41 H 7.617608 5.381888 5.939579 14.049552 4.727916 42 H 6.399725 3.239110 2.152531 12.829258 4.032851 43 H 3.362963 7.398803 8.745732 7.767973 5.879042 44 H 7.108890 2.106050 2.152872 11.809229 5.000802 45 H 4.118725 8.312857 9.932526 5.643974 7.164549 46 H 2.455531 5.721283 7.879318 5.665598 4.826116 47 H 5.858999 9.678176 11.441983 3.498389 8.941525 48 H 4.854202 7.586966 9.732366 3.503402 7.224501 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541453 2.545962 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176878 3.117253 1.397962 3.856924 4.507788 17 C 3.586203 3.662133 1.400478 3.651910 4.947126 18 C 3.693103 4.459646 5.944433 4.303328 2.231791 19 C 4.457996 4.424015 2.457947 4.878292 5.847111 20 C 4.761920 4.829532 2.447150 4.710306 6.199297 21 C 4.941078 2.548306 3.663138 6.170617 5.464745 22 C 3.934239 4.625564 6.235999 4.770285 2.452552 23 C 5.091407 5.112151 2.804804 5.214095 6.554166 24 C 4.957893 5.563964 7.076571 5.360069 3.595842 25 C 5.686740 3.495985 4.290459 6.627009 6.184583 26 C 6.194406 6.714458 8.378521 6.636034 4.748974 27 C 5.233978 5.791961 7.081825 5.410630 4.130384 28 C 7.386267 7.832950 9.479923 7.714784 5.997411 29 C 6.598499 7.055435 8.351336 6.685469 5.518910 30 C 7.568436 7.989991 9.476290 7.744372 6.327922 31 C 8.945428 9.309615 10.775922 9.054213 7.741596 32 H 1.093659 2.838211 2.639250 2.157247 2.111438 33 H 2.804597 1.091938 3.479492 4.158978 2.587047 34 H 2.781357 1.089330 2.839844 4.260675 3.137703 35 H 2.172721 4.201323 3.570771 1.090451 2.756849 36 H 2.180768 4.267716 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236627 2.422260 2.762346 3.796264 3.771563 39 H 3.774079 3.895030 2.132920 3.656863 4.977998 40 H 5.167461 5.105771 3.433306 5.655368 6.482971 41 H 5.645317 5.738286 3.432396 5.414088 7.059278 42 H 5.129772 2.887603 3.960044 6.446128 5.647551 43 H 4.968836 5.511731 7.240144 5.807233 3.512404 44 H 6.537436 4.479822 5.093915 7.346988 7.024444 45 H 6.384034 6.906527 8.651694 6.939517 4.881947 46 H 4.577292 5.181786 6.231821 4.653674 3.718300 47 H 8.327268 8.741137 10.466005 8.688289 6.895609 48 H 7.057958 7.474667 8.593906 7.015670 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669882 6.866501 0.000000 19 C 1.387567 2.790647 8.032026 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800895 4.352641 6.837761 4.569114 5.043396 22 C 6.691857 7.346471 1.374757 8.042651 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941558 7.844912 1.474387 9.298038 9.216263 25 C 4.952641 4.418286 7.270853 5.637821 5.159933 26 C 9.160849 9.208751 2.518006 10.530104 10.575914 27 C 8.135043 7.619926 2.489249 9.445297 8.997583 28 C 10.354918 10.202245 3.790253 11.718128 11.583963 29 C 9.456145 8.788659 3.771493 10.750175 10.157305 30 C 10.496199 10.022495 4.287725 11.826987 11.402495 31 C 11.842531 11.241091 5.720094 13.159602 12.612425 32 H 2.750732 3.857302 4.323177 3.978576 4.823989 33 H 4.149825 4.513290 3.628373 5.486147 5.771441 34 H 2.902038 4.139858 4.791171 4.181584 5.135329 35 H 4.588928 3.870995 4.121354 5.613340 5.026841 36 H 3.402005 3.024751 5.370348 4.186848 3.872567 37 H 4.571189 4.651745 4.315644 5.534678 5.600019 38 H 4.050797 2.940727 4.957545 5.114395 4.265030 39 H 3.355168 1.083172 6.667196 3.873757 2.151364 40 H 2.155750 3.873558 8.676202 1.082967 3.415448 41 H 3.845016 2.168451 8.975964 3.404313 1.083824 42 H 3.721614 4.830636 7.109787 4.414796 5.398651 43 H 7.612511 8.387925 2.218439 8.951145 9.636121 44 H 5.844296 4.979462 7.978432 6.428700 5.631599 45 H 9.289282 9.603523 2.749891 10.658820 10.943140 46 H 7.369390 6.657693 2.675478 8.636592 8.025458 47 H 11.288143 11.233568 4.665551 12.659235 12.613425 48 H 9.790295 8.865483 4.638583 11.031543 10.203256 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116587 8.889539 0.000000 24 C 7.804307 2.546450 9.844818 0.000000 25 C 2.096057 7.722293 5.704803 7.931760 0.000000 26 C 8.866435 3.040588 11.151277 1.406466 9.065475 27 C 7.928739 3.785777 9.802049 1.406135 7.695617 28 C 9.885561 4.426587 12.256478 2.431518 9.867170 29 C 9.051165 4.970839 11.038172 2.431243 8.620552 30 C 9.976760 5.237713 12.213627 2.813532 9.671287 31 C 11.193338 6.646524 13.486268 4.245917 10.733957 32 H 4.986675 4.229907 4.847635 5.704626 6.082907 33 H 3.212806 3.871122 6.152571 4.633059 3.882066 34 H 2.658148 4.642350 5.125869 6.040111 4.151325 35 H 6.441964 4.883770 5.769508 4.927687 6.570757 36 H 6.205530 5.795621 4.359815 6.424048 6.645254 37 H 7.051430 4.633137 5.967352 5.385288 7.643517 38 H 3.709969 5.718071 5.167909 5.629198 3.182081 39 H 4.733812 7.337603 3.378697 7.476996 4.359048 40 H 5.075414 8.535141 2.164662 10.006478 6.379539 41 H 5.829380 9.484967 2.145790 9.896390 5.632460 42 H 1.080850 6.991685 5.196256 8.194217 3.154959 43 H 7.673280 1.079819 9.861359 2.953571 8.536810 44 H 3.140449 8.543308 6.307209 8.497099 1.081039 45 H 9.046875 2.744147 11.396694 2.166607 9.473552 46 H 7.308843 4.047836 8.896055 2.148702 6.968572 47 H 10.748546 5.087278 13.247580 3.414328 10.789999 48 H 9.353630 5.911642 11.188443 3.414062 8.691040 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733627 4.909800 6.823680 6.145405 7.008903 34 H 7.083193 6.476373 8.293742 7.780480 8.610061 35 H 6.262571 4.725530 7.206760 5.914067 7.064967 36 H 7.717631 6.398430 8.780447 7.641859 8.755379 37 H 6.541053 5.591892 7.645938 6.848154 7.787936 38 H 6.965587 5.254153 7.809374 6.323635 7.537076 39 H 8.870164 7.072756 9.756070 8.149026 9.442428 40 H 11.179338 10.263177 12.416459 11.595526 12.615822 41 H 11.280771 9.549406 12.217311 10.632518 11.929685 42 H 9.188323 8.482241 10.289080 9.661932 10.512511 43 H 2.932050 4.329679 4.271318 5.333234 5.317430 44 H 9.627894 8.110092 10.315997 8.910221 9.992717 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271140 0.000000 34 H 9.969286 2.631997 1.779506 0.000000 35 H 8.310311 3.063919 4.262854 4.761369 0.000000 36 H 10.038575 2.504685 4.730625 4.559515 1.776004 37 H 9.102765 2.483430 4.864427 4.903140 1.774367 38 H 8.700181 4.050711 2.602131 3.472970 3.491867 39 H 10.592194 4.314121 4.552823 4.598602 3.559438 40 H 13.975274 4.506066 6.160854 4.660331 6.484496 41 H 13.077567 5.801475 6.627302 6.136237 5.586599 42 H 11.776156 4.948294 3.598869 2.560377 6.873852 43 H 6.655948 5.164322 4.722182 5.433222 5.936488 44 H 10.955845 7.016594 4.777118 5.203771 7.172629 45 H 4.590950 6.867875 5.948258 7.113262 6.724880 46 H 4.608234 5.582586 4.415892 5.965845 3.871675 47 H 2.679506 8.980835 7.715754 9.136421 8.224874 48 H 2.681522 8.061399 6.627431 8.296567 6.131064 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830396 0.000000 39 H 3.164187 4.713447 2.454641 0.000000 40 H 4.993427 6.183432 6.090263 4.956631 0.000000 41 H 4.535135 6.302394 4.815649 2.503486 4.302640 42 H 6.467756 7.226495 4.536986 5.388227 4.703634 43 H 6.827653 5.588285 6.718540 8.400811 9.375068 44 H 7.335233 8.394376 3.709959 4.758049 7.204998 45 H 8.026171 6.748400 7.500504 9.376274 11.218910 46 H 5.569743 4.982394 4.337248 6.054054 9.507598 47 H 9.765334 8.558200 8.841833 10.813945 13.319390 48 H 7.888262 7.263590 6.398485 8.119474 11.935406 41 42 43 44 45 41 H 0.000000 42 H 6.273381 0.000000 43 H 10.531270 7.666841 0.000000 44 H 5.920336 4.170250 9.359249 0.000000 45 H 11.718164 9.245994 2.271320 10.118264 0.000000 46 H 8.531373 7.927034 4.798477 7.359597 4.300288 47 H 13.268186 11.104803 4.721837 11.245032 2.456555 48 H 10.575630 10.055123 6.354240 8.860069 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694291 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6568183009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1294 816. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3195 629. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000348 -0.000001253 -0.000000637 2 9 -0.000000017 -0.000000922 0.000000041 3 9 0.000000188 -0.000000060 -0.000000081 4 8 -0.000000226 0.000000164 0.000000237 5 7 0.000000153 -0.000000694 0.000000800 6 7 0.000000142 -0.000000228 -0.000000431 7 7 -0.000000499 0.000000142 0.000001317 8 7 -0.000000168 -0.000000285 0.000001177 9 7 -0.000000083 0.000001217 0.000000085 10 6 0.000000070 0.000000019 0.000000021 11 6 0.000000166 -0.000000194 -0.000000503 12 6 -0.000000029 -0.000000289 0.000000372 13 6 0.000000174 -0.000000078 -0.000000103 14 6 0.000000206 0.000000299 -0.000000704 15 6 -0.000000001 0.000000203 -0.000000436 16 6 -0.000000140 -0.000000468 -0.000000426 17 6 -0.000000052 0.000000305 0.000000065 18 6 0.000000163 -0.000000308 -0.000000380 19 6 0.000000078 -0.000000465 -0.000000208 20 6 -0.000000070 0.000000280 0.000000069 21 6 -0.000000143 -0.000000750 0.000000914 22 6 0.000000112 -0.000000195 -0.000000450 23 6 -0.000000030 -0.000000124 -0.000000049 24 6 0.000000038 0.000000083 -0.000000300 25 6 -0.000000427 0.000000143 0.000001145 26 6 0.000000011 -0.000000017 -0.000000328 27 6 -0.000000046 0.000000551 -0.000000041 28 6 0.000000073 0.000000240 -0.000000215 29 6 -0.000000135 0.000000875 -0.000000042 30 6 -0.000000028 0.000000677 -0.000000053 31 6 -0.000000110 0.000000978 0.000000043 32 1 0.000000237 -0.000000467 -0.000000645 33 1 -0.000000059 -0.000000395 0.000000386 34 1 0.000000099 -0.000000738 0.000000189 35 1 0.000000124 0.000000550 -0.000000694 36 1 0.000000156 0.000000317 -0.000000796 37 1 0.000000258 0.000000159 -0.000001120 38 1 -0.000000241 0.000000258 0.000000543 39 1 -0.000000030 0.000000649 0.000000089 40 1 0.000000140 -0.000000776 -0.000000284 41 1 -0.000000067 0.000000604 0.000000088 42 1 -0.000000134 -0.000001084 0.000000978 43 1 0.000000166 -0.000000759 -0.000000539 44 1 -0.000000398 0.000000166 0.000001627 45 1 0.000000137 -0.000000357 -0.000000459 46 1 -0.000000046 0.000000700 -0.000000075 47 1 0.000000054 0.000000127 -0.000000279 48 1 -0.000000120 0.000001200 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001627 RMS 0.000000478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000636 RMS 0.000000100 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 4.37D-11 DEPred=-1.73D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.34910984D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67083 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92919 A15 1.94298 -0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 -0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 -0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 -0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 -0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 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D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.018110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751897 -1.801150 2.573671 2 9 0 -3.571817 -1.088431 1.762077 3 9 0 -7.055754 -1.114356 -1.388156 4 8 0 -0.881493 0.248938 -1.298827 5 7 0 -2.097695 2.061160 0.693428 6 7 0 1.545450 -1.031315 0.247034 7 7 0 -1.780917 2.763222 -0.430095 8 7 0 -3.429266 3.811266 0.714019 9 7 0 8.644186 1.043180 -1.642083 10 6 0 -1.567086 -0.226787 -0.158136 11 6 0 -0.895876 -1.588492 0.252280 12 6 0 -1.417776 0.807715 0.993753 13 6 0 -3.056457 -0.467856 -0.479197 14 6 0 -0.813845 -2.555119 -0.943447 15 6 0 0.473756 -1.417739 0.869469 16 6 0 -3.985252 -0.883653 0.479317 17 6 0 -3.549055 -0.283565 -1.777165 18 6 0 2.657255 -1.002421 1.071297 19 6 0 -5.327668 -1.107731 0.209036 20 6 0 -4.888874 -0.495675 -2.100929 21 6 0 -3.082337 2.703247 1.354394 22 6 0 2.414602 -1.387437 2.368540 23 6 0 -5.757329 -0.904318 -1.097026 24 6 0 3.950184 -0.573005 0.507602 25 6 0 -2.610164 3.797929 -0.369608 26 6 0 5.138495 -0.616830 1.258695 27 6 0 4.007934 -0.103714 -0.816651 28 6 0 6.344641 -0.202542 0.711588 29 6 0 5.210071 0.312430 -1.373789 30 6 0 6.390325 0.267282 -0.612929 31 6 0 7.633465 0.695274 -1.181397 32 1 0 -1.542248 -2.027669 1.017405 33 1 0 -0.355616 1.018410 1.134294 34 1 0 -1.835900 0.425659 1.924260 35 1 0 -0.157223 -2.147937 -1.712950 36 1 0 -1.803880 -2.721148 -1.375100 37 1 0 -0.415026 -3.519415 -0.617065 38 1 0 -1.049492 1.210153 -1.366278 39 1 0 -2.849497 0.027226 -2.543515 40 1 0 -6.008127 -1.427820 0.988353 41 1 0 -5.258930 -0.349819 -3.109125 42 1 0 -3.501926 2.336907 2.280665 43 1 0 3.102668 -1.446901 3.198623 44 1 0 -2.616089 4.564912 -1.131413 45 1 0 5.127385 -0.983393 2.279596 46 1 0 3.094378 -0.069958 -1.398038 47 1 0 7.254723 -0.241962 1.300114 48 1 0 5.242794 0.674061 -2.395811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456586 0.000000 3 F 8.782208 4.697069 0.000000 4 O 4.676224 4.289001 6.323610 0.000000 5 N 5.154893 3.637989 6.244937 2.955060 0.000000 6 N 2.575969 5.337138 8.755653 3.149410 4.799497 7 N 6.022562 4.779976 6.616449 2.808075 1.362184 8 N 7.241522 5.012562 6.467790 4.820050 2.199176 9 N 9.388878 12.859348 15.849529 9.564895 11.039879 10 C 3.913958 2.906647 5.694401 1.413339 2.498281 11 C 2.854687 3.112910 6.392178 2.404639 3.867678 12 C 3.742967 2.970789 6.415189 2.419866 1.457261 13 C 5.059766 2.382020 4.151933 2.432294 2.947913 14 C 3.923027 4.132487 6.421447 2.827297 5.063365 15 C 1.768805 4.155943 7.866539 3.052216 4.329675 16 C 5.260105 1.363208 3.601203 3.752050 3.504374 17 C 6.303255 3.629678 3.624704 2.761929 3.702433 18 C 2.554503 6.267847 10.020178 4.439158 5.669026 19 C 6.559987 2.344210 2.353157 4.886990 4.550739 20 C 7.441401 4.124174 2.363509 4.154145 4.704946 21 C 6.039667 3.844816 6.154974 4.231658 1.348581 22 C 1.725638 6.024485 10.191907 5.195339 5.921118 23 C 7.526510 3.603447 1.347137 5.014429 5.039118 24 C 4.000753 7.643290 11.181128 5.223397 6.599257 25 C 7.163521 5.417136 6.703078 4.055501 2.099771 26 C 4.730118 8.737582 12.488117 6.597782 7.736511 27 C 4.997735 8.066730 11.124442 4.925785 6.651746 28 C 6.107512 10.011218 13.594518 7.514161 8.740579 29 C 6.318622 9.429615 12.348538 6.092357 7.793260 30 C 6.798876 10.330677 13.539089 7.304118 8.773315 31 C 8.227312 11.721945 14.801712 8.527457 10.003804 32 H 2.781434 2.357086 6.084375 3.314282 4.139082 33 H 3.353850 3.895746 7.470160 2.605516 2.077626 34 H 3.475213 2.309152 6.371077 3.366068 2.063576 35 H 4.395666 4.985762 6.983087 2.537927 5.222316 36 H 4.792827 3.953890 5.492188 3.110952 5.218774 37 H 3.807222 4.640618 7.104799 3.857833 5.974243 38 H 5.275998 4.629494 6.440419 0.978115 2.462789 39 H 6.519094 4.506058 4.508953 2.339111 3.896138 40 H 6.953454 2.578651 2.616023 5.858761 5.248946 41 H 8.398248 5.207735 2.602850 4.774687 5.501421 42 H 5.941748 3.465076 6.164508 4.902963 2.137105 43 H 2.458085 6.836733 11.150904 6.243114 6.754722 44 H 8.099243 6.422304 7.213225 4.654513 3.141267 45 H 4.460954 8.715216 12.723932 7.101434 7.999189 46 H 4.925314 7.447267 10.203727 3.989874 5.989451 47 H 6.807331 10.869401 14.586898 8.555319 9.650915 48 H 7.140769 9.904130 12.468684 6.236265 8.083949 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958194 2.263724 0.000000 9 N 7.633109 10.635330 12.608797 0.000000 10 C 3.240264 3.009957 4.531473 10.396394 0.000000 11 C 2.504106 4.492922 5.982362 10.076065 1.572642 12 C 3.566557 2.446062 3.625695 10.404141 1.555422 13 C 4.692808 3.474086 4.457986 11.854981 1.542537 14 C 3.050492 5.429872 7.079441 10.143481 2.570061 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537547 4.357272 4.733547 12.950512 2.585604 17 C 5.532675 3.771448 4.794579 12.265954 2.559820 18 C 1.384324 6.010958 7.768202 6.884059 4.467456 19 C 6.873647 5.288876 5.296742 14.257130 3.879800 20 C 6.870253 4.803279 5.348283 13.627999 3.857593 21 C 6.048935 2.209455 1.325951 12.216630 3.628888 22 C 2.320137 6.531669 7.994669 7.797481 4.856443 23 C 7.426521 5.450459 5.562060 14.542816 4.347264 24 C 2.461847 6.697403 8.586077 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656253 4.163060 26 C 3.755693 7.883846 9.659774 4.843555 6.864719 27 C 2.838256 6.471441 8.542948 4.846807 5.615126 28 C 4.892332 8.724901 10.565979 3.518451 7.959424 29 C 4.226366 7.467989 9.551908 3.521239 6.906405 30 C 5.089077 8.545896 10.523544 2.596356 7.985696 31 C 6.487330 9.668064 11.648435 1.163970 9.303086 32 H 3.334677 5.010475 6.143781 10.966606 2.150742 33 H 2.933028 2.742839 4.174207 9.418350 2.165306 34 H 4.045910 3.318163 3.932662 11.087486 2.198709 35 H 2.826213 5.329314 7.218625 9.362322 2.845343 36 H 4.087159 5.565238 7.048314 11.108715 2.785482 37 H 3.283409 6.432118 8.037184 10.194962 3.518417 38 H 3.789549 1.955363 4.093500 9.699039 1.947385 39 H 5.312554 3.618575 5.026592 11.573655 2.720135 40 H 7.600217 6.119324 5.845837 15.090239 4.741283 41 H 7.617599 5.381895 5.939590 14.049530 4.727915 42 H 6.399732 3.239110 2.152532 12.829252 4.032850 43 H 3.362963 7.398793 8.745727 7.767970 5.879040 44 H 7.108888 2.106050 2.152872 11.809200 5.000806 45 H 4.118721 8.312893 9.932576 5.643975 7.164561 46 H 2.455534 5.721218 7.879253 5.665598 4.826096 47 H 5.858997 9.678199 11.442018 3.498389 8.941534 48 H 4.854203 7.586907 9.732303 3.503402 7.224485 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545965 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923352 3.896612 2.497642 0.000000 16 C 3.176884 3.117259 1.397962 3.856926 4.507796 17 C 3.586201 3.662134 1.400478 3.651906 4.947124 18 C 3.693102 4.459650 5.944433 4.303325 2.231790 19 C 4.458002 4.424022 2.457947 4.878293 5.847119 20 C 4.761920 4.829534 2.447150 4.710301 6.199296 21 C 4.941081 2.548307 3.663143 6.170619 5.464748 22 C 3.934240 4.625565 6.236001 4.770284 2.452552 23 C 5.091409 5.112156 2.804804 5.214093 6.554169 24 C 4.957893 5.563966 7.076570 5.360065 3.595841 25 C 5.686744 3.495986 4.290467 6.627011 6.184583 26 C 6.194403 6.714477 8.378526 6.636019 4.748972 27 C 5.233978 5.791942 7.081814 5.410640 4.130384 28 C 7.386265 7.832966 9.479926 7.714771 5.997410 29 C 6.598500 7.055418 8.351325 6.685477 5.518910 30 C 7.568435 7.989990 9.476286 7.744370 6.327921 31 C 8.945428 9.309612 10.775917 9.054211 7.741596 32 H 1.093659 2.838214 2.639254 2.157247 2.111439 33 H 2.804597 1.091938 3.479494 4.158977 2.587047 34 H 2.781361 1.089329 2.839847 4.260679 3.137708 35 H 2.172721 4.201323 3.570767 1.090451 2.756848 36 H 2.180768 4.267718 2.729270 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236625 2.422258 2.762342 3.796261 3.771561 39 H 3.774076 3.895029 2.132920 3.656856 4.977991 40 H 5.167468 5.105778 3.433306 5.655371 6.482981 41 H 5.645316 5.738288 3.432396 5.414082 7.059274 42 H 5.129775 2.887603 3.960047 6.446130 5.647556 43 H 4.968837 5.511729 7.240145 5.807234 3.512404 44 H 6.537440 4.479823 5.093924 7.346990 7.024443 45 H 6.384029 6.906562 8.651704 6.939492 4.881944 46 H 4.577294 5.181747 6.231803 4.653697 3.718301 47 H 8.327266 8.741162 10.466011 8.688271 6.895608 48 H 7.057960 7.474637 8.593890 7.015686 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669891 6.866496 0.000000 19 C 1.387567 2.790647 8.032034 0.000000 20 C 2.761291 1.394608 8.201455 2.429627 0.000000 21 C 3.800903 4.352646 6.837765 4.569125 5.043404 22 C 6.691868 7.346469 1.374756 8.042663 8.608841 23 C 2.371823 2.392572 8.690022 1.389886 1.388893 24 C 7.941565 7.844904 1.474387 9.298043 9.216256 25 C 4.952651 4.418294 7.270850 5.637832 5.159944 26 C 9.160862 9.208748 2.518006 10.530115 10.575911 27 C 8.135040 7.619909 2.489249 9.445292 8.997566 28 C 10.354930 10.202239 3.790253 11.718136 11.583957 29 C 9.456141 8.788641 3.771492 10.750169 10.157287 30 C 10.496202 10.022482 4.287724 11.826988 11.402482 31 C 11.842533 11.241077 5.720094 13.159601 12.612410 32 H 2.750742 3.857304 4.323177 3.978586 4.823994 33 H 4.149831 4.513290 3.628376 5.486153 5.771443 34 H 2.902046 4.139861 4.791179 4.181593 5.135334 35 H 4.588928 3.870985 4.121350 5.613337 5.026830 36 H 3.402005 3.024748 5.370345 4.186846 3.872563 37 H 4.571194 4.651742 4.315638 5.534683 5.600016 38 H 4.050794 2.940720 4.957543 5.114390 4.265022 39 H 3.355168 1.083173 6.667185 3.873757 2.151364 40 H 2.155750 3.873557 8.676214 1.082967 3.415447 41 H 3.845016 2.168451 8.975956 3.404313 1.083824 42 H 3.721621 4.830639 7.109795 4.414806 5.398657 43 H 7.612522 8.387922 2.218439 8.951158 9.636121 44 H 5.844307 4.979473 7.978427 6.428712 5.631612 45 H 9.289301 9.603524 2.749890 10.658837 10.943141 46 H 7.369378 6.657670 2.675477 8.636580 8.025436 47 H 11.288158 11.233565 4.665551 12.659248 12.613422 48 H 9.790285 8.865460 4.638582 11.031531 10.203232 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116597 8.889545 0.000000 24 C 7.804309 2.546449 9.844817 0.000000 25 C 2.096058 7.722288 5.704816 7.931754 0.000000 26 C 8.866462 3.040589 11.151281 1.406465 9.065494 27 C 7.928708 3.785775 9.802038 1.406135 7.695576 28 C 9.885582 4.426587 12.256479 2.431518 9.867182 29 C 9.051134 4.970837 11.038159 2.431243 8.620508 30 C 9.976754 5.237712 12.213620 2.813532 9.671271 31 C 11.193329 6.646523 13.486260 4.245917 10.733937 32 H 4.986682 4.229908 4.847643 5.704626 6.082914 33 H 3.212807 3.871119 6.152575 4.633061 3.882066 34 H 2.658149 4.642356 5.125877 6.040118 4.151327 35 H 6.441962 4.883769 5.769501 4.927683 6.570754 36 H 6.205533 5.795620 4.359811 6.424044 6.645259 37 H 7.051434 4.633137 5.967353 5.385282 7.643519 38 H 3.709965 5.718067 5.167903 5.629196 3.182079 39 H 4.733814 7.337594 3.378697 7.476981 4.359054 40 H 5.075425 8.535157 2.164661 10.006487 6.379550 41 H 5.829388 9.484964 2.145790 9.896378 5.632471 42 H 1.080850 6.991692 5.196266 8.194222 3.154959 43 H 7.673278 1.079819 9.861367 2.953570 8.536800 44 H 3.140449 8.543301 6.307222 8.497088 1.081039 45 H 9.046925 2.744150 11.396703 2.166607 9.473594 46 H 7.308787 4.047833 8.896038 2.148702 6.968502 47 H 10.748582 5.087280 13.247584 3.414328 10.790027 48 H 9.353579 5.911639 11.188425 3.414062 8.690972 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733650 4.909778 6.823698 6.145386 7.008902 34 H 7.083216 6.476359 8.293761 7.780467 8.610064 35 H 6.262555 4.725541 7.206746 5.914076 7.064965 36 H 7.717617 6.398438 8.780436 7.641866 8.755377 37 H 6.541029 5.591907 7.645918 6.848167 7.787932 38 H 6.965597 5.254132 7.809382 6.323615 7.537070 39 H 8.870154 7.072734 9.756058 8.149003 9.442410 40 H 11.179355 10.263176 12.416473 11.595523 12.615827 41 H 11.280762 9.549385 12.217299 10.632495 11.929667 42 H 9.188354 8.482216 10.289105 9.661906 10.512510 43 H 2.932052 4.329675 4.271319 5.333231 5.317428 44 H 9.627910 8.110045 10.316005 8.910171 9.992695 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969287 2.632003 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761371 0.000000 36 H 10.038573 2.504685 4.730626 4.559517 1.776004 37 H 9.102762 2.483431 4.864426 4.903145 1.774367 38 H 8.700175 4.050710 2.602132 3.472968 3.491862 39 H 10.592174 4.314121 4.552820 4.598602 3.559425 40 H 13.975278 4.506078 6.160862 4.660342 6.484495 41 H 13.077546 5.801479 6.627303 6.136242 5.586586 42 H 11.776152 4.948301 3.598870 2.560377 6.873850 43 H 6.655946 5.164325 4.722175 5.433225 5.936488 44 H 10.955819 7.016601 4.777118 5.203773 7.172626 45 H 4.590951 6.867871 5.948296 7.113300 6.724855 46 H 4.608234 5.582589 4.415848 5.965815 3.871703 47 H 2.679506 8.980833 7.715781 9.136449 8.224855 48 H 2.681522 8.061401 6.627399 8.296543 6.131082 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830392 0.000000 39 H 3.164185 4.713441 2.454633 0.000000 40 H 4.993425 6.183439 6.090258 4.956631 0.000000 41 H 4.535130 6.302389 4.815640 2.503486 4.302639 42 H 6.467758 7.226499 4.536980 5.388227 4.703645 43 H 6.827654 5.588287 6.718534 8.400801 9.375086 44 H 7.335239 8.394378 3.709959 4.758057 7.205010 45 H 8.026147 6.748361 7.500524 9.376268 11.218933 46 H 5.569764 4.982428 4.337206 6.054025 9.507589 47 H 9.765317 8.558172 8.841848 10.813935 13.319408 48 H 7.888277 7.263615 6.398453 8.119445 11.935397 41 42 43 44 45 41 H 0.000000 42 H 6.273387 0.000000 43 H 10.531267 7.666845 0.000000 44 H 5.920349 4.170251 9.359236 0.000000 45 H 11.718160 9.246048 2.271328 10.118304 0.000000 46 H 8.531348 7.926984 4.798472 7.359522 4.300287 47 H 13.268177 11.104843 4.721840 11.245057 2.456556 48 H 10.575602 10.055078 6.354236 8.859993 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694282 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6561488940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 20. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3591 3036. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 20. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2846 2660. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000057 -0.000000263 -0.000000515 2 9 0.000000295 -0.000000773 -0.000000496 3 9 -0.000000123 -0.000000125 -0.000000162 4 8 0.000000115 0.000000572 0.000000035 5 7 -0.000000456 -0.000000069 0.000000720 6 7 0.000000019 0.000000330 -0.000000264 7 7 0.000000052 -0.000000150 0.000000635 8 7 -0.000000403 -0.000000717 0.000001588 9 7 -0.000000189 0.000001185 0.000000139 10 6 -0.000000067 -0.000000165 -0.000000017 11 6 0.000000076 -0.000000108 -0.000000415 12 6 -0.000000055 -0.000000594 0.000000301 13 6 -0.000000157 -0.000000083 0.000000066 14 6 0.000000110 0.000000186 -0.000000857 15 6 0.000000257 -0.000000749 -0.000000453 16 6 0.000000302 -0.000000459 0.000000168 17 6 -0.000000026 0.000000307 0.000000021 18 6 0.000000046 0.000000033 -0.000000365 19 6 0.000000093 -0.000000494 -0.000000134 20 6 0.000000005 0.000000339 -0.000000040 21 6 -0.000000210 -0.000000601 0.000001106 22 6 0.000000239 -0.000001017 -0.000000552 23 6 0.000000090 -0.000000047 -0.000000130 24 6 0.000000062 0.000000198 -0.000000250 25 6 -0.000000186 -0.000000330 0.000001575 26 6 0.000000136 -0.000000018 -0.000000320 27 6 0.000000000 0.000000596 -0.000000198 28 6 -0.000000014 0.000000269 -0.000000224 29 6 -0.000000022 0.000000819 -0.000000008 30 6 -0.000000070 0.000000706 -0.000000096 31 6 -0.000000074 0.000000969 0.000000012 32 1 0.000000114 -0.000000436 -0.000000518 33 1 -0.000000046 -0.000000404 0.000000361 34 1 -0.000000071 -0.000000807 0.000000268 35 1 0.000000088 0.000000541 -0.000000633 36 1 0.000000166 0.000000300 -0.000000809 37 1 0.000000232 0.000000179 -0.000001088 38 1 -0.000000032 0.000000478 0.000000364 39 1 -0.000000147 0.000000567 0.000000164 40 1 0.000000125 -0.000000797 -0.000000224 41 1 -0.000000080 0.000000614 0.000000060 42 1 -0.000000105 -0.000000943 0.000000820 43 1 0.000000235 -0.000000857 -0.000000530 44 1 -0.000000387 0.000000164 0.000001574 45 1 0.000000138 -0.000000343 -0.000000427 46 1 -0.000000039 0.000000687 -0.000000094 47 1 0.000000050 0.000000140 -0.000000249 48 1 -0.000000141 0.000001169 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001588 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000702 RMS 0.000000110 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -2.27D-12 DEPred=-2.02D-11 R= 1.13D-01 Trust test= 1.13D-01 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.63346407D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67083 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 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2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.377878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751891 -1.801151 2.573661 2 9 0 -3.571798 -1.088437 1.762073 3 9 0 -7.055759 -1.114348 -1.388135 4 8 0 -0.881493 0.248947 -1.298836 5 7 0 -2.097697 2.061156 0.693432 6 7 0 1.545451 -1.031310 0.247028 7 7 0 -1.780926 2.763222 -0.430090 8 7 0 -3.429274 3.811257 0.714035 9 7 0 8.644197 1.043166 -1.642074 10 6 0 -1.567084 -0.226783 -0.158146 11 6 0 -0.895875 -1.588489 0.252266 12 6 0 -1.417773 0.807712 0.993748 13 6 0 -3.056456 -0.467851 -0.479201 14 6 0 -0.813845 -2.555114 -0.943465 15 6 0 0.473756 -1.417740 0.869457 16 6 0 -3.985244 -0.883653 0.479318 17 6 0 -3.549062 -0.283554 -1.777165 18 6 0 2.657254 -1.002421 1.071293 19 6 0 -5.327661 -1.107731 0.209045 20 6 0 -4.888885 -0.495663 -2.100920 21 6 0 -3.082338 2.703237 1.354405 22 6 0 2.414599 -1.387448 2.368532 23 6 0 -5.757332 -0.904312 -1.097013 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610176 3.797926 -0.369595 26 6 0 5.138486 -0.616785 1.258714 27 6 0 4.007948 -0.103758 -0.816666 28 6 0 6.344635 -0.202500 0.711609 29 6 0 5.210088 0.312382 -1.373802 30 6 0 6.390331 0.267276 -0.612924 31 6 0 7.633474 0.695264 -1.181389 32 1 0 -1.542248 -2.027668 1.017389 33 1 0 -0.355613 1.018409 1.134288 34 1 0 -1.835895 0.425650 1.924254 35 1 0 -0.157221 -2.147932 -1.712965 36 1 0 -1.803880 -2.721138 -1.375119 37 1 0 -0.415029 -3.519412 -0.617084 38 1 0 -1.049490 1.210164 -1.366282 39 1 0 -2.849510 0.027240 -2.543518 40 1 0 -6.008115 -1.427824 0.988365 41 1 0 -5.258947 -0.349802 -3.109113 42 1 0 -3.501921 2.336893 2.280676 43 1 0 3.102665 -1.446925 3.198615 44 1 0 -2.616108 4.564911 -1.131399 45 1 0 5.127367 -0.983307 2.279630 46 1 0 3.094400 -0.070034 -1.398067 47 1 0 7.254708 -0.241886 1.300150 48 1 0 5.242820 0.673978 -2.395836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456559 0.000000 3 F 8.782193 4.697070 0.000000 4 O 4.676224 4.288997 6.323616 0.000000 5 N 5.154884 3.637980 6.244928 2.955061 0.000000 6 N 2.575968 5.337121 8.755653 3.149414 4.799495 7 N 6.022556 4.779966 6.616439 2.808074 1.362184 8 N 7.241510 5.012554 6.467774 4.820051 2.199176 9 N 9.388879 12.859334 15.849542 9.564903 11.039891 10 C 3.913955 2.906641 5.694401 1.413340 2.498280 11 C 2.854686 3.112898 6.392175 2.404641 3.867676 12 C 3.742957 2.970779 6.415183 2.419867 1.457260 13 C 5.059759 2.382019 4.151933 2.432296 2.947908 14 C 3.923029 4.132478 6.421450 2.827300 5.063364 15 C 1.768805 4.155925 7.866535 3.052219 4.329674 16 C 5.260088 1.363207 3.601203 3.752051 3.504365 17 C 6.303252 3.629678 3.624705 2.761935 3.702429 18 C 2.554503 6.267827 10.020177 4.439162 5.669025 19 C 6.559969 2.344211 2.353158 4.886992 4.550729 20 C 7.441394 4.124174 2.363510 4.154151 4.704939 21 C 6.039653 3.844809 6.154962 4.231660 1.348581 22 C 1.725638 6.024462 10.191899 5.195344 5.921119 23 C 7.526497 3.603448 1.347138 5.014434 5.039109 24 C 4.000754 7.643271 11.181131 5.223402 6.599259 25 C 7.163512 5.417127 6.703064 4.055500 2.099769 26 C 4.730119 8.737555 12.488114 6.597780 7.736489 27 C 4.997736 8.066724 11.124454 4.925801 6.651778 28 C 6.107512 10.011193 13.594519 7.514161 8.740563 29 C 6.318624 9.429609 12.348553 6.092372 7.793291 30 C 6.798877 10.330662 13.539098 7.304125 8.773323 31 C 8.227313 11.721931 14.801723 8.527464 10.003815 32 H 2.781432 2.357070 6.084365 3.314284 4.139077 33 H 3.353845 3.895735 7.470156 2.605516 2.077627 34 H 3.475199 2.309139 6.371068 3.366069 2.063575 35 H 4.395668 4.985755 6.983096 2.537932 5.222319 36 H 4.792829 3.953887 5.492192 3.110953 5.218771 37 H 3.807226 4.640605 7.104798 3.857837 5.974242 38 H 5.275996 4.629493 6.440427 0.978115 2.462793 39 H 6.519097 4.506057 4.508953 2.339120 3.896137 40 H 6.953431 2.578652 2.616024 5.858763 5.248936 41 H 8.398244 5.207735 2.602850 4.774695 5.501415 42 H 5.941731 3.465071 6.164496 4.902965 2.137105 43 H 2.458085 6.836711 11.150895 6.243121 6.754727 44 H 8.099236 6.422294 7.213210 4.654511 3.141265 45 H 4.460954 8.715181 12.723923 7.101426 7.999146 46 H 4.925316 7.447269 10.203745 3.989902 5.989509 47 H 6.807331 10.869371 14.586896 8.555314 9.650885 48 H 7.140771 9.904130 12.468706 6.236286 8.083999 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635351 12.608817 0.000000 10 C 3.240263 3.009953 4.531470 10.396397 0.000000 11 C 2.504106 4.492919 5.982358 10.076066 1.572642 12 C 3.566551 2.446061 3.625694 10.404145 1.555421 13 C 4.692807 3.474079 4.457978 11.854987 1.542536 14 C 3.050497 5.429871 7.079438 10.143483 2.570062 15 C 1.298182 4.924720 6.526884 8.894939 2.576699 16 C 5.537540 4.357263 4.733537 12.950510 2.585601 17 C 5.532681 3.771441 4.794571 12.265970 2.559821 18 C 1.384325 6.010962 7.768201 6.884059 4.467456 19 C 6.873642 5.288866 5.296728 14.257132 3.879798 20 C 6.870258 4.803271 5.348270 13.628017 3.857593 21 C 6.048930 2.209456 1.325951 12.216642 3.628887 22 C 2.320137 6.531675 7.994670 7.797483 4.856444 23 C 7.426521 5.450449 5.562045 14.542827 4.347263 24 C 2.461847 6.697410 8.586080 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656278 4.163056 26 C 3.755695 7.883830 9.659749 4.843554 6.864712 27 C 2.838255 6.471482 8.542989 4.846807 5.615137 28 C 4.892333 8.724891 10.565961 3.518451 7.959419 29 C 4.226365 7.468030 9.551950 3.521239 6.906416 30 C 5.089077 8.545912 10.523558 2.596356 7.985698 31 C 6.487331 9.668083 11.648452 1.163970 9.303089 32 H 3.334677 5.010469 6.143773 10.966606 2.150741 33 H 2.933023 2.742840 4.174207 9.418354 2.165306 34 H 4.045902 3.318163 3.932661 11.087486 2.198708 35 H 2.826218 5.329317 7.218628 9.362323 2.845345 36 H 4.087163 5.565233 7.048309 11.108716 2.785481 37 H 3.283416 6.432117 8.037180 10.194964 3.518417 38 H 3.789550 1.955363 4.093504 9.699047 1.947387 39 H 5.312566 3.618570 5.026586 11.573678 2.720137 40 H 7.600208 6.119314 5.845823 15.090236 4.741280 41 H 7.617609 5.381888 5.939578 14.049554 4.727916 42 H 6.399725 3.239110 2.152531 12.829259 4.032851 43 H 3.362963 7.398804 8.745732 7.767973 5.879043 44 H 7.108890 2.106050 2.152872 11.809232 5.000801 45 H 4.118725 8.312856 9.932524 5.643974 7.164548 46 H 2.455531 5.721287 7.879322 5.665598 4.826118 47 H 5.858999 9.678176 11.441982 3.498389 8.941525 48 H 4.854202 7.586969 9.732370 3.503402 7.224502 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541453 2.545962 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923349 3.896610 2.497644 0.000000 16 C 3.176877 3.117252 1.397962 3.856924 4.507787 17 C 3.586203 3.662133 1.400478 3.651911 4.947127 18 C 3.693103 4.459646 5.944433 4.303328 2.231791 19 C 4.457996 4.424015 2.457947 4.878291 5.847110 20 C 4.761920 4.829531 2.447149 4.710306 6.199298 21 C 4.941078 2.548306 3.663138 6.170617 5.464745 22 C 3.934239 4.625563 6.235999 4.770285 2.452552 23 C 5.091406 5.112151 2.804803 5.214095 6.554165 24 C 4.957894 5.563964 7.076571 5.360069 3.595842 25 C 5.686740 3.495984 4.290458 6.627009 6.184583 26 C 6.194406 6.714457 8.378521 6.636035 4.748974 27 C 5.233978 5.791962 7.081825 5.410630 4.130384 28 C 7.386267 7.832950 9.479923 7.714784 5.997411 29 C 6.598499 7.055437 8.351336 6.685469 5.518910 30 C 7.568436 7.989991 9.476291 7.744373 6.327922 31 C 8.945429 9.309616 10.775923 9.054213 7.741596 32 H 1.093659 2.838210 2.639250 2.157247 2.111438 33 H 2.804597 1.091938 3.479492 4.158978 2.587047 34 H 2.781356 1.089330 2.839844 4.260675 3.137702 35 H 2.172721 4.201323 3.570771 1.090451 2.756849 36 H 2.180768 4.267716 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236627 2.422260 2.762347 3.796264 3.771563 39 H 3.774080 3.895030 2.132920 3.656864 4.977999 40 H 5.167461 5.105770 3.433306 5.655367 6.482969 41 H 5.645317 5.738286 3.432396 5.414089 7.059278 42 H 5.129772 2.887603 3.960044 6.446128 5.647550 43 H 4.968836 5.511731 7.240144 5.807233 3.512404 44 H 6.537436 4.479822 5.093914 7.346988 7.024444 45 H 6.384034 6.906526 8.651693 6.939518 4.881947 46 H 4.577292 5.181788 6.231822 4.653673 3.718300 47 H 8.327268 8.741136 10.466004 8.688290 6.895609 48 H 7.057958 7.474668 8.593907 7.015669 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669882 6.866502 0.000000 19 C 1.387567 2.790647 8.032025 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800894 4.352641 6.837760 4.569114 5.043396 22 C 6.691856 7.346472 1.374757 8.042650 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941558 7.844913 1.474387 9.298038 9.216264 25 C 4.952640 4.418285 7.270853 5.637820 5.159932 26 C 9.160848 9.208752 2.518006 10.530103 10.575915 27 C 8.135043 7.619927 2.489249 9.445297 8.997584 28 C 10.354918 10.202245 3.790253 11.718127 11.583964 29 C 9.456145 8.788661 3.771493 10.750176 10.157307 30 C 10.496199 10.022496 4.287725 11.826987 11.402496 31 C 11.842531 11.241092 5.720094 13.159602 12.612427 32 H 2.750731 3.857301 4.323177 3.978575 4.823989 33 H 4.149824 4.513290 3.628373 5.486146 5.771441 34 H 2.902037 4.139858 4.791170 4.181583 5.135328 35 H 4.588928 3.870996 4.121354 5.613340 5.026842 36 H 3.402005 3.024751 5.370349 4.186848 3.872568 37 H 4.571188 4.651745 4.315644 5.534677 5.600019 38 H 4.050797 2.940728 4.957545 5.114395 4.265031 39 H 3.355168 1.083172 6.667197 3.873757 2.151364 40 H 2.155750 3.873558 8.676201 1.082967 3.415448 41 H 3.845016 2.168451 8.975965 3.404313 1.083824 42 H 3.721614 4.830636 7.109786 4.414795 5.398650 43 H 7.612510 8.387926 2.218439 8.951144 9.636121 44 H 5.844296 4.979461 7.978433 6.428699 5.631598 45 H 9.289280 9.603524 2.749891 10.658818 10.943140 46 H 7.369390 6.657695 2.675478 8.636593 8.025459 47 H 11.288142 11.233568 4.665551 12.659234 12.613426 48 H 9.790296 8.865485 4.638583 11.031544 10.203258 21 22 23 24 25 21 C 0.000000 22 C 6.926650 0.000000 23 C 5.116586 8.889538 0.000000 24 C 7.804307 2.546450 9.844819 0.000000 25 C 2.096057 7.722293 5.704802 7.931761 0.000000 26 C 8.866434 3.040588 11.151277 1.406466 9.065474 27 C 7.928741 3.785777 9.802050 1.406135 7.695620 28 C 9.885561 4.426587 12.256478 2.431518 9.867170 29 C 9.051167 4.970839 11.038173 2.431243 8.620555 30 C 9.976761 5.237713 12.213627 2.813532 9.671289 31 C 11.193339 6.646524 13.486269 4.245917 10.733959 32 H 4.986675 4.229907 4.847635 5.704626 6.082906 33 H 3.212806 3.871122 6.152571 4.633059 3.882066 34 H 2.658148 4.642349 5.125869 6.040111 4.151325 35 H 6.441964 4.883770 5.769509 4.927688 6.570757 36 H 6.205530 5.795621 4.359815 6.424048 6.645253 37 H 7.051430 4.633138 5.967352 5.385289 7.643517 38 H 3.709970 5.718071 5.167910 5.629199 3.182081 39 H 4.733812 7.337604 3.378697 7.476997 4.359047 40 H 5.075413 8.535139 2.164662 10.006477 6.379538 41 H 5.829380 9.484968 2.145790 9.896391 5.632459 42 H 1.080850 6.991685 5.196256 8.194217 3.154959 43 H 7.673279 1.079819 9.861359 2.953571 8.536810 44 H 3.140449 8.543308 6.307208 8.497100 1.081039 45 H 9.046873 2.744147 11.396694 2.166607 9.473550 46 H 7.308846 4.047836 8.896056 2.148702 6.968576 47 H 10.748545 5.087278 13.247580 3.414328 10.789998 48 H 9.353633 5.911642 11.188444 3.414062 8.691044 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733626 4.909802 6.823679 6.145407 7.008903 34 H 7.083191 6.476374 8.293741 7.780480 8.610061 35 H 6.262572 4.725530 7.206760 5.914067 7.064967 36 H 7.717631 6.398429 8.780448 7.641858 8.755379 37 H 6.541054 5.591891 7.645939 6.848153 7.787936 38 H 6.965586 5.254155 7.809374 6.323636 7.537077 39 H 8.870165 7.072758 9.756072 8.149028 9.442430 40 H 11.179337 10.263177 12.416458 11.595526 12.615822 41 H 11.280772 9.549408 12.217312 10.632520 11.929687 42 H 9.188322 8.482243 10.289079 9.661933 10.512512 43 H 2.932049 4.329679 4.271318 5.333235 5.317430 44 H 9.627894 8.110095 10.315997 8.910225 9.992719 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271140 0.000000 34 H 9.969286 2.631997 1.779506 0.000000 35 H 8.310311 3.063919 4.262854 4.761369 0.000000 36 H 10.038575 2.504685 4.730625 4.559514 1.776004 37 H 9.102765 2.483430 4.864427 4.903139 1.774367 38 H 8.700182 4.050711 2.602131 3.472971 3.491867 39 H 10.592196 4.314121 4.552823 4.598602 3.559439 40 H 13.975274 4.506065 6.160853 4.660330 6.484496 41 H 13.077569 5.801474 6.627302 6.136237 5.586600 42 H 11.776157 4.948294 3.598869 2.560377 6.873852 43 H 6.655948 5.164322 4.722182 5.433222 5.936488 44 H 10.955848 7.016593 4.777118 5.203771 7.172629 45 H 4.590950 6.867875 5.948256 7.113260 6.724882 46 H 4.608234 5.582586 4.415895 5.965847 3.871674 47 H 2.679506 8.980835 7.715753 9.136419 8.224875 48 H 2.681522 8.061399 6.627433 8.296569 6.131063 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003039 4.830396 0.000000 39 H 3.164187 4.713447 2.454642 0.000000 40 H 4.993427 6.183431 6.090263 4.956631 0.000000 41 H 4.535136 6.302394 4.815650 2.503486 4.302640 42 H 6.467756 7.226495 4.536986 5.388227 4.703633 43 H 6.827653 5.588285 6.718541 8.400812 9.375066 44 H 7.335232 8.394376 3.709959 4.758048 7.204997 45 H 8.026172 6.748402 7.500503 9.376275 11.218908 46 H 5.569743 4.982392 4.337250 6.054056 9.507598 47 H 9.765335 8.558202 8.841833 10.813946 13.319388 48 H 7.888261 7.263589 6.398487 8.119476 11.935406 41 42 43 44 45 41 H 0.000000 42 H 6.273380 0.000000 43 H 10.531271 7.666841 0.000000 44 H 5.920335 4.170250 9.359250 0.000000 45 H 11.718165 9.245991 2.271320 10.118263 0.000000 46 H 8.531375 7.927036 4.798477 7.359602 4.300288 47 H 13.268187 11.104801 4.721837 11.245032 2.456555 48 H 10.575632 10.055126 6.354241 8.860075 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694292 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6568914488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3520 3304. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 -0.000001357 -0.000000649 2 9 -0.000000056 -0.000000936 0.000000087 3 9 0.000000207 -0.000000055 -0.000000076 4 8 -0.000000266 0.000000112 0.000000252 5 7 0.000000183 -0.000000727 0.000000828 6 7 0.000000142 -0.000000287 -0.000000449 7 7 -0.000000540 0.000000168 0.000001363 8 7 -0.000000143 -0.000000269 0.000001158 9 7 -0.000000089 0.000001215 0.000000087 10 6 0.000000084 0.000000032 0.000000033 11 6 0.000000174 -0.000000202 -0.000000512 12 6 -0.000000022 -0.000000259 0.000000377 13 6 0.000000201 -0.000000075 -0.000000146 14 6 0.000000219 0.000000308 -0.000000693 15 6 -0.000000007 0.000000306 -0.000000435 16 6 -0.000000167 -0.000000470 -0.000000461 17 6 -0.000000051 0.000000305 0.000000075 18 6 0.000000155 -0.000000343 -0.000000393 19 6 0.000000074 -0.000000464 -0.000000205 20 6 -0.000000070 0.000000276 0.000000077 21 6 -0.000000138 -0.000000770 0.000000898 22 6 0.000000094 -0.000000118 -0.000000423 23 6 -0.000000035 -0.000000128 -0.000000054 24 6 0.000000046 0.000000071 -0.000000296 25 6 -0.000000445 0.000000191 0.000001101 26 6 0.000000019 -0.000000012 -0.000000329 27 6 -0.000000052 0.000000551 -0.000000044 28 6 0.000000072 0.000000238 -0.000000222 29 6 -0.000000127 0.000000881 -0.000000040 30 6 -0.000000024 0.000000674 -0.000000045 31 6 -0.000000106 0.000000980 0.000000042 32 1 0.000000253 -0.000000469 -0.000000657 33 1 -0.000000057 -0.000000392 0.000000389 34 1 0.000000115 -0.000000730 0.000000178 35 1 0.000000127 0.000000551 -0.000000699 36 1 0.000000155 0.000000319 -0.000000794 37 1 0.000000260 0.000000158 -0.000001123 38 1 -0.000000263 0.000000241 0.000000562 39 1 -0.000000018 0.000000657 0.000000085 40 1 0.000000139 -0.000000775 -0.000000286 41 1 -0.000000067 0.000000603 0.000000092 42 1 -0.000000132 -0.000001090 0.000000981 43 1 0.000000163 -0.000000750 -0.000000536 44 1 -0.000000398 0.000000172 0.000001626 45 1 0.000000136 -0.000000358 -0.000000461 46 1 -0.000000050 0.000000700 -0.000000074 47 1 0.000000051 0.000000126 -0.000000284 48 1 -0.000000120 0.000001202 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001626 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000773 RMS 0.000000120 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -1.00D-11 DEPred=-2.38D-11 R= 4.21D-01 Trust test= 4.21D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.97496336D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67083 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 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0.01176 0.00000 0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.813297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751897 -1.801151 2.573672 2 9 0 -3.571819 -1.088430 1.762078 3 9 0 -7.055754 -1.114356 -1.388158 4 8 0 -0.881493 0.248937 -1.298826 5 7 0 -2.097695 2.061160 0.693428 6 7 0 1.545450 -1.031315 0.247034 7 7 0 -1.780916 2.763222 -0.430095 8 7 0 -3.429265 3.811267 0.714018 9 7 0 8.644186 1.043181 -1.642084 10 6 0 -1.567086 -0.226788 -0.158135 11 6 0 -0.895876 -1.588492 0.252281 12 6 0 -1.417776 0.807715 0.993753 13 6 0 -3.056457 -0.467856 -0.479196 14 6 0 -0.813845 -2.555120 -0.943446 15 6 0 0.473756 -1.417739 0.869470 16 6 0 -3.985253 -0.883653 0.479317 17 6 0 -3.549054 -0.283565 -1.777165 18 6 0 2.657255 -1.002421 1.071297 19 6 0 -5.327668 -1.107731 0.209035 20 6 0 -4.888874 -0.495675 -2.100929 21 6 0 -3.082337 2.703247 1.354393 22 6 0 2.414602 -1.387436 2.368540 23 6 0 -5.757329 -0.904319 -1.097027 24 6 0 3.950184 -0.573005 0.507601 25 6 0 -2.610163 3.797929 -0.369608 26 6 0 5.138496 -0.616833 1.258694 27 6 0 4.007933 -0.103712 -0.816651 28 6 0 6.344642 -0.202544 0.711586 29 6 0 5.210070 0.312433 -1.373789 30 6 0 6.390325 0.267282 -0.612930 31 6 0 7.633465 0.695275 -1.181398 32 1 0 -1.542248 -2.027669 1.017406 33 1 0 -0.355616 1.018409 1.134295 34 1 0 -1.835900 0.425660 1.924261 35 1 0 -0.157224 -2.147938 -1.712949 36 1 0 -1.803880 -2.721148 -1.375099 37 1 0 -0.415025 -3.519415 -0.617063 38 1 0 -1.049493 1.210153 -1.366277 39 1 0 -2.849496 0.027225 -2.543514 40 1 0 -6.008128 -1.427819 0.988352 41 1 0 -5.258928 -0.349820 -3.109126 42 1 0 -3.501926 2.336908 2.280664 43 1 0 3.102668 -1.446900 3.198623 44 1 0 -2.616088 4.564913 -1.131414 45 1 0 5.127387 -0.983397 2.279594 46 1 0 3.094377 -0.069954 -1.398036 47 1 0 7.254723 -0.241966 1.300111 48 1 0 5.242792 0.674066 -2.395810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456588 0.000000 3 F 8.782209 4.697069 0.000000 4 O 4.676224 4.289002 6.323609 0.000000 5 N 5.154894 3.637990 6.244938 2.955060 0.000000 6 N 2.575969 5.337140 8.755653 3.149410 4.799498 7 N 6.022562 4.779977 6.616450 2.808075 1.362184 8 N 7.241523 5.012563 6.467792 4.820050 2.199177 9 N 9.388878 12.859349 15.849528 9.564895 11.039878 10 C 3.913959 2.906647 5.694401 1.413339 2.498281 11 C 2.854687 3.112912 6.392178 2.404638 3.867679 12 C 3.742968 2.970790 6.415189 2.419866 1.457261 13 C 5.059767 2.382020 4.151933 2.432294 2.947914 14 C 3.923027 4.132488 6.421447 2.827296 5.063365 15 C 1.768805 4.155945 7.866540 3.052215 4.329676 16 C 5.260106 1.363208 3.601203 3.752050 3.504374 17 C 6.303256 3.629678 3.624704 2.761928 3.702433 18 C 2.554503 6.267849 10.020179 4.439158 5.669026 19 C 6.559989 2.344210 2.353157 4.886989 4.550740 20 C 7.441402 4.124174 2.363509 4.154144 4.704946 21 C 6.039668 3.844817 6.154975 4.231658 1.348581 22 C 1.725638 6.024487 10.191908 5.195338 5.921118 23 C 7.526511 3.603447 1.347137 5.014429 5.039119 24 C 4.000753 7.643292 11.181128 5.223397 6.599257 25 C 7.163521 5.417137 6.703079 4.055501 2.099771 26 C 4.730118 8.737584 12.488117 6.597782 7.736512 27 C 4.997735 8.066731 11.124441 4.925784 6.651744 28 C 6.107512 10.011220 13.594518 7.514161 8.740580 29 C 6.318622 9.429616 12.348537 6.092356 7.793258 30 C 6.798876 10.330679 13.539089 7.304117 8.773315 31 C 8.227312 11.721947 14.801711 8.527457 10.003804 32 H 2.781434 2.357088 6.084376 3.314282 4.139083 33 H 3.353850 3.895747 7.470161 2.605516 2.077626 34 H 3.475215 2.309153 6.371078 3.366068 2.063576 35 H 4.395666 4.985763 6.983086 2.537927 5.222316 36 H 4.792827 3.953891 5.492188 3.110952 5.218774 37 H 3.807221 4.640619 7.104799 3.857832 5.974244 38 H 5.275998 4.629494 6.440418 0.978115 2.462789 39 H 6.519094 4.506058 4.508953 2.339110 3.896138 40 H 6.953457 2.578650 2.616023 5.858761 5.248947 41 H 8.398248 5.207735 2.602850 4.774686 5.501421 42 H 5.941750 3.465077 6.164509 4.902962 2.137105 43 H 2.458085 6.836735 11.150905 6.243113 6.754722 44 H 8.099243 6.422305 7.213227 4.654513 3.141267 45 H 4.460954 8.715219 12.723932 7.101435 7.999191 46 H 4.925314 7.447267 10.203726 3.989872 5.989448 47 H 6.807331 10.869404 14.586898 8.555319 9.650916 48 H 7.140769 9.904130 12.468683 6.236264 8.083946 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958194 2.263724 0.000000 9 N 7.633109 10.635328 12.608796 0.000000 10 C 3.240264 3.009957 4.531473 10.396393 0.000000 11 C 2.504106 4.492922 5.982362 10.076065 1.572642 12 C 3.566557 2.446062 3.625695 10.404141 1.555422 13 C 4.692808 3.474087 4.457987 11.854981 1.542537 14 C 3.050491 5.429872 7.079441 10.143481 2.570061 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537548 4.357273 4.733548 12.950512 2.585604 17 C 5.532674 3.771449 4.794580 12.265952 2.559820 18 C 1.384324 6.010957 7.768202 6.884059 4.467457 19 C 6.873648 5.288876 5.296743 14.257130 3.879801 20 C 6.870252 4.803280 5.348284 13.627997 3.857593 21 C 6.048935 2.209455 1.325951 12.216629 3.628888 22 C 2.320137 6.531669 7.994669 7.797481 4.856443 23 C 7.426521 5.450460 5.562061 14.542815 4.347264 24 C 2.461847 6.697402 8.586077 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656251 4.163061 26 C 3.755693 7.883847 9.659775 4.843555 6.864719 27 C 2.838256 6.471438 8.542946 4.846807 5.615125 28 C 4.892332 8.724901 10.565980 3.518451 7.959425 29 C 4.226366 7.467986 9.551905 3.521239 6.906404 30 C 5.089077 8.545895 10.523543 2.596356 7.985695 31 C 6.487330 9.668063 11.648433 1.163970 9.303086 32 H 3.334677 5.010475 6.143782 10.966606 2.150742 33 H 2.933028 2.742839 4.174207 9.418350 2.165306 34 H 4.045911 3.318163 3.932662 11.087486 2.198709 35 H 2.826213 5.329314 7.218625 9.362321 2.845343 36 H 4.087159 5.565239 7.048315 11.108714 2.785482 37 H 3.283408 6.432119 8.037184 10.194962 3.518417 38 H 3.789549 1.955363 4.093500 9.699038 1.947385 39 H 5.312553 3.618575 5.026592 11.573653 2.720134 40 H 7.600218 6.119325 5.845838 15.090240 4.741283 41 H 7.617599 5.381896 5.939591 14.049528 4.727915 42 H 6.399733 3.239110 2.152532 12.829252 4.032850 43 H 3.362963 7.398792 8.745726 7.767970 5.879040 44 H 7.108888 2.106050 2.152872 11.809197 5.000806 45 H 4.118721 8.312895 9.932579 5.643975 7.164562 46 H 2.455534 5.721214 7.879249 5.665598 4.826095 47 H 5.858997 9.678200 11.442020 3.498389 8.941534 48 H 4.854204 7.586903 9.732299 3.503402 7.224484 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545965 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923352 3.896612 2.497642 0.000000 16 C 3.176885 3.117260 1.397962 3.856927 4.507797 17 C 3.586201 3.662134 1.400478 3.651905 4.947123 18 C 3.693102 4.459650 5.944434 4.303324 2.231790 19 C 4.458002 4.424023 2.457947 4.878293 5.847120 20 C 4.761920 4.829535 2.447150 4.710301 6.199296 21 C 4.941082 2.548307 3.663143 6.170619 5.464749 22 C 3.934240 4.625565 6.236002 4.770284 2.452552 23 C 5.091410 5.112157 2.804804 5.214093 6.554170 24 C 4.957893 5.563967 7.076570 5.360065 3.595841 25 C 5.686744 3.495986 4.290468 6.627011 6.184583 26 C 6.194403 6.714479 8.378526 6.636018 4.748972 27 C 5.233978 5.791941 7.081814 5.410640 4.130384 28 C 7.386265 7.832967 9.479927 7.714770 5.997409 29 C 6.598500 7.055417 8.351324 6.685478 5.518910 30 C 7.568435 7.989990 9.476286 7.744370 6.327921 31 C 8.945428 9.309612 10.775917 9.054211 7.741596 32 H 1.093659 2.838214 2.639255 2.157247 2.111439 33 H 2.804597 1.091938 3.479494 4.158977 2.587047 34 H 2.781361 1.089329 2.839848 4.260679 3.137709 35 H 2.172721 4.201323 3.570766 1.090451 2.756848 36 H 2.180768 4.267718 2.729270 1.092730 3.453200 37 H 2.171507 4.724860 4.038339 1.093366 2.723372 38 H 3.236625 2.422258 2.762342 3.796260 3.771560 39 H 3.774075 3.895029 2.132920 3.656856 4.977990 40 H 5.167469 5.105779 3.433306 5.655371 6.482983 41 H 5.645316 5.738288 3.432396 5.414081 7.059274 42 H 5.129775 2.887603 3.960047 6.446130 5.647556 43 H 4.968837 5.511729 7.240146 5.807234 3.512404 44 H 6.537440 4.479823 5.093925 7.346990 7.024443 45 H 6.384029 6.906564 8.651705 6.939491 4.881944 46 H 4.577294 5.181745 6.231802 4.653698 3.718301 47 H 8.327265 8.741163 10.466012 8.688270 6.895608 48 H 7.057960 7.474635 8.593889 7.015687 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669892 6.866495 0.000000 19 C 1.387567 2.790647 8.032035 0.000000 20 C 2.761291 1.394608 8.201455 2.429627 0.000000 21 C 3.800903 4.352647 6.837765 4.569126 5.043405 22 C 6.691869 7.346468 1.374756 8.042664 8.608841 23 C 2.371823 2.392572 8.690022 1.389886 1.388893 24 C 7.941566 7.844903 1.474387 9.298044 9.216255 25 C 4.952652 4.418295 7.270850 5.637834 5.159945 26 C 9.160863 9.208747 2.518006 10.530116 10.575910 27 C 8.135040 7.619907 2.489249 9.445292 8.997565 28 C 10.354931 10.202238 3.790253 11.718137 11.583956 29 C 9.456141 8.788639 3.771492 10.750169 10.157285 30 C 10.496203 10.022481 4.287724 11.826988 11.402480 31 C 11.842533 11.241076 5.720094 13.159601 12.612409 32 H 2.750743 3.857305 4.323177 3.978587 4.823995 33 H 4.149832 4.513290 3.628376 5.486154 5.771443 34 H 2.902047 4.139861 4.791180 4.181594 5.135334 35 H 4.588928 3.870984 4.121350 5.613337 5.026829 36 H 3.402005 3.024748 5.370345 4.186846 3.872563 37 H 4.571195 4.651741 4.315637 5.534684 5.600016 38 H 4.050794 2.940719 4.957543 5.114389 4.265021 39 H 3.355168 1.083173 6.667183 3.873757 2.151364 40 H 2.155750 3.873557 8.676215 1.082967 3.415447 41 H 3.845016 2.168451 8.975955 3.404313 1.083824 42 H 3.721621 4.830640 7.109795 4.414807 5.398658 43 H 7.612523 8.387922 2.218439 8.951159 9.636121 44 H 5.844308 4.979474 7.978426 6.428713 5.631613 45 H 9.289303 9.603524 2.749890 10.658839 10.943140 46 H 7.369378 6.657668 2.675477 8.636579 8.025434 47 H 11.288159 11.233564 4.665551 12.659249 12.613421 48 H 9.790285 8.865458 4.638582 11.031530 10.203230 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116598 8.889546 0.000000 24 C 7.804309 2.546449 9.844817 0.000000 25 C 2.096058 7.722288 5.704817 7.931753 0.000000 26 C 8.866464 3.040589 11.151281 1.406465 9.065495 27 C 7.928706 3.785775 9.802037 1.406135 7.695573 28 C 9.885583 4.426587 12.256479 2.431518 9.867182 29 C 9.051132 4.970837 11.038158 2.431243 8.620505 30 C 9.976753 5.237712 12.213619 2.813532 9.671269 31 C 11.193328 6.646523 13.486259 4.245917 10.733935 32 H 4.986683 4.229908 4.847644 5.704626 6.082915 33 H 3.212807 3.871119 6.152576 4.633061 3.882066 34 H 2.658149 4.642356 5.125878 6.040118 4.151327 35 H 6.441962 4.883769 5.769500 4.927683 6.570754 36 H 6.205534 5.795620 4.359811 6.424044 6.645260 37 H 7.051434 4.633137 5.967353 5.385282 7.643520 38 H 3.709964 5.718066 5.167902 5.629195 3.182079 39 H 4.733814 7.337593 3.378697 7.476980 4.359055 40 H 5.075426 8.535159 2.164661 10.006488 6.379551 41 H 5.829388 9.484964 2.145790 9.896377 5.632472 42 H 1.080850 6.991692 5.196267 8.194223 3.154959 43 H 7.673278 1.079819 9.861367 2.953570 8.536799 44 H 3.140450 8.543300 6.307224 8.497087 1.081039 45 H 9.046928 2.744150 11.396704 2.166607 9.473596 46 H 7.308783 4.047833 8.896037 2.148702 6.968498 47 H 10.748584 5.087280 13.247585 3.414328 10.790028 48 H 9.353576 5.911639 11.188423 3.414062 8.690968 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733651 4.909777 6.823699 6.145384 7.008902 34 H 7.083217 6.476359 8.293762 7.780466 8.610064 35 H 6.262554 4.725541 7.206745 5.914076 7.064964 36 H 7.717616 6.398438 8.780435 7.641866 8.755376 37 H 6.541028 5.591907 7.645917 6.848167 7.787932 38 H 6.965597 5.254130 7.809382 6.323613 7.537070 39 H 8.870152 7.072732 9.756056 8.149000 9.442408 40 H 11.179356 10.263176 12.416474 11.595523 12.615828 41 H 11.280761 9.549384 12.217298 10.632493 11.929665 42 H 9.188356 8.482215 10.289107 9.661905 10.512510 43 H 2.932052 4.329675 4.271319 5.333230 5.317428 44 H 9.627911 8.110042 10.316005 8.910167 9.992693 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969287 2.632003 1.779505 0.000000 35 H 8.310309 3.063919 4.262853 4.761371 0.000000 36 H 10.038573 2.504685 4.730626 4.559518 1.776004 37 H 9.102762 2.483431 4.864426 4.903145 1.774367 38 H 8.700174 4.050710 2.602132 3.472968 3.491861 39 H 10.592172 4.314121 4.552819 4.598602 3.559424 40 H 13.975278 4.506079 6.160863 4.660343 6.484495 41 H 13.077544 5.801479 6.627303 6.136242 5.586584 42 H 11.776152 4.948302 3.598870 2.560377 6.873850 43 H 6.655946 5.164325 4.722174 5.433226 5.936488 44 H 10.955817 7.016602 4.777118 5.203773 7.172625 45 H 4.590951 6.867871 5.948299 7.113302 6.724854 46 H 4.608235 5.582589 4.415845 5.965813 3.871704 47 H 2.679506 8.980833 7.715783 9.136451 8.224854 48 H 2.681522 8.061401 6.627397 8.296542 6.131083 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830392 0.000000 39 H 3.164184 4.713440 2.454632 0.000000 40 H 4.993425 6.183440 6.090258 4.956631 0.000000 41 H 4.535130 6.302389 4.815639 2.503486 4.302639 42 H 6.467758 7.226500 4.536980 5.388227 4.703646 43 H 6.827655 5.588287 6.718533 8.400800 9.375088 44 H 7.335240 8.394378 3.709959 4.758058 7.205011 45 H 8.026146 6.748358 7.500525 9.376267 11.218935 46 H 5.569765 4.982430 4.337204 6.054022 9.507589 47 H 9.765316 8.558170 8.841848 10.813934 13.319410 48 H 7.888278 7.263617 6.398451 8.119443 11.935396 41 42 43 44 45 41 H 0.000000 42 H 6.273388 0.000000 43 H 10.531267 7.666845 0.000000 44 H 5.920350 4.170251 9.359235 0.000000 45 H 11.718159 9.246051 2.271328 10.118306 0.000000 46 H 8.531346 7.926981 4.798471 7.359517 4.300287 47 H 13.268175 11.104845 4.721840 11.245057 2.456556 48 H 10.575599 10.055076 6.354235 8.859988 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694281 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6560648731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3163 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000028 -0.000000149 -0.000000500 2 9 0.000000336 -0.000000759 -0.000000545 3 9 -0.000000145 -0.000000130 -0.000000168 4 8 0.000000157 0.000000626 0.000000017 5 7 -0.000000494 -0.000000029 0.000000693 6 7 0.000000016 0.000000394 -0.000000244 7 7 0.000000099 -0.000000180 0.000000583 8 7 -0.000000430 -0.000000738 0.000001612 9 7 -0.000000187 0.000001185 0.000000139 10 6 -0.000000081 -0.000000180 -0.000000029 11 6 0.000000066 -0.000000098 -0.000000405 12 6 -0.000000061 -0.000000626 0.000000295 13 6 -0.000000188 -0.000000087 0.000000108 14 6 0.000000097 0.000000177 -0.000000869 15 6 0.000000268 -0.000000860 -0.000000457 16 6 0.000000333 -0.000000457 0.000000207 17 6 -0.000000026 0.000000306 0.000000011 18 6 0.000000050 0.000000071 -0.000000353 19 6 0.000000096 -0.000000495 -0.000000136 20 6 0.000000006 0.000000343 -0.000000049 21 6 -0.000000214 -0.000000580 0.000001123 22 6 0.000000258 -0.000001104 -0.000000578 23 6 0.000000098 -0.000000042 -0.000000127 24 6 0.000000055 0.000000211 -0.000000252 25 6 -0.000000166 -0.000000380 0.000001622 26 6 0.000000131 -0.000000023 -0.000000319 27 6 0.000000005 0.000000597 -0.000000199 28 6 -0.000000015 0.000000270 -0.000000216 29 6 -0.000000029 0.000000813 -0.000000012 30 6 -0.000000076 0.000000708 -0.000000101 31 6 -0.000000070 0.000000969 0.000000009 32 1 0.000000097 -0.000000433 -0.000000504 33 1 -0.000000047 -0.000000406 0.000000358 34 1 -0.000000088 -0.000000815 0.000000280 35 1 0.000000085 0.000000540 -0.000000628 36 1 0.000000167 0.000000297 -0.000000811 37 1 0.000000230 0.000000180 -0.000001084 38 1 -0.000000008 0.000000498 0.000000342 39 1 -0.000000160 0.000000558 0.000000170 40 1 0.000000126 -0.000000797 -0.000000221 41 1 -0.000000081 0.000000615 0.000000056 42 1 -0.000000106 -0.000000935 0.000000814 43 1 0.000000239 -0.000000868 -0.000000533 44 1 -0.000000387 0.000000159 0.000001574 45 1 0.000000139 -0.000000342 -0.000000425 46 1 -0.000000035 0.000000687 -0.000000095 47 1 0.000000053 0.000000141 -0.000000245 48 1 -0.000000142 0.000001167 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001622 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000849 RMS 0.000000132 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -3.37D-11 DEPred=-2.81D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.38266916D-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= 1.53843713D-03 Quartic linear search produced a step of -0.21343. Iteration 1 RMS(Cart)= 0.00002872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 -0.00000 0.00000 0.00000 3.34256 R2 3.26098 0.00000 -0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 -0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 -0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 -0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 -0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 -0.00000 0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 0.00000 -0.00000 0.00000 0.00000 2.64652 R26 2.06065 -0.00000 -0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 0.00000 -0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 -0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 -0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 -0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 -0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 -0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 -0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 -0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 -0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 -0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 -0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 -0.00000 -0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 -0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87030 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 -0.00000 -0.00000 -0.00000 -0.00000 1.91946 A13 1.90826 -0.00000 -0.00000 -0.00000 -0.00000 1.90826 A14 1.92919 -0.00000 -0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 -0.00000 -0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 -0.00000 0.00000 0.00000 1.89935 A20 1.87042 0.00000 -0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 -0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 -0.00000 0.00000 -0.00000 1.87405 A24 1.89339 0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 0.00000 -0.00000 0.00000 0.00000 1.94172 A26 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 -0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 0.00000 0.00000 2.02741 A30 1.92375 -0.00000 -0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 -0.00000 0.00000 0.00000 1.90027 A34 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 -0.00000 -0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 -0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 -0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 -0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 -0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 -0.00000 -0.00000 0.00000 0.00000 1.99791 A46 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 -0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 -0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 -0.00000 -0.00000 0.00000 0.00000 2.06879 A52 2.12176 0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 -0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 0.00000 -0.00000 0.00000 0.00000 2.20874 A57 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 0.00000 -0.00000 0.00000 0.00000 2.10527 A59 2.25020 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 -0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 -0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A65 2.06989 -0.00000 -0.00000 0.00000 0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 -0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 -0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09955 A71 2.07239 0.00000 -0.00000 0.00000 0.00000 2.07239 A72 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 -0.00000 0.00000 -0.00000 2.10052 A75 2.09366 0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 -0.00000 -0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 -0.00000 -0.00000 0.00000 0.00000 2.09907 A80 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 0.00000 -0.00000 0.00000 0.00000 2.08698 A82 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D1 0.00625 -0.00000 -0.00000 -0.00001 -0.00001 0.00624 D2 3.11634 -0.00000 -0.00000 0.00000 -0.00000 3.11634 D3 -0.00390 0.00000 0.00000 0.00000 0.00001 -0.00389 D4 3.13391 0.00000 0.00000 -0.00001 -0.00000 3.13390 D5 -2.78352 0.00000 0.00000 -0.00000 0.00000 -2.78352 D6 -0.70597 0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 -0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 -0.00000 0.00000 0.00000 3.11851 D9 -0.00040 0.00000 -0.00000 -0.00000 -0.00000 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-0.00072 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13767 0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00275 0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 0.00000 -0.00000 0.00000 0.00000 0.00141 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14118 0.00000 -0.00000 0.00000 0.00000 -3.14117 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.567831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801107 2.573685 2 9 0 -3.571809 -1.088429 1.762075 3 9 0 -7.055750 -1.114370 -1.388156 4 8 0 -0.881488 0.248941 -1.298827 5 7 0 -2.097705 2.061161 0.693422 6 7 0 1.545452 -1.031314 0.247036 7 7 0 -1.780926 2.763221 -0.430102 8 7 0 -3.429281 3.811262 0.714008 9 7 0 8.644193 1.043164 -1.642086 10 6 0 -1.567084 -0.226784 -0.158138 11 6 0 -0.895874 -1.588486 0.252285 12 6 0 -1.417781 0.807719 0.993750 13 6 0 -3.056454 -0.467856 -0.479200 14 6 0 -0.813844 -2.555121 -0.943436 15 6 0 0.473757 -1.417728 0.869474 16 6 0 -3.985247 -0.883654 0.479315 17 6 0 -3.549053 -0.283570 -1.777169 18 6 0 2.657256 -1.002411 1.071301 19 6 0 -5.327662 -1.107737 0.209035 20 6 0 -4.888872 -0.495684 -2.100931 21 6 0 -3.082350 2.703245 1.354385 22 6 0 2.414600 -1.387407 2.368548 23 6 0 -5.757326 -0.904328 -1.097027 24 6 0 3.950187 -0.573004 0.507602 25 6 0 -2.610177 3.797925 -0.369618 26 6 0 5.138508 -0.616886 1.258677 27 6 0 4.007928 -0.103664 -0.816634 28 6 0 6.344655 -0.202601 0.711569 29 6 0 5.210067 0.312476 -1.373773 30 6 0 6.390330 0.267274 -0.612930 31 6 0 7.633471 0.695262 -1.181399 32 1 0 -1.542247 -2.027658 1.017413 33 1 0 -0.355622 1.018418 1.134295 34 1 0 -1.835907 0.425663 1.924257 35 1 0 -0.157223 -2.147943 -1.712942 36 1 0 -1.803879 -2.721154 -1.375086 37 1 0 -0.415021 -3.519414 -0.617047 38 1 0 -1.049489 1.210156 -1.366281 39 1 0 -2.849497 0.027221 -2.543519 40 1 0 -6.008120 -1.427827 0.988353 41 1 0 -5.258928 -0.349831 -3.109127 42 1 0 -3.501938 2.336905 2.280656 43 1 0 3.102664 -1.446855 3.198635 44 1 0 -2.616104 4.564907 -1.131425 45 1 0 5.127405 -0.983495 2.279561 46 1 0 3.094365 -0.069868 -1.398007 47 1 0 7.254744 -0.242066 1.300080 48 1 0 5.242783 0.674145 -2.395781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456570 0.000000 3 F 8.782201 4.697070 0.000000 4 O 4.676214 4.288998 6.323615 0.000000 5 N 5.154872 3.637982 6.244932 2.955060 0.000000 6 N 2.575969 5.337132 8.755651 3.149410 4.799505 7 N 6.022541 4.779969 6.616445 2.808074 1.362183 8 N 7.241498 5.012557 6.467783 4.820051 2.199176 9 N 9.388877 12.859343 15.849531 9.564895 11.039895 10 C 3.913950 2.906642 5.694401 1.413340 2.498280 11 C 2.854687 3.112900 6.392175 2.404640 3.867676 12 C 3.742947 2.970781 6.415185 2.419867 1.457260 13 C 5.059759 2.382019 4.151933 2.432296 2.947910 14 C 3.923035 4.132475 6.421443 2.827303 5.063364 15 C 1.768805 4.155934 7.866537 3.052214 4.329674 16 C 5.260095 1.363208 3.601203 3.752051 3.504368 17 C 6.303251 3.629678 3.624705 2.761934 3.702431 18 C 2.554503 6.267840 10.020176 4.439155 5.669031 19 C 6.559978 2.344211 2.353157 4.886992 4.550733 20 C 7.441397 4.124174 2.363510 4.154150 4.704942 21 C 6.039643 3.844811 6.154968 4.231659 1.348581 22 C 1.725638 6.024475 10.191904 5.195332 5.921111 23 C 7.526503 3.603448 1.347137 5.014434 5.039113 24 C 4.000753 7.643284 11.181128 5.223396 6.599268 25 C 7.163498 5.417130 6.703072 4.055501 2.099770 26 C 4.730119 8.737584 12.488119 6.597790 7.736550 27 C 4.997734 8.066717 11.124438 4.925772 6.651728 28 C 6.107511 10.011220 13.594521 7.514168 8.740617 29 C 6.318621 9.429603 12.348536 6.092347 7.793248 30 C 6.798875 10.330673 13.539090 7.304117 8.773330 31 C 8.227311 11.721941 14.801714 8.527457 10.003820 32 H 2.781435 2.357074 6.084371 3.314284 4.139075 33 H 3.353827 3.895737 7.470157 2.605516 2.077627 34 H 3.475193 2.309142 6.371070 3.366068 2.063576 35 H 4.395675 4.985751 6.983082 2.537933 5.222318 36 H 4.792833 3.953878 5.492183 3.110962 5.218774 37 H 3.807235 4.640606 7.104795 3.857838 5.974242 38 H 5.275985 4.629493 6.440425 0.978115 2.462792 39 H 6.519093 4.506057 4.508953 2.339119 3.896138 40 H 6.953444 2.578652 2.616024 5.858763 5.248939 41 H 8.398245 5.207735 2.602850 4.774693 5.501418 42 H 5.941724 3.465072 6.164500 4.902964 2.137105 43 H 2.458086 6.836722 11.150900 6.243105 6.754709 44 H 8.099221 6.422298 7.213220 4.654512 3.141266 45 H 4.460954 8.715224 12.723935 7.101447 7.999248 46 H 4.925313 7.447245 10.203721 3.989848 5.989403 47 H 6.807332 10.869408 14.586904 8.555330 9.650968 48 H 7.140768 9.904114 12.468681 6.236249 8.083919 6 7 8 9 10 6 N 0.000000 7 N 5.091346 0.000000 8 N 6.958202 2.263725 0.000000 9 N 7.633109 10.635347 12.608819 0.000000 10 C 3.240265 3.009954 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566564 2.446061 3.625694 10.404152 1.555421 13 C 4.692808 3.474082 4.457982 11.854983 1.542536 14 C 3.050490 5.429874 7.079440 10.143482 2.570062 15 C 1.298182 4.924717 6.526884 8.894939 2.576698 16 C 5.537544 4.357267 4.733542 12.950511 2.585602 17 C 5.532677 3.771445 4.794575 12.265958 2.559821 18 C 1.384324 6.010961 7.768207 6.884059 4.467456 19 C 6.873645 5.288871 5.296735 14.257130 3.879799 20 C 6.870253 4.803276 5.348277 13.628002 3.857593 21 C 6.048942 2.209456 1.325951 12.216649 3.628888 22 C 2.320137 6.531661 7.994661 7.797480 4.856439 23 C 7.426520 5.450455 5.562053 14.542818 4.347263 24 C 2.461847 6.697413 8.586090 5.409885 5.568066 25 C 6.400864 1.327376 1.358438 11.656274 4.163057 26 C 3.755691 7.883886 9.659822 4.843555 6.864729 27 C 2.838259 6.471420 8.542926 4.846807 5.615117 28 C 4.892331 8.724940 10.566027 3.518451 7.959434 29 C 4.226368 7.467975 9.551893 3.521239 6.906399 30 C 5.089077 8.545912 10.523563 2.596356 7.985698 31 C 6.487331 9.668081 11.648455 1.163970 9.303088 32 H 3.334677 5.010469 6.143773 10.966606 2.150741 33 H 2.933038 2.742839 4.174207 9.418364 2.165306 34 H 4.045917 3.318163 3.932661 11.087497 2.198709 35 H 2.826213 5.329318 7.218627 9.362324 2.845343 36 H 4.087158 5.565240 7.048313 11.108717 2.785484 37 H 3.283404 6.432119 8.037181 10.194959 3.518417 38 H 3.789552 1.955363 4.093503 9.699042 1.947386 39 H 5.312558 3.618574 5.026589 11.573661 2.720137 40 H 7.600213 6.119319 5.845830 15.090238 4.741281 41 H 7.617601 5.381893 5.939585 14.049535 4.727916 42 H 6.399739 3.239110 2.152532 12.829270 4.032850 43 H 3.362963 7.398778 8.745712 7.767967 5.879035 44 H 7.108895 2.106050 2.152872 11.809223 5.000803 45 H 4.118716 8.312953 9.932649 5.643976 7.164578 46 H 2.455540 5.721162 7.879196 5.665598 4.826076 47 H 5.858995 9.678255 11.442087 3.498389 8.941549 48 H 4.854207 7.586872 9.732265 3.503401 7.224473 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927611 3.098627 0.000000 15 C 1.511943 2.923351 3.896610 2.497643 0.000000 16 C 3.176879 3.117254 1.397962 3.856919 4.507791 17 C 3.586203 3.662134 1.400478 3.651907 4.947124 18 C 3.693102 4.459653 5.944433 4.303325 2.231790 19 C 4.457997 4.424017 2.457947 4.878285 5.847114 20 C 4.761919 4.829533 2.447150 4.710301 6.199296 21 C 4.941078 2.548306 3.663140 6.170617 5.464747 22 C 3.934240 4.625559 6.235999 4.770288 2.452552 23 C 5.091407 5.112153 2.804804 5.214089 6.554167 24 C 4.957893 5.563974 7.076571 5.360064 3.595841 25 C 5.686741 3.495985 4.290462 6.627011 6.184581 26 C 6.194400 6.714507 8.378533 6.636003 4.748970 27 C 5.233981 5.791928 7.081807 5.410656 4.130386 28 C 7.386263 7.832993 9.479934 7.714758 5.997408 29 C 6.598502 7.055409 8.351320 6.685491 5.518912 30 C 7.568435 7.990000 9.476288 7.744370 6.327921 31 C 8.945428 9.309623 10.775919 9.054211 7.741596 32 H 1.093659 2.838207 2.639253 2.157248 2.111439 33 H 2.804596 1.091938 3.479493 4.158979 2.587046 34 H 2.781357 1.089330 2.839845 4.260674 3.137707 35 H 2.172721 4.201325 3.570763 1.090451 2.756850 36 H 2.180768 4.267717 2.729269 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723372 38 H 3.236627 2.422260 2.762345 3.796267 3.771559 39 H 3.774079 3.895031 2.132920 3.656862 4.977994 40 H 5.167462 5.105772 3.433306 5.655361 6.482975 41 H 5.645317 5.738287 3.432396 5.414084 7.059275 42 H 5.129771 2.887603 3.960044 6.446126 5.647554 43 H 4.968837 5.511719 7.240141 5.807240 3.512405 44 H 6.537437 4.479822 5.093919 7.346991 7.024441 45 H 6.384023 6.906606 8.651716 6.939463 4.881940 46 H 4.577300 5.181710 6.231788 4.653731 3.718304 47 H 8.327262 8.741200 10.466022 8.688250 6.895606 48 H 7.057965 7.474615 8.593881 7.015710 6.146660 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866497 0.000000 19 C 1.387567 2.790647 8.032030 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800897 4.352644 6.837769 4.569118 5.043400 22 C 6.691862 7.346468 1.374756 8.042657 8.608840 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941563 7.844906 1.474387 9.298041 9.216257 25 C 4.952645 4.418290 7.270854 5.637827 5.159940 26 C 9.160866 9.208755 2.518005 10.530118 10.575916 27 C 8.135031 7.619905 2.489249 9.445285 8.997564 28 C 10.354934 10.202246 3.790253 11.718140 11.583963 29 C 9.456134 8.788639 3.771492 10.750163 10.157285 30 C 10.496201 10.022485 4.287724 11.826987 11.402484 31 C 11.842532 11.241081 5.720093 13.159601 12.612414 32 H 2.750735 3.857305 4.323177 3.978580 4.823994 33 H 4.149826 4.513291 3.628381 5.486148 5.771442 34 H 2.902039 4.139859 4.791183 4.181586 5.135330 35 H 4.588920 3.870985 4.121352 5.613329 5.026828 36 H 3.401997 3.024752 5.370345 4.186837 3.872564 37 H 4.571187 4.651744 4.315636 5.534676 5.600018 38 H 4.050796 2.940725 4.957541 5.114393 4.265028 39 H 3.355168 1.083172 6.667187 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415448 41 H 3.845016 2.168451 8.975957 3.404313 1.083824 42 H 3.721615 4.830637 7.109799 4.414798 5.398653 43 H 7.612515 8.387919 2.218438 8.951151 9.636118 44 H 5.844301 4.979468 7.978430 6.428707 5.631607 45 H 9.289310 9.603534 2.749888 10.658843 10.943147 46 H 7.369362 6.657660 2.675478 8.636568 8.025429 47 H 11.288166 11.233575 4.665551 12.659254 12.613430 48 H 9.790274 8.865454 4.638582 11.031522 10.203229 21 22 23 24 25 21 C 0.000000 22 C 6.926645 0.000000 23 C 5.116591 8.889541 0.000000 24 C 7.804320 2.546449 9.844816 0.000000 25 C 2.096058 7.722280 5.704810 7.931765 0.000000 26 C 8.866506 3.040590 11.151284 1.406465 9.065540 27 C 7.928688 3.785773 9.802034 1.406135 7.695553 28 C 9.885624 4.426588 12.256483 2.431518 9.867228 29 C 9.051121 4.970835 11.038156 2.431243 8.620492 30 C 9.976770 5.237711 12.213621 2.813531 9.671289 31 C 11.193347 6.646522 13.486261 4.245916 10.733957 32 H 4.986674 4.229909 4.847640 5.704626 6.082907 33 H 3.212807 3.871112 6.152573 4.633072 3.882065 34 H 2.658148 4.642351 5.125871 6.040126 4.151326 35 H 6.441963 4.883774 5.769495 4.927684 6.570757 36 H 6.205531 5.795623 4.359807 6.424044 6.645260 37 H 7.051431 4.633141 5.967350 5.385277 7.643519 38 H 3.709968 5.718059 5.167908 5.629197 3.182080 39 H 4.733813 7.337595 3.378697 7.476985 4.359052 40 H 5.075418 8.535150 2.164661 10.006484 6.379544 41 H 5.829384 9.484964 2.145790 9.896380 5.632467 42 H 1.080850 6.991685 5.196259 8.194233 3.154959 43 H 7.673264 1.079819 9.861362 2.953569 8.536785 44 H 3.140449 8.543292 6.307217 8.497100 1.081039 45 H 9.046992 2.744152 11.396709 2.166606 9.473663 46 H 7.308736 4.047830 8.896030 2.148702 6.968443 47 H 10.748642 5.087281 13.247591 3.414328 10.790092 48 H 9.353546 5.911637 11.188419 3.414062 8.690933 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832347 6.153855 8.101086 7.535764 8.417275 33 H 5.733686 4.909762 6.823731 6.145376 7.008914 34 H 7.083245 6.476347 8.293788 7.780459 8.610074 35 H 6.262541 4.725561 7.206735 5.914093 7.064966 36 H 7.717602 6.398455 8.780424 7.641881 8.755378 37 H 6.541001 5.591928 7.645894 6.848184 7.787928 38 H 6.965615 5.254113 7.809399 6.323600 7.537073 39 H 8.870162 7.072732 9.756067 8.149002 9.442415 40 H 11.179356 10.263167 12.416474 11.595516 12.615825 41 H 11.280767 9.549385 12.217305 10.632496 11.929670 42 H 9.188397 8.482198 10.289146 9.661894 10.512525 43 H 2.932055 4.329670 4.271319 5.333226 5.317425 44 H 9.627958 8.110022 10.316054 8.910154 9.992715 45 H 1.084772 3.407895 2.133095 3.877270 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411409 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324210 3.271134 0.000000 34 H 9.969298 2.631993 1.779506 0.000000 35 H 8.310311 3.063919 4.262858 4.761370 0.000000 36 H 10.038575 2.504684 4.730628 4.559512 1.776005 37 H 9.102759 2.483432 4.864426 4.903139 1.774367 38 H 8.700178 4.050710 2.602133 3.472970 3.491868 39 H 10.592180 4.314125 4.552823 4.598602 3.559429 40 H 13.975276 4.506070 6.160856 4.660333 6.484486 41 H 13.077550 5.801479 6.627303 6.136238 5.586586 42 H 11.776169 4.948292 3.598869 2.560377 6.873850 43 H 6.655943 5.164326 4.722162 5.433217 5.936495 44 H 10.955841 7.016594 4.777117 5.203771 7.172629 45 H 4.590951 6.867864 5.948350 7.113345 6.724828 46 H 4.608234 5.582596 4.415804 5.965783 3.871745 47 H 2.679506 8.980829 7.715826 9.136487 8.224836 48 H 2.681522 8.061406 6.627375 8.296524 6.131111 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003047 4.830397 0.000000 39 H 3.164193 4.713447 2.454639 0.000000 40 H 4.993415 6.183430 6.090261 4.956631 0.000000 41 H 4.535134 6.302393 4.815647 2.503486 4.302640 42 H 6.467753 7.226494 4.536984 5.388227 4.703637 43 H 6.827659 5.588295 6.718522 8.400801 9.375078 44 H 7.335242 8.394379 3.709958 4.758054 7.205004 45 H 8.026120 6.748312 7.500552 9.376279 11.218937 46 H 5.569797 4.982476 4.337164 6.054017 9.507576 47 H 9.765298 8.558136 8.841873 10.813947 13.319413 48 H 7.888303 7.263648 6.398427 8.119441 11.935387 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531265 7.666831 0.000000 44 H 5.920344 4.170250 9.359220 0.000000 45 H 11.718166 9.246114 2.271337 10.118375 0.000000 46 H 8.531344 7.926937 4.798466 7.359461 4.300287 47 H 13.268184 11.104902 4.721842 11.245126 2.456557 48 H 10.575601 10.055048 6.354230 8.859951 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694289 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6569017885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1350 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000247 -0.000000968 -0.000000682 2 9 0.000000007 -0.000000905 0.000000023 3 9 0.000000036 -0.000000094 -0.000000112 4 8 -0.000000200 0.000000179 0.000000164 5 7 -0.000000009 -0.000000469 0.000000985 6 7 0.000000010 -0.000000056 -0.000000312 7 7 -0.000000399 0.000000020 0.000001071 8 7 -0.000000208 -0.000000413 0.000001194 9 7 -0.000000209 0.000001183 0.000000143 10 6 -0.000000025 -0.000000103 0.000000120 11 6 0.000000149 -0.000000158 -0.000000540 12 6 -0.000000032 -0.000000340 0.000000275 13 6 0.000000106 -0.000000037 -0.000000340 14 6 0.000000191 0.000000271 -0.000000769 15 6 0.000000148 -0.000000036 -0.000000407 16 6 -0.000000033 -0.000000454 -0.000000344 17 6 0.000000039 0.000000316 0.000000208 18 6 0.000000011 -0.000000136 -0.000000369 19 6 0.000000050 -0.000000483 -0.000000139 20 6 -0.000000096 0.000000285 0.000000059 21 6 -0.000000066 -0.000000818 0.000000853 22 6 0.000000215 -0.000000535 -0.000000448 23 6 0.000000129 -0.000000054 -0.000000115 24 6 0.000000091 0.000000078 -0.000000271 25 6 -0.000000418 0.000000138 0.000001357 26 6 0.000000146 0.000000119 -0.000000326 27 6 -0.000000033 0.000000475 -0.000000234 28 6 -0.000000044 0.000000223 -0.000000240 29 6 -0.000000023 0.000000849 0.000000038 30 6 -0.000000035 0.000000703 -0.000000072 31 6 -0.000000040 0.000000977 0.000000004 32 1 0.000000285 -0.000000486 -0.000000623 33 1 -0.000000065 -0.000000346 0.000000386 34 1 0.000000047 -0.000000738 0.000000209 35 1 0.000000113 0.000000545 -0.000000664 36 1 0.000000173 0.000000323 -0.000000801 37 1 0.000000235 0.000000162 -0.000001123 38 1 -0.000000174 0.000000313 0.000000526 39 1 -0.000000045 0.000000616 0.000000123 40 1 0.000000127 -0.000000792 -0.000000252 41 1 -0.000000072 0.000000604 0.000000084 42 1 -0.000000132 -0.000000994 0.000000948 43 1 0.000000226 -0.000000823 -0.000000534 44 1 -0.000000399 0.000000166 0.000001611 45 1 0.000000124 -0.000000333 -0.000000394 46 1 -0.000000044 0.000000704 -0.000000078 47 1 0.000000038 0.000000137 -0.000000263 48 1 -0.000000142 0.000001187 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001611 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000075 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 6.46D-11 DEPred=-8.57D-12 R=-7.54D+00 Trust test=-7.54D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-8.03653079D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.266658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751896 -1.801155 2.573666 2 9 0 -3.571814 -1.088435 1.762075 3 9 0 -7.055756 -1.114348 -1.388152 4 8 0 -0.881494 0.248941 -1.298828 5 7 0 -2.097696 2.061157 0.693433 6 7 0 1.545450 -1.031314 0.247031 7 7 0 -1.780920 2.763222 -0.430089 8 7 0 -3.429268 3.811263 0.714029 9 7 0 8.644190 1.043175 -1.642081 10 6 0 -1.567086 -0.226787 -0.158138 11 6 0 -0.895875 -1.588492 0.252274 12 6 0 -1.417775 0.807713 0.993753 13 6 0 -3.056457 -0.467854 -0.479198 14 6 0 -0.813845 -2.555116 -0.943457 15 6 0 0.473757 -1.417741 0.869464 16 6 0 -3.985251 -0.883653 0.479317 17 6 0 -3.549057 -0.283559 -1.777165 18 6 0 2.657255 -1.002422 1.071295 19 6 0 -5.327667 -1.107730 0.209037 20 6 0 -4.888878 -0.495666 -2.100926 21 6 0 -3.082337 2.703242 1.354401 22 6 0 2.414602 -1.387444 2.368535 23 6 0 -5.757331 -0.904313 -1.097023 24 6 0 3.950185 -0.573005 0.507601 25 6 0 -2.610167 3.797928 -0.369599 26 6 0 5.138489 -0.616799 1.258706 27 6 0 4.007942 -0.103745 -0.816663 28 6 0 6.344636 -0.202512 0.711600 29 6 0 5.210080 0.312398 -1.373800 30 6 0 6.390328 0.267280 -0.612929 31 6 0 7.633469 0.695270 -1.181395 32 1 0 -1.542247 -2.027673 1.017398 33 1 0 -0.355615 1.018407 1.134295 34 1 0 -1.835899 0.425654 1.924260 35 1 0 -0.157222 -2.147932 -1.712957 36 1 0 -1.803880 -2.721142 -1.375111 37 1 0 -0.415026 -3.519413 -0.617077 38 1 0 -1.049492 1.210157 -1.366276 39 1 0 -2.849500 0.027233 -2.543514 40 1 0 -6.008125 -1.427820 0.988355 41 1 0 -5.258934 -0.349807 -3.109121 42 1 0 -3.501924 2.336901 2.280672 43 1 0 3.102668 -1.446916 3.198618 44 1 0 -2.616095 4.564913 -1.131403 45 1 0 5.127374 -0.983333 2.279617 46 1 0 3.094391 -0.070012 -1.398059 47 1 0 7.254712 -0.241908 1.300135 48 1 0 5.242808 0.674004 -2.395830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456580 0.000000 3 F 8.782205 4.697069 0.000000 4 O 4.676223 4.289001 6.323610 0.000000 5 N 5.154891 3.637988 6.244934 2.955060 0.000000 6 N 2.575968 5.337135 8.755654 3.149412 4.799497 7 N 6.022560 4.779974 6.616444 2.808075 1.362184 8 N 7.241520 5.012560 6.467784 4.820050 2.199176 9 N 9.388879 12.859347 15.849533 9.564899 11.039884 10 C 3.913957 2.906646 5.694401 1.413340 2.498281 11 C 2.854686 3.112909 6.392178 2.404638 3.867678 12 C 3.742965 2.970787 6.415187 2.419867 1.457261 13 C 5.059764 2.382020 4.151933 2.432294 2.947912 14 C 3.923028 4.132487 6.421450 2.827296 5.063365 15 C 1.768805 4.155940 7.866540 3.052216 4.329676 16 C 5.260101 1.363208 3.601203 3.752050 3.504372 17 C 6.303254 3.629678 3.624705 2.761929 3.702431 18 C 2.554503 6.267844 10.020179 4.439159 5.669026 19 C 6.559984 2.344210 2.353157 4.886990 4.550736 20 C 7.441400 4.124174 2.363510 4.154145 4.704943 21 C 6.039664 3.844815 6.154969 4.231658 1.348581 22 C 1.725638 6.024481 10.191907 5.195340 5.921119 23 C 7.526507 3.603447 1.347137 5.014430 5.039115 24 C 4.000754 7.643287 11.181130 5.223399 6.599258 25 C 7.163519 5.417135 6.703072 4.055501 2.099770 26 C 4.730118 8.737574 12.488116 6.597779 7.736495 27 C 4.997736 8.066734 11.124448 4.925795 6.651767 28 C 6.107511 10.011211 13.594518 7.514159 8.740566 29 C 6.318623 9.429619 12.348545 6.092366 7.793279 30 C 6.798876 10.330676 13.539093 7.304121 8.773319 31 C 8.227312 11.721944 14.801716 8.527461 10.003809 32 H 2.781433 2.357086 6.084375 3.314283 4.139083 33 H 3.353849 3.895745 7.470159 2.605517 2.077626 34 H 3.475210 2.309149 6.371075 3.366068 2.063575 35 H 4.395667 4.985762 6.983092 2.537927 5.222316 36 H 4.792828 3.953892 5.492191 3.110950 5.218773 37 H 3.807224 4.640617 7.104801 3.857832 5.974243 38 H 5.275996 4.629495 6.440421 0.978115 2.462790 39 H 6.519094 4.506057 4.508953 2.339112 3.896137 40 H 6.953450 2.578651 2.616024 5.858761 5.248943 41 H 8.398247 5.207735 2.602850 4.774688 5.501418 42 H 5.941745 3.465076 6.164504 4.902964 2.137105 43 H 2.458085 6.836730 11.150904 6.243116 6.754725 44 H 8.099241 6.422302 7.213219 4.654513 3.141267 45 H 4.460954 8.715203 12.723929 7.101427 7.999159 46 H 4.925316 7.447276 10.203736 3.989892 5.989490 47 H 6.807331 10.869391 14.586896 8.555314 9.650893 48 H 7.140770 9.904137 12.468693 6.236279 8.083981 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263724 0.000000 9 N 7.633109 10.635337 12.608805 0.000000 10 C 3.240264 3.009956 4.531472 10.396396 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566555 2.446062 3.625695 10.404144 1.555421 13 C 4.692808 3.474084 4.457984 11.854984 1.542537 14 C 3.050493 5.429871 7.079440 10.143481 2.570061 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537546 4.357270 4.733544 12.950513 2.585603 17 C 5.532676 3.771445 4.794576 12.265959 2.559820 18 C 1.384324 6.010958 7.768201 6.884059 4.467457 19 C 6.873647 5.288872 5.296737 14.257132 3.879800 20 C 6.870254 4.803275 5.348278 13.628004 3.857593 21 C 6.048933 2.209455 1.325951 12.216635 3.628888 22 C 2.320137 6.531671 7.994670 7.797482 4.856443 23 C 7.426522 5.450455 5.562054 14.542820 4.347263 24 C 2.461847 6.697405 8.586078 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656262 4.163060 26 C 3.755694 7.883831 9.659755 4.843555 6.864714 27 C 2.838255 6.471465 8.542973 4.846807 5.615134 28 C 4.892333 8.724889 10.565964 3.518451 7.959421 29 C 4.226366 7.468012 9.551933 3.521239 6.906413 30 C 5.089078 8.545902 10.523549 2.596356 7.985698 31 C 6.487331 9.668071 11.648441 1.163970 9.303088 32 H 3.334677 5.010475 6.143781 10.966605 2.150742 33 H 2.933027 2.742839 4.174207 9.418353 2.165306 34 H 4.045909 3.318163 3.932662 11.087488 2.198709 35 H 2.826214 5.329313 7.218625 9.362320 2.845343 36 H 4.087160 5.565236 7.048312 11.108714 2.785481 37 H 3.283411 6.432118 8.037183 10.194961 3.518417 38 H 3.789548 1.955363 4.093501 9.699042 1.947386 39 H 5.312556 3.618572 5.026589 11.573661 2.720134 40 H 7.600216 6.119321 5.845832 15.090240 4.741282 41 H 7.617602 5.381891 5.939584 14.049536 4.727915 42 H 6.399731 3.239110 2.152531 12.829256 4.032851 43 H 3.362963 7.398798 8.745731 7.767971 5.879041 44 H 7.108888 2.106050 2.152872 11.809210 5.000805 45 H 4.118724 8.312864 9.932539 5.643975 7.164552 46 H 2.455532 5.721262 7.879298 5.665598 4.826111 47 H 5.858998 9.678178 11.441990 3.498389 8.941527 48 H 4.854202 7.586944 9.732344 3.503402 7.224497 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923352 3.896612 2.497643 0.000000 16 C 3.176884 3.117258 1.397962 3.856928 4.507795 17 C 3.586202 3.662133 1.400478 3.651907 4.947124 18 C 3.693102 4.459649 5.944434 4.303326 2.231790 19 C 4.458002 4.424020 2.457947 4.878295 5.847118 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941081 2.548306 3.663141 6.170619 5.464748 22 C 3.934240 4.625565 6.236001 4.770285 2.452552 23 C 5.091410 5.112154 2.804804 5.214095 6.554169 24 C 4.957893 5.563966 7.076571 5.360066 3.595841 25 C 5.686743 3.495986 4.290465 6.627010 6.184583 26 C 6.194405 6.714465 8.378522 6.636029 4.748973 27 C 5.233978 5.791957 7.081821 5.410631 4.130384 28 C 7.386266 7.832956 9.479924 7.714779 5.997410 29 C 6.598499 7.055431 8.351332 6.685470 5.518910 30 C 7.568436 7.989991 9.476289 7.744370 6.327922 31 C 8.945428 9.309615 10.775920 9.054211 7.741596 32 H 1.093659 2.838214 2.639254 2.157248 2.111438 33 H 2.804598 1.091938 3.479494 4.158978 2.587047 34 H 2.781361 1.089330 2.839847 4.260679 3.137708 35 H 2.172721 4.201323 3.570768 1.090451 2.756848 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724860 4.038339 1.093366 2.723374 38 H 3.236625 2.422258 2.762344 3.796260 3.771560 39 H 3.774076 3.895028 2.132919 3.656857 4.977992 40 H 5.167468 5.105776 3.433306 5.655373 6.482980 41 H 5.645317 5.738287 3.432396 5.414084 7.059275 42 H 5.129776 2.887603 3.960047 6.446131 5.647556 43 H 4.968837 5.511732 7.240146 5.807234 3.512405 44 H 6.537439 4.479823 5.093922 7.346989 7.024443 45 H 6.384032 6.906538 8.651697 6.939509 4.881946 46 H 4.577292 5.181777 6.231815 4.653678 3.718300 47 H 8.327267 8.741145 10.466006 8.688282 6.895609 48 H 7.057959 7.474659 8.593901 7.015672 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669889 6.866497 0.000000 19 C 1.387567 2.790647 8.032033 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800900 4.352644 6.837763 4.569121 5.043400 22 C 6.691866 7.346469 1.374756 8.042661 8.608842 23 C 2.371823 2.392572 8.690022 1.389886 1.388893 24 C 7.941564 7.844906 1.474387 9.298043 9.216258 25 C 4.952648 4.418291 7.270850 5.637828 5.159939 26 C 9.160857 9.208747 2.518006 10.530111 10.575911 27 C 8.135045 7.619916 2.489249 9.445297 8.997573 28 C 10.354925 10.202239 3.790253 11.718133 11.583957 29 C 9.456146 8.788649 3.771493 10.750175 10.157294 30 C 10.496203 10.022486 4.287725 11.826989 11.402486 31 C 11.842534 11.241082 5.720094 13.159603 12.612415 32 H 2.750742 3.857305 4.323177 3.978586 4.823995 33 H 4.149830 4.513289 3.628375 5.486152 5.771442 34 H 2.902044 4.139860 4.791177 4.181591 5.135332 35 H 4.588929 3.870988 4.121351 5.613340 5.026834 36 H 3.402007 3.024749 5.370346 4.186849 3.872565 37 H 4.571194 4.651742 4.315640 5.534684 5.600018 38 H 4.050795 2.940722 4.957542 5.114391 4.265024 39 H 3.355168 1.083172 6.667187 3.873757 2.151364 40 H 2.155750 3.873558 8.676212 1.082967 3.415448 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721620 4.830638 7.109793 4.414803 5.398655 43 H 7.612520 8.387923 2.218439 8.951156 9.636122 44 H 5.844304 4.979469 7.978428 6.428708 5.631606 45 H 9.289292 9.603521 2.749890 10.658830 10.943138 46 H 7.369388 6.657682 2.675478 8.636590 8.025446 47 H 11.288151 11.233563 4.665551 12.659242 12.613421 48 H 9.790294 8.865470 4.638583 11.031539 10.203242 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116593 8.889544 0.000000 24 C 7.804308 2.546449 9.844818 0.000000 25 C 2.096058 7.722290 5.704810 7.931756 0.000000 26 C 8.866443 3.040588 11.151279 1.406466 9.065476 27 C 7.928730 3.785777 9.802044 1.406135 7.695602 28 C 9.885567 4.426587 12.256478 2.431518 9.867168 29 C 9.051155 4.970839 11.038165 2.431243 8.620534 30 C 9.976757 5.237713 12.213623 2.813532 9.671277 31 C 11.193333 6.646524 13.486263 4.245917 10.733945 32 H 4.986682 4.229907 4.847643 5.704626 6.082914 33 H 3.212807 3.871121 6.152574 4.633061 3.882066 34 H 2.658149 4.642355 5.125875 6.040116 4.151326 35 H 6.441962 4.883769 5.769504 4.927684 6.570754 36 H 6.205532 5.795621 4.359814 6.424045 6.645257 37 H 7.051433 4.633138 5.967355 5.385284 7.643519 38 H 3.709966 5.718067 5.167904 5.629196 3.182080 39 H 4.733812 7.337596 3.378697 7.476985 4.359051 40 H 5.075421 8.535154 2.164662 10.006486 6.379546 41 H 5.829384 9.484965 2.145790 9.896382 5.632465 42 H 1.080850 6.991691 5.196263 8.194221 3.154959 43 H 7.673281 1.079819 9.861366 2.953570 8.536805 44 H 3.140449 8.543303 6.307216 8.497091 1.081039 45 H 9.046890 2.744147 11.396699 2.166607 9.473560 46 H 7.308826 4.047835 8.896048 2.148702 6.968549 47 H 10.748555 5.087278 13.247581 3.414328 10.790001 48 H 9.353614 5.911641 11.188434 3.414062 8.691015 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101089 7.535760 8.417274 33 H 5.733634 4.909796 6.823686 6.145401 7.008904 34 H 7.083203 6.476372 8.293750 7.780479 8.610064 35 H 6.262565 4.725530 7.206754 5.914067 7.064964 36 H 7.717625 6.398430 8.780442 7.641858 8.755376 37 H 6.541045 5.591893 7.645930 6.848155 7.787933 38 H 6.965587 5.254146 7.809374 6.323628 7.537072 39 H 8.870154 7.072742 9.756059 8.149011 9.442415 40 H 11.179350 10.263180 12.416468 11.595528 12.615827 41 H 11.280763 9.549393 12.217301 10.632503 11.929672 42 H 9.188335 8.482236 10.289089 9.661925 10.512512 43 H 2.932050 4.329678 4.271318 5.333233 5.317429 44 H 9.627893 8.110073 10.315992 8.910199 9.992703 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271141 0.000000 34 H 9.969288 2.632004 1.779506 0.000000 35 H 8.310308 3.063919 4.262852 4.761371 0.000000 36 H 10.038573 2.504685 4.730625 4.559518 1.776004 37 H 9.102762 2.483430 4.864427 4.903145 1.774367 38 H 8.700177 4.050710 2.602131 3.472968 3.491861 39 H 10.592180 4.314121 4.552819 4.598601 3.559428 40 H 13.975279 4.506078 6.160860 4.660339 6.484498 41 H 13.077552 5.801479 6.627302 6.136240 5.586590 42 H 11.776155 4.948302 3.598870 2.560378 6.873851 43 H 6.655947 5.164323 4.722179 5.433227 5.936487 44 H 10.955829 7.016600 4.777118 5.203772 7.172625 45 H 4.590951 6.867873 5.948269 7.113276 6.724872 46 H 4.608234 5.582587 4.415882 5.965840 3.871680 47 H 2.679506 8.980834 7.715762 9.136431 8.224866 48 H 2.681522 8.061399 6.627424 8.296563 6.131066 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003036 4.830392 0.000000 39 H 3.164184 4.713441 2.454634 0.000000 40 H 4.993429 6.183440 6.090260 4.956631 0.000000 41 H 4.535132 6.302391 4.815642 2.503486 4.302640 42 H 6.467759 7.226500 4.536982 5.388227 4.703642 43 H 6.827654 5.588286 6.718536 8.400804 9.375083 44 H 7.335236 8.394377 3.709959 4.758054 7.205005 45 H 8.026163 6.748387 7.500507 9.376266 11.218925 46 H 5.569747 4.982400 4.337235 6.054037 9.507598 47 H 9.765328 8.558191 8.841835 10.813935 13.319401 48 H 7.888263 7.263594 6.398475 8.119457 11.935405 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531269 7.666846 0.000000 44 H 5.920342 4.170250 9.359242 0.000000 45 H 11.718159 9.246012 2.271322 10.118271 0.000000 46 H 8.531358 7.927021 4.798475 7.359571 4.300288 47 H 13.268177 11.104816 4.721837 11.245031 2.456555 48 H 10.575612 10.055111 6.354239 8.860040 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694284 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6562146501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.chk" B after Tr= -0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2971. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2845 2508. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2971. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3164 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000177 -0.000000605 -0.000000472 2 9 0.000000249 -0.000000787 -0.000000527 3 9 0.000000056 -0.000000086 -0.000000125 4 8 0.000000087 0.000000549 0.000000109 5 7 -0.000000273 -0.000000312 0.000000505 6 7 0.000000227 0.000000254 -0.000000394 7 7 -0.000000064 -0.000000007 0.000000912 8 7 -0.000000365 -0.000000562 0.000001567 9 7 -0.000000021 0.000001231 0.000000061 10 6 0.000000054 0.000000015 -0.000000155 11 6 0.000000092 -0.000000140 -0.000000376 12 6 -0.000000049 -0.000000540 0.000000430 13 6 -0.000000076 -0.000000128 0.000000361 14 6 0.000000121 0.000000233 -0.000000768 15 6 0.000000040 -0.000000521 -0.000000407 16 6 0.000000168 -0.000000498 0.000000166 17 6 -0.000000121 0.000000307 -0.000000163 18 6 0.000000224 -0.000000125 -0.000000376 19 6 0.000000154 -0.000000472 -0.000000185 20 6 0.000000024 0.000000334 -0.000000048 21 6 -0.000000299 -0.000000540 0.000001196 22 6 0.000000132 -0.000000689 -0.000000607 23 6 -0.000000116 -0.000000133 -0.000000059 24 6 -0.000000017 0.000000165 -0.000000307 25 6 -0.000000194 -0.000000327 0.000001314 26 6 -0.000000055 -0.000000072 -0.000000293 27 6 0.000000019 0.000000556 0.000000005 28 6 0.000000137 0.000000263 -0.000000207 29 6 -0.000000171 0.000000860 -0.000000093 30 6 -0.000000071 0.000000679 -0.000000071 31 6 -0.000000167 0.000000962 0.000000064 32 1 0.000000067 -0.000000429 -0.000000553 33 1 -0.000000055 -0.000000451 0.000000355 34 1 -0.000000003 -0.000000808 0.000000225 35 1 0.000000120 0.000000543 -0.000000673 36 1 0.000000143 0.000000299 -0.000000808 37 1 0.000000254 0.000000164 -0.000001081 38 1 -0.000000109 0.000000401 0.000000401 39 1 -0.000000127 0.000000603 0.000000109 40 1 0.000000139 -0.000000776 -0.000000270 41 1 -0.000000076 0.000000613 0.000000059 42 1 -0.000000103 -0.000001042 0.000000853 43 1 0.000000165 -0.000000814 -0.000000543 44 1 -0.000000386 0.000000166 0.000001587 45 1 0.000000151 -0.000000348 -0.000000490 46 1 -0.000000041 0.000000707 -0.000000080 47 1 0.000000071 0.000000119 -0.000000269 48 1 -0.000000117 0.000001191 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001587 RMS 0.000000474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000085 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -3.55D-11 DEPred=-3.27D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-8.79110587D-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= 1.53843713D-03 Quartic linear search produced a step of -0.18489. Iteration 1 RMS(Cart)= 0.00000749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 -0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 -0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 -0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 -0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 -0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 -0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 -0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 -0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 -0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 -0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 -0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 -0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 -0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 -0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 -0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 -0.00000 0.00000 0.00000 2.62650 R35 2.04651 -0.00000 -0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 -0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 -0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 -0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 -0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 -0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 0.00000 2.04731 R47 2.65718 0.00000 -0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 -0.00000 -0.00000 -0.00000 1.55581 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-0.00000 -0.00000 3.13845 D101 -3.13662 -0.00000 0.00000 -0.00000 -0.00000 -3.13662 D102 0.01176 0.00000 0.00000 -0.00000 0.00000 0.01176 D103 0.00400 -0.00000 0.00000 -0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 -0.00000 0.00000 -3.13080 D105 3.13734 0.00000 -0.00000 0.00000 0.00000 3.13734 D106 -0.00223 0.00000 -0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 -0.00000 0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 -0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 -0.00000 0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 -0.00000 0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 -0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00275 -0.00000 -0.00000 0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.228621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801154 2.573663 2 9 0 -3.571801 -1.088432 1.762076 3 9 0 -7.055759 -1.114353 -1.388135 4 8 0 -0.881494 0.248944 -1.298836 5 7 0 -2.097696 2.061159 0.693428 6 7 0 1.545451 -1.031310 0.247030 7 7 0 -1.780923 2.763223 -0.430096 8 7 0 -3.429273 3.811260 0.714024 9 7 0 8.644194 1.043173 -1.642073 10 6 0 -1.567085 -0.226784 -0.158144 11 6 0 -0.895875 -1.588489 0.252269 12 6 0 -1.417773 0.807715 0.993747 13 6 0 -3.056457 -0.467852 -0.479199 14 6 0 -0.813845 -2.555115 -0.943460 15 6 0 0.473756 -1.417739 0.869461 16 6 0 -3.985246 -0.883651 0.479320 17 6 0 -3.549062 -0.283559 -1.777165 18 6 0 2.657254 -1.002422 1.071295 19 6 0 -5.327662 -1.107730 0.209046 20 6 0 -4.888884 -0.495669 -2.100920 21 6 0 -3.082338 2.703241 1.354397 22 6 0 2.414600 -1.387447 2.368534 23 6 0 -5.757332 -0.904315 -1.097013 24 6 0 3.950185 -0.573005 0.507603 25 6 0 -2.610173 3.797926 -0.369605 26 6 0 5.138490 -0.616807 1.258707 27 6 0 4.007943 -0.103737 -0.816658 28 6 0 6.344638 -0.202521 0.711602 29 6 0 5.210082 0.312406 -1.373794 30 6 0 6.390330 0.267279 -0.612923 31 6 0 7.633472 0.695269 -1.181388 32 1 0 -1.542248 -2.027668 1.017393 33 1 0 -0.355613 1.018411 1.134286 34 1 0 -1.835894 0.425656 1.924255 35 1 0 -0.157220 -2.147933 -1.712960 36 1 0 -1.803879 -2.721140 -1.375115 37 1 0 -0.415028 -3.519412 -0.617078 38 1 0 -1.049492 1.210160 -1.366284 39 1 0 -2.849509 0.027233 -2.543518 40 1 0 -6.008117 -1.427821 0.988367 41 1 0 -5.258945 -0.349812 -3.109114 42 1 0 -3.501922 2.336899 2.280669 43 1 0 3.102666 -1.446922 3.198617 44 1 0 -2.616105 4.564910 -1.131410 45 1 0 5.127375 -0.983349 2.279615 46 1 0 3.094392 -0.069997 -1.398053 47 1 0 7.254715 -0.241924 1.300137 48 1 0 5.242811 0.674019 -2.395821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456565 0.000000 3 F 8.782196 4.697070 0.000000 4 O 4.676227 4.288998 6.323614 0.000000 5 N 5.154891 3.637982 6.244931 2.955060 0.000000 6 N 2.575969 5.337124 8.755653 3.149414 4.799495 7 N 6.022562 4.779969 6.616443 2.808074 1.362184 8 N 7.241518 5.012554 6.467777 4.820049 2.199176 9 N 9.388879 12.859336 15.849540 9.564902 11.039885 10 C 3.913958 2.906642 5.694401 1.413340 2.498280 11 C 2.854686 3.112901 6.392175 2.404640 3.867677 12 C 3.742964 2.970781 6.415185 2.419867 1.457260 13 C 5.059761 2.382019 4.151933 2.432296 2.947909 14 C 3.923027 4.132482 6.421450 2.827298 5.063364 15 C 1.768805 4.155928 7.866535 3.052220 4.329675 16 C 5.260091 1.363207 3.601203 3.752051 3.504367 17 C 6.303253 3.629678 3.624705 2.761934 3.702430 18 C 2.554503 6.267831 10.020177 4.439163 5.669026 19 C 6.559972 2.344211 2.353157 4.886992 4.550732 20 C 7.441396 4.124174 2.363510 4.154150 4.704941 21 C 6.039661 3.844809 6.154964 4.231658 1.348581 22 C 1.725638 6.024467 10.191901 5.195345 5.921122 23 C 7.526499 3.603448 1.347137 5.014433 5.039112 24 C 4.000754 7.643274 11.181131 5.223403 6.599259 25 C 7.163519 5.417129 6.703068 4.055500 2.099770 26 C 4.730118 8.737561 12.488115 6.597784 7.736500 27 C 4.997736 8.066722 11.124452 4.925796 6.651763 28 C 6.107512 10.011199 13.594520 7.514164 8.740571 29 C 6.318623 9.429607 12.348550 6.092367 7.793277 30 C 6.798876 10.330664 13.539097 7.304124 8.773320 31 C 8.227312 11.721933 14.801722 8.527464 10.003810 32 H 2.781433 2.357075 6.084366 3.314283 4.139079 33 H 3.353851 3.895738 7.470157 2.605516 2.077627 34 H 3.475206 2.309142 6.371071 3.366068 2.063575 35 H 4.395666 4.985758 6.983096 2.537930 5.222318 36 H 4.792827 3.953891 5.492192 3.110950 5.218771 37 H 3.807223 4.640610 7.104797 3.857835 5.974242 38 H 5.276000 4.629493 6.440426 0.978115 2.462791 39 H 6.519097 4.506057 4.508953 2.339118 3.896138 40 H 6.953436 2.578652 2.616024 5.858763 5.248938 41 H 8.398245 5.207735 2.602850 4.774693 5.501417 42 H 5.941740 3.465070 6.164496 4.902964 2.137105 43 H 2.458085 6.836715 11.150896 6.243121 6.754729 44 H 8.099243 6.422296 7.213215 4.654511 3.141266 45 H 4.460954 8.715190 12.723926 7.101433 7.999166 46 H 4.925315 7.447265 10.203741 3.989891 5.989482 47 H 6.807331 10.869379 14.586898 8.555320 9.650900 48 H 7.140770 9.904126 12.468701 6.236279 8.083975 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958192 2.263725 0.000000 9 N 7.633109 10.635344 12.608811 0.000000 10 C 3.240263 3.009954 4.531470 10.396396 0.000000 11 C 2.504106 4.492920 5.982358 10.076066 1.572642 12 C 3.566552 2.446062 3.625694 10.404142 1.555421 13 C 4.692808 3.474081 4.457979 11.854986 1.542536 14 C 3.050495 5.429870 7.079438 10.143482 2.570061 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537541 4.357266 4.733538 12.950510 2.585602 17 C 5.532680 3.771444 4.794571 12.265968 2.559821 18 C 1.384324 6.010962 7.768203 6.884059 4.467457 19 C 6.873643 5.288869 5.296730 14.257132 3.879799 20 C 6.870257 4.803275 5.348272 13.628015 3.857593 21 C 6.048931 2.209456 1.325951 12.216637 3.628887 22 C 2.320136 6.531677 7.994674 7.797482 4.856445 23 C 7.426521 5.450453 5.562047 14.542825 4.347263 24 C 2.461847 6.697409 8.586081 5.409885 5.568066 25 C 6.400857 1.327376 1.358438 11.656270 4.163057 26 C 3.755694 7.883840 9.659763 4.843555 6.864715 27 C 2.838255 6.471465 8.542972 4.846807 5.615133 28 C 4.892333 8.724899 10.565972 3.518451 7.959422 29 C 4.226365 7.468013 9.551932 3.521239 6.906411 30 C 5.089077 8.545908 10.523554 2.596356 7.985698 31 C 6.487331 9.668077 11.648447 1.163970 9.303088 32 H 3.334677 5.010471 6.143775 10.966606 2.150741 33 H 2.933023 2.742839 4.174207 9.418350 2.165306 34 H 4.045902 3.318163 3.932661 11.087483 2.198709 35 H 2.826216 5.329315 7.218626 9.362322 2.845345 36 H 4.087161 5.565233 7.048308 11.108715 2.785481 37 H 3.283415 6.432117 8.037180 10.194965 3.518417 38 H 3.789551 1.955362 4.093502 9.699046 1.947386 39 H 5.312564 3.618573 5.026586 11.573675 2.720137 40 H 7.600209 6.119318 5.845825 15.090237 4.741281 41 H 7.617607 5.381892 5.939580 14.049552 4.727916 42 H 6.399726 3.239110 2.152531 12.829255 4.032849 43 H 3.362963 7.398805 8.745736 7.767972 5.879043 44 H 7.108890 2.106050 2.152872 11.809223 5.000802 45 H 4.118723 8.312876 9.932551 5.643975 7.164555 46 H 2.455532 5.721256 7.879291 5.665598 4.826108 47 H 5.858998 9.678190 11.442002 3.498389 8.941530 48 H 4.854202 7.586942 9.732340 3.503402 7.224494 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927610 3.098631 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176879 3.117254 1.397962 3.856926 4.507789 17 C 3.586202 3.662134 1.400478 3.651909 4.947126 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.457997 4.424017 2.457947 4.878293 5.847111 20 C 4.761919 4.829533 2.447150 4.710305 6.199297 21 C 4.941078 2.548306 3.663137 6.170617 5.464746 22 C 3.934239 4.625566 6.236000 4.770283 2.452552 23 C 5.091407 5.112152 2.804804 5.214095 6.554166 24 C 4.957893 5.563964 7.076571 5.360067 3.595841 25 C 5.686740 3.495985 4.290460 6.627008 6.184583 26 C 6.194404 6.714466 8.378523 6.636028 4.748973 27 C 5.233978 5.791951 7.081822 5.410635 4.130384 28 C 7.386266 7.832956 9.479926 7.714778 5.997410 29 C 6.598499 7.055426 8.351333 6.685473 5.518911 30 C 7.568436 7.989989 9.476290 7.744372 6.327922 31 C 8.945428 9.309613 10.775922 9.054212 7.741596 32 H 1.093659 2.838213 2.639250 2.157247 2.111438 33 H 2.804597 1.091937 3.479493 4.158977 2.587047 34 H 2.781358 1.089330 2.839845 4.260677 3.137703 35 H 2.172721 4.201323 3.570772 1.090451 2.756849 36 H 2.180768 4.267716 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723374 38 H 3.236627 2.422259 2.762345 3.796262 3.771564 39 H 3.774078 3.895031 2.132920 3.656861 4.977998 40 H 5.167462 5.105772 3.433306 5.655370 6.482971 41 H 5.645316 5.738287 3.432396 5.414087 7.059277 42 H 5.129772 2.887603 3.960043 6.446128 5.647551 43 H 4.968836 5.511733 7.240145 5.807232 3.512404 44 H 6.537437 4.479822 5.093916 7.346987 7.024444 45 H 6.384032 6.906542 8.651698 6.939506 4.881946 46 H 4.577293 5.181767 6.231815 4.653684 3.718300 47 H 8.327267 8.741147 10.466008 8.688281 6.895609 48 H 7.057959 7.474652 8.593902 7.015677 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669883 6.866502 0.000000 19 C 1.387567 2.790647 8.032027 0.000000 20 C 2.761291 1.394608 8.201460 2.429627 0.000000 21 C 3.800894 4.352641 6.837763 4.569115 5.043397 22 C 6.691858 7.346472 1.374756 8.042652 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941559 7.844912 1.474387 9.298039 9.216263 25 C 4.952642 4.418287 7.270854 5.637823 5.159935 26 C 9.160852 9.208753 2.518006 10.530106 10.575916 27 C 8.135041 7.619923 2.489249 9.445295 8.997581 28 C 10.354921 10.202246 3.790253 11.718130 11.583964 29 C 9.456143 8.788657 3.771493 10.750173 10.157303 30 C 10.496199 10.022494 4.287725 11.826987 11.402495 31 C 11.842531 11.241091 5.720094 13.159602 12.612425 32 H 2.750733 3.857300 4.323177 3.978576 4.823988 33 H 4.149826 4.513290 3.628374 5.486148 5.771442 34 H 2.902039 4.139859 4.791172 4.181586 5.135330 35 H 4.588930 3.870995 4.121351 5.613342 5.026841 36 H 3.402007 3.024749 5.370347 4.186849 3.872566 37 H 4.571190 4.651743 4.315642 5.534679 5.600017 38 H 4.050796 2.940727 4.957547 5.114394 4.265029 39 H 3.355168 1.083172 6.667196 3.873757 2.151364 40 H 2.155750 3.873558 8.676203 1.082967 3.415448 41 H 3.845016 2.168451 8.975964 3.404313 1.083824 42 H 3.721613 4.830635 7.109789 4.414795 5.398650 43 H 7.612512 8.387925 2.218439 8.951146 9.636121 44 H 5.844298 4.979464 7.978434 6.428702 5.631602 45 H 9.289287 9.603526 2.749890 10.658824 10.943142 46 H 7.369385 6.657688 2.675478 8.636588 8.025454 47 H 11.288147 11.233570 4.665551 12.659238 12.613427 48 H 9.790291 8.865479 4.638583 11.031539 10.203253 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116587 8.889539 0.000000 24 C 7.804308 2.546449 9.844819 0.000000 25 C 2.096057 7.722296 5.704805 7.931761 0.000000 26 C 8.866448 3.040588 11.151279 1.406465 9.065487 27 C 7.928726 3.785776 9.802047 1.406135 7.695602 28 C 9.885571 4.426587 12.256480 2.431518 9.867180 29 C 9.051152 4.970838 11.038170 2.431243 8.620536 30 C 9.976758 5.237713 12.213626 2.813532 9.671284 31 C 11.193335 6.646524 13.486268 4.245917 10.733953 32 H 4.986677 4.229907 4.847635 5.704626 6.082908 33 H 3.212807 3.871124 6.152572 4.633059 3.882066 34 H 2.658148 4.642352 5.125871 6.040111 4.151326 35 H 6.441963 4.883768 5.769509 4.927685 6.570755 36 H 6.205530 5.795620 4.359815 6.424046 6.645253 37 H 7.051430 4.633136 5.967351 5.385287 7.643517 38 H 3.709967 5.718073 5.167908 5.629200 3.182079 39 H 4.733811 7.337603 3.378697 7.476996 4.359049 40 H 5.075414 8.535142 2.164662 10.006479 6.379540 41 H 5.829381 9.484967 2.145790 9.896390 5.632462 42 H 1.080850 6.991689 5.196256 8.194218 3.154959 43 H 7.673283 1.079819 9.861360 2.953570 8.536812 44 H 3.140449 8.543311 6.307212 8.497099 1.081039 45 H 9.046898 2.744148 11.396697 2.166607 9.473574 46 H 7.308818 4.047835 8.896052 2.148702 6.968544 47 H 10.748563 5.087279 13.247583 3.414328 10.790016 48 H 9.353608 5.911641 11.188440 3.414062 8.691013 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153851 8.101089 7.535760 8.417275 33 H 5.733637 4.909788 6.823687 6.145394 7.008900 34 H 7.083200 6.476364 8.293747 7.780471 8.610059 35 H 6.262563 4.725535 7.206753 5.914071 7.064966 36 H 7.717624 6.398433 8.780442 7.641862 8.755378 37 H 6.541043 5.591900 7.645930 6.848161 7.787936 38 H 6.965594 5.254147 7.809381 6.323629 7.537077 39 H 8.870165 7.072754 9.756072 8.149024 9.442428 40 H 11.179341 10.263175 12.416461 11.595524 12.615822 41 H 11.280771 9.549404 12.217312 10.632516 11.929685 42 H 9.188336 8.482229 10.289090 9.661919 10.512510 43 H 2.932050 4.329677 4.271318 5.333233 5.317429 44 H 9.627907 8.110076 10.316007 8.910204 9.992714 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271141 0.000000 34 H 9.969283 2.632000 1.779506 0.000000 35 H 8.310310 3.063919 4.262852 4.761370 0.000000 36 H 10.038574 2.504685 4.730625 4.559516 1.776004 37 H 9.102765 2.483430 4.864427 4.903141 1.774367 38 H 8.700181 4.050711 2.602131 3.472970 3.491865 39 H 10.592193 4.314120 4.552823 4.598603 3.559437 40 H 13.975274 4.506067 6.160856 4.660333 6.484499 41 H 13.077566 5.801473 6.627303 6.136239 5.586598 42 H 11.776154 4.948296 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722184 5.433224 5.936486 44 H 10.955840 7.016595 4.777118 5.203771 7.172627 45 H 4.590951 6.867873 5.948275 7.113276 6.724868 46 H 4.608234 5.582588 4.415870 5.965829 3.871688 47 H 2.679506 8.980834 7.715765 9.136430 8.224865 48 H 2.681522 8.061400 6.627414 8.296554 6.131072 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003036 4.830394 0.000000 39 H 3.164183 4.713444 2.454641 0.000000 40 H 4.993429 6.183433 6.090262 4.956631 0.000000 41 H 4.535132 6.302391 4.815648 2.503486 4.302640 42 H 6.467756 7.226495 4.536983 5.388226 4.703634 43 H 6.827653 5.588284 6.718543 8.400811 9.375069 44 H 7.335232 8.394376 3.709958 4.758050 7.205000 45 H 8.026160 6.748383 7.500516 9.376276 11.218914 46 H 5.569753 4.982411 4.337232 6.054048 9.507594 47 H 9.765327 8.558189 8.841843 10.813948 13.319394 48 H 7.888268 7.263603 6.398473 8.119470 11.935402 41 42 43 44 45 41 H 0.000000 42 H 6.273380 0.000000 43 H 10.531270 7.666845 0.000000 44 H 5.920339 4.170250 9.359251 0.000000 45 H 11.718166 9.246016 2.271323 10.118287 0.000000 46 H 8.531369 7.927011 4.798475 7.359567 4.300288 47 H 13.268188 11.104819 4.721838 11.245050 2.456556 48 H 10.575627 10.055102 6.354239 8.860041 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694289 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566698419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1644 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 1644 1446. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000254 -0.000000926 -0.000000579 2 9 0.000000023 -0.000000896 -0.000000066 3 9 0.000000082 -0.000000078 -0.000000111 4 8 -0.000000187 0.000000226 0.000000191 5 7 -0.000000046 -0.000000519 0.000000819 6 7 -0.000000004 -0.000000074 -0.000000361 7 7 -0.000000387 0.000000062 0.000001148 8 7 -0.000000228 -0.000000435 0.000001315 9 7 -0.000000131 0.000001202 0.000000108 10 6 0.000000054 -0.000000043 0.000000016 11 6 0.000000132 -0.000000142 -0.000000445 12 6 -0.000000014 -0.000000362 0.000000360 13 6 0.000000059 -0.000000077 -0.000000148 14 6 0.000000203 0.000000248 -0.000000769 15 6 0.000000152 -0.000000127 -0.000000567 16 6 0.000000022 -0.000000452 -0.000000307 17 6 -0.000000041 0.000000295 0.000000100 18 6 0.000000103 -0.000000194 -0.000000370 19 6 0.000000053 -0.000000476 -0.000000197 20 6 -0.000000016 0.000000300 0.000000055 21 6 -0.000000129 -0.000000715 0.000000951 22 6 0.000000142 -0.000000483 -0.000000430 23 6 0.000000038 -0.000000092 -0.000000079 24 6 0.000000070 0.000000134 -0.000000261 25 6 -0.000000335 0.000000053 0.000001230 26 6 0.000000126 -0.000000036 -0.000000332 27 6 -0.000000030 0.000000617 -0.000000143 28 6 0.000000034 0.000000294 -0.000000292 29 6 0.000000010 0.000000842 0.000000004 30 6 -0.000000004 0.000000697 -0.000000076 31 6 -0.000000209 0.000000936 0.000000082 32 1 0.000000230 -0.000000440 -0.000000607 33 1 -0.000000045 -0.000000390 0.000000386 34 1 0.000000059 -0.000000757 0.000000202 35 1 0.000000097 0.000000549 -0.000000670 36 1 0.000000166 0.000000312 -0.000000795 37 1 0.000000247 0.000000167 -0.000001112 38 1 -0.000000187 0.000000326 0.000000486 39 1 -0.000000054 0.000000633 0.000000129 40 1 0.000000130 -0.000000786 -0.000000255 41 1 -0.000000075 0.000000606 0.000000092 42 1 -0.000000125 -0.000001042 0.000000919 43 1 0.000000196 -0.000000782 -0.000000530 44 1 -0.000000398 0.000000181 0.000001605 45 1 0.000000129 -0.000000342 -0.000000446 46 1 -0.000000056 0.000000676 -0.000000086 47 1 0.000000025 0.000000140 -0.000000274 48 1 -0.000000135 0.000001173 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001605 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000061 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -2.27D-11 DEPred=-8.23D-12 R= 2.76D+00 Trust test= 2.76D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-4.20862076D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 -0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25021 0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08558 A62 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 0.00000 0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 A66 2.00501 -0.00000 0.00000 -0.00000 -0.00000 2.00501 A67 2.12277 0.00000 0.00000 0.00000 0.00000 2.12277 A68 2.15540 0.00000 0.00000 0.00000 0.00000 2.15540 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 -0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 -0.00000 0.00000 -0.00000 -0.00000 2.07277 A74 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A75 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A76 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A77 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D5 -2.78352 0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 -0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99645 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 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3.13767 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D121 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.756556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801157 2.573665 2 9 0 -3.571813 -1.088435 1.762075 3 9 0 -7.055756 -1.114348 -1.388151 4 8 0 -0.881494 0.248940 -1.298830 5 7 0 -2.097694 2.061157 0.693432 6 7 0 1.545450 -1.031314 0.247031 7 7 0 -1.780917 2.763222 -0.430090 8 7 0 -3.429264 3.811264 0.714029 9 7 0 8.644188 1.043178 -1.642081 10 6 0 -1.567086 -0.226787 -0.158139 11 6 0 -0.895876 -1.588493 0.252274 12 6 0 -1.417774 0.807712 0.993752 13 6 0 -3.056457 -0.467854 -0.479198 14 6 0 -0.813846 -2.555118 -0.943455 15 6 0 0.473756 -1.417742 0.869464 16 6 0 -3.985251 -0.883653 0.479317 17 6 0 -3.549057 -0.283559 -1.777165 18 6 0 2.657254 -1.002422 1.071295 19 6 0 -5.327667 -1.107730 0.209037 20 6 0 -4.888878 -0.495667 -2.100926 21 6 0 -3.082335 2.703242 1.354400 22 6 0 2.414601 -1.387445 2.368535 23 6 0 -5.757331 -0.904313 -1.097023 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610163 3.797929 -0.369599 26 6 0 5.138489 -0.616799 1.258706 27 6 0 4.007940 -0.103743 -0.816662 28 6 0 6.344635 -0.202511 0.711599 29 6 0 5.210078 0.312401 -1.373799 30 6 0 6.390326 0.267282 -0.612928 31 6 0 7.633467 0.695273 -1.181395 32 1 0 -1.542248 -2.027672 1.017399 33 1 0 -0.355614 1.018406 1.134294 34 1 0 -1.835898 0.425654 1.924259 35 1 0 -0.157224 -2.147935 -1.712957 36 1 0 -1.803881 -2.721145 -1.375109 37 1 0 -0.415028 -3.519415 -0.617074 38 1 0 -1.049491 1.210156 -1.366278 39 1 0 -2.849501 0.027233 -2.543515 40 1 0 -6.008125 -1.427820 0.988355 41 1 0 -5.258935 -0.349807 -3.109121 42 1 0 -3.501922 2.336901 2.280671 43 1 0 3.102668 -1.446917 3.198618 44 1 0 -2.616090 4.564914 -1.131403 45 1 0 5.127374 -0.983335 2.279616 46 1 0 3.094389 -0.070009 -1.398057 47 1 0 7.254712 -0.241908 1.300134 48 1 0 5.242806 0.674009 -2.395829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456580 0.000000 3 F 8.782205 4.697069 0.000000 4 O 4.676224 4.289001 6.323611 0.000000 5 N 5.154891 3.637988 6.244934 2.955060 0.000000 6 N 2.575969 5.337134 8.755653 3.149411 4.799494 7 N 6.022561 4.779975 6.616446 2.808075 1.362184 8 N 7.241519 5.012561 6.467786 4.820050 2.199176 9 N 9.388879 12.859344 15.849532 9.564896 11.039879 10 C 3.913958 2.906646 5.694401 1.413339 2.498281 11 C 2.854686 3.112908 6.392178 2.404639 3.867678 12 C 3.742965 2.970787 6.415187 2.419867 1.457261 13 C 5.059765 2.382020 4.151933 2.432294 2.947912 14 C 3.923027 4.132485 6.421449 2.827297 5.063365 15 C 1.768805 4.155939 7.866539 3.052217 4.329675 16 C 5.260101 1.363208 3.601203 3.752050 3.504372 17 C 6.303255 3.629678 3.624704 2.761929 3.702431 18 C 2.554503 6.267843 10.020178 4.439159 5.669024 19 C 6.559983 2.344210 2.353157 4.886990 4.550737 20 C 7.441400 4.124174 2.363510 4.154146 4.704943 21 C 6.039664 3.844815 6.154971 4.231658 1.348581 22 C 1.725638 6.024480 10.191906 5.195340 5.921118 23 C 7.526507 3.603447 1.347137 5.014430 5.039115 24 C 4.000754 7.643285 11.181129 5.223398 6.599255 25 C 7.163519 5.417135 6.703075 4.055501 2.099770 26 C 4.730119 8.737573 12.488115 6.597778 7.736493 27 C 4.997736 8.066732 11.124446 4.925793 6.651762 28 C 6.107512 10.011209 13.594517 7.514158 8.740563 29 C 6.318623 9.429616 12.348543 6.092364 7.793274 30 C 6.798876 10.330674 13.539092 7.304119 8.773315 31 C 8.227312 11.721942 14.801714 8.527459 10.003804 32 H 2.781433 2.357083 6.084374 3.314283 4.139082 33 H 3.353849 3.895744 7.470159 2.605517 2.077626 34 H 3.475210 2.309149 6.371075 3.366068 2.063576 35 H 4.395667 4.985761 6.983090 2.537928 5.222317 36 H 4.792827 3.953890 5.492190 3.110952 5.218773 37 H 3.807222 4.640615 7.104800 3.857834 5.974243 38 H 5.275998 4.629495 6.440421 0.978115 2.462790 39 H 6.519095 4.506057 4.508953 2.339112 3.896137 40 H 6.953449 2.578651 2.616024 5.858761 5.248944 41 H 8.398247 5.207735 2.602850 4.774688 5.501418 42 H 5.941745 3.465076 6.164504 4.902963 2.137105 43 H 2.458085 6.836728 11.150903 6.243116 6.754724 44 H 8.099241 6.422303 7.213222 4.654513 3.141266 45 H 4.460954 8.715202 12.723928 7.101427 7.999157 46 H 4.925315 7.447273 10.203734 3.989889 5.989484 47 H 6.807331 10.869390 14.586896 8.555313 9.650891 48 H 7.140770 9.904134 12.468691 6.236276 8.083975 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958191 2.263724 0.000000 9 N 7.633109 10.635332 12.608798 0.000000 10 C 3.240263 3.009956 4.531472 10.396394 0.000000 11 C 2.504106 4.492921 5.982361 10.076065 1.572642 12 C 3.566553 2.446062 3.625695 10.404141 1.555421 13 C 4.692807 3.474085 4.457985 11.854982 1.542537 14 C 3.050494 5.429872 7.079441 10.143482 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537545 4.357270 4.733546 12.950511 2.585603 17 C 5.532676 3.771446 4.794577 12.265957 2.559820 18 C 1.384325 6.010956 7.768199 6.884059 4.467456 19 C 6.873646 5.288874 5.296739 14.257130 3.879800 20 C 6.870254 4.803277 5.348279 13.628002 3.857593 21 C 6.048931 2.209455 1.325951 12.216630 3.628888 22 C 2.320137 6.531670 7.994669 7.797482 4.856443 23 C 7.426521 5.450457 5.562056 14.542818 4.347264 24 C 2.461847 6.697401 8.586074 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656255 4.163060 26 C 3.755694 7.883828 9.659751 4.843554 6.864713 27 C 2.838255 6.471460 8.542968 4.846807 5.615132 28 C 4.892333 8.724885 10.565960 3.518451 7.959420 29 C 4.226365 7.468007 9.551927 3.521238 6.906410 30 C 5.089077 8.545897 10.523544 2.596356 7.985696 31 C 6.487330 9.668065 11.648435 1.163970 9.303086 32 H 3.334677 5.010474 6.143780 10.966605 2.150742 33 H 2.933024 2.742839 4.174207 9.418350 2.165306 34 H 4.045906 3.318163 3.932662 11.087485 2.198709 35 H 2.826216 5.329314 7.218626 9.362322 2.845344 36 H 4.087161 5.565237 7.048314 11.108715 2.785481 37 H 3.283413 6.432118 8.037183 10.194964 3.518417 38 H 3.789547 1.955363 4.093502 9.699039 1.947386 39 H 5.312556 3.618573 5.026589 11.573660 2.720135 40 H 7.600215 6.119322 5.845834 15.090238 4.741282 41 H 7.617602 5.381893 5.939586 14.049535 4.727915 42 H 6.399728 3.239110 2.152532 12.829252 4.032850 43 H 3.362963 7.398796 8.745729 7.767972 5.879041 44 H 7.108886 2.106050 2.152872 11.809203 5.000805 45 H 4.118724 8.312862 9.932537 5.643974 7.164552 46 H 2.455532 5.721256 7.879291 5.665598 4.826109 47 H 5.858998 9.678175 11.441987 3.498389 8.941527 48 H 4.854202 7.586938 9.732337 3.503401 7.224494 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176883 3.117258 1.397962 3.856926 4.507794 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.458001 4.424020 2.457947 4.878293 5.847117 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941081 2.548306 3.663142 6.170619 5.464747 22 C 3.934239 4.625564 6.236001 4.770285 2.452552 23 C 5.091409 5.112155 2.804804 5.214094 6.554169 24 C 4.957893 5.563963 7.076570 5.360068 3.595841 25 C 5.686743 3.495986 4.290466 6.627011 6.184583 26 C 6.194405 6.714463 8.378522 6.636030 4.748973 27 C 5.233978 5.791953 7.081819 5.410633 4.130384 28 C 7.386266 7.832953 9.479923 7.714780 5.997410 29 C 6.598499 7.055428 8.351330 6.685472 5.518910 30 C 7.568435 7.989988 9.476287 7.744371 6.327921 31 C 8.945428 9.309611 10.775918 9.054212 7.741596 32 H 1.093659 2.838213 2.639254 2.157247 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781360 1.089330 2.839846 4.260678 3.137707 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236625 2.422258 2.762344 3.796261 3.771561 39 H 3.774077 3.895028 2.132919 3.656859 4.977993 40 H 5.167467 5.105776 3.433306 5.655371 6.482979 41 H 5.645317 5.738287 3.432396 5.414085 7.059275 42 H 5.129775 2.887603 3.960046 6.446130 5.647554 43 H 4.968836 5.511731 7.240146 5.807234 3.512404 44 H 6.537439 4.479823 5.093923 7.346990 7.024443 45 H 6.384033 6.906537 8.651697 6.939510 4.881946 46 H 4.577292 5.181772 6.231813 4.653680 3.718300 47 H 8.327267 8.741143 10.466006 8.688283 6.895609 48 H 7.057958 7.474655 8.593898 7.015674 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669889 6.866497 0.000000 19 C 1.387567 2.790647 8.032032 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800901 4.352644 6.837761 4.569122 5.043401 22 C 6.691865 7.346469 1.374756 8.042660 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941563 7.844906 1.474387 9.298042 9.216257 25 C 4.952649 4.418292 7.270848 5.637830 5.159941 26 C 9.160856 9.208746 2.518006 10.530110 10.575910 27 C 8.135043 7.619915 2.489249 9.445295 8.997572 28 C 10.354924 10.202238 3.790253 11.718132 11.583957 29 C 9.456144 8.788647 3.771493 10.750173 10.157293 30 C 10.496201 10.022485 4.287725 11.826988 11.402485 31 C 11.842532 11.241080 5.720094 13.159601 12.612414 32 H 2.750740 3.857304 4.323177 3.978585 4.823994 33 H 4.149830 4.513290 3.628373 5.486152 5.771442 34 H 2.902044 4.139860 4.791175 4.181591 5.135332 35 H 4.588928 3.870989 4.121352 5.613339 5.026834 36 H 3.402006 3.024750 5.370347 4.186847 3.872566 37 H 4.571193 4.651743 4.315641 5.534683 5.600018 38 H 4.050795 2.940722 4.957542 5.114392 4.265024 39 H 3.355168 1.083173 6.667187 3.873757 2.151364 40 H 2.155750 3.873558 8.676211 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721619 4.830638 7.109790 4.414803 5.398655 43 H 7.612519 8.387923 2.218439 8.951155 9.636122 44 H 5.844305 4.979470 7.978425 6.428710 5.631609 45 H 9.289292 9.603521 2.749890 10.658830 10.943138 46 H 7.369386 6.657680 2.675478 8.636587 8.025445 47 H 11.288150 11.233562 4.665551 12.659241 12.613420 48 H 9.790291 8.865469 4.638583 11.031537 10.203241 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116594 8.889544 0.000000 24 C 7.804305 2.546449 9.844817 0.000000 25 C 2.096058 7.722289 5.704813 7.931752 0.000000 26 C 8.866441 3.040589 11.151278 1.406465 9.065473 27 C 7.928725 3.785776 9.802042 1.406135 7.695596 28 C 9.885563 4.426587 12.256477 2.431518 9.867164 29 C 9.051150 4.970839 11.038164 2.431243 8.620528 30 C 9.976752 5.237713 12.213621 2.813532 9.671271 31 C 11.193328 6.646524 13.486262 4.245917 10.733939 32 H 4.986681 4.229907 4.847642 5.704626 6.082913 33 H 3.212807 3.871119 6.152574 4.633058 3.882065 34 H 2.658149 4.642354 5.125875 6.040114 4.151326 35 H 6.441963 4.883770 5.769504 4.927686 6.570755 36 H 6.205533 5.795621 4.359813 6.424046 6.645258 37 H 7.051433 4.633137 5.967354 5.385286 7.643519 38 H 3.709966 5.718067 5.167904 5.629194 3.182080 39 H 4.733812 7.337596 3.378697 7.476985 4.359052 40 H 5.075423 8.535153 2.164661 10.006485 6.379548 41 H 5.829385 9.484965 2.145790 9.896381 5.632467 42 H 1.080850 6.991690 5.196263 8.194218 3.154959 43 H 7.673279 1.079819 9.861365 2.953570 8.536803 44 H 3.140449 8.543301 6.307219 8.497087 1.081039 45 H 9.046889 2.744148 11.396699 2.166607 9.473558 46 H 7.308821 4.047835 8.896046 2.148702 6.968542 47 H 10.748553 5.087279 13.247581 3.414328 10.789997 48 H 9.353608 5.911641 11.188432 3.414062 8.691007 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417274 33 H 5.733632 4.909791 6.823683 6.145397 7.008900 34 H 7.083201 6.476369 8.293748 7.780475 8.610062 35 H 6.262566 4.725533 7.206755 5.914069 7.064966 36 H 7.717626 6.398432 8.780444 7.641860 8.755378 37 H 6.541046 5.591896 7.645932 6.848158 7.787935 38 H 6.965586 5.254143 7.809373 6.323624 7.537070 39 H 8.870154 7.072741 9.756059 8.149010 9.442414 40 H 11.179349 10.263178 12.416467 11.595526 12.615826 41 H 11.280763 9.549392 12.217301 10.632502 11.929671 42 H 9.188332 8.482231 10.289086 9.661920 10.512508 43 H 2.932050 4.329677 4.271318 5.333233 5.317430 44 H 9.627889 8.110067 10.315987 8.910192 9.992697 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969285 2.632001 1.779506 0.000000 35 H 8.310310 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559517 1.776004 37 H 9.102764 2.483430 4.864426 4.903144 1.774367 38 H 8.700174 4.050710 2.602132 3.472969 3.491863 39 H 10.592179 4.314122 4.552820 4.598601 3.559429 40 H 13.975277 4.506076 6.160860 4.660339 6.484496 41 H 13.077551 5.801479 6.627302 6.136240 5.586590 42 H 11.776151 4.948300 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722178 5.433225 5.936488 44 H 10.955822 7.016600 4.777117 5.203772 7.172627 45 H 4.590950 6.867874 5.948268 7.113275 6.724873 46 H 4.608234 5.582587 4.415877 5.965836 3.871683 47 H 2.679506 8.980835 7.715760 9.136430 8.224868 48 H 2.681522 8.061399 6.627419 8.296559 6.131069 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003038 4.830393 0.000000 39 H 3.164186 4.713443 2.454634 0.000000 40 H 4.993427 6.183438 6.090260 4.956631 0.000000 41 H 4.535133 6.302392 4.815642 2.503486 4.302640 42 H 6.467758 7.226499 4.536982 5.388226 4.703643 43 H 6.827654 5.588286 6.718536 8.400804 9.375082 44 H 7.335239 8.394378 3.709959 4.758055 7.205008 45 H 8.026163 6.748388 7.500507 9.376266 11.218924 46 H 5.569749 4.982404 4.337231 6.054036 9.507596 47 H 9.765329 8.558192 8.841834 10.813935 13.319400 48 H 7.888266 7.263598 6.398471 8.119455 11.935402 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666845 0.000000 44 H 5.920345 4.170250 9.359240 0.000000 45 H 11.718159 9.246011 2.271323 10.118268 0.000000 46 H 8.531357 7.927016 4.798475 7.359564 4.300288 47 H 13.268177 11.104813 4.721838 11.245027 2.456555 48 H 10.575611 10.055105 6.354239 8.860032 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694283 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563244095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3542. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3410 3229. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3542. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1478 494. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000191 -0.000000628 -0.000000544 2 9 0.000000331 -0.000000858 -0.000000060 3 9 0.000000031 -0.000000102 -0.000000114 4 8 0.000000023 0.000000535 0.000000166 5 7 -0.000000171 -0.000000328 0.000000633 6 7 -0.000000073 0.000000110 -0.000000333 7 7 -0.000000148 -0.000000155 0.000001038 8 7 -0.000000364 -0.000000417 0.000001340 9 7 -0.000000186 0.000001179 0.000000143 10 6 -0.000000079 -0.000000103 -0.000000065 11 6 0.000000095 -0.000000099 -0.000000426 12 6 -0.000000098 -0.000000467 0.000000288 13 6 0.000000005 -0.000000087 0.000000133 14 6 0.000000113 0.000000261 -0.000000764 15 6 0.000000232 -0.000000343 -0.000000528 16 6 0.000000074 -0.000000363 -0.000000553 17 6 -0.000000031 0.000000277 0.000000138 18 6 0.000000028 -0.000000143 -0.000000356 19 6 0.000000052 -0.000000494 -0.000000179 20 6 -0.000000048 0.000000304 0.000000035 21 6 -0.000000066 -0.000000749 0.000001036 22 6 0.000000210 -0.000000708 -0.000000462 23 6 0.000000054 -0.000000076 -0.000000074 24 6 0.000000059 0.000000149 -0.000000257 25 6 -0.000000337 -0.000000151 0.000001438 26 6 0.000000163 -0.000000021 -0.000000285 27 6 -0.000000058 0.000000593 -0.000000179 28 6 0.000000057 0.000000272 -0.000000271 29 6 -0.000000039 0.000000869 -0.000000040 30 6 -0.000000045 0.000000663 0.000000002 31 6 -0.000000032 0.000001003 -0.000000018 32 1 0.000000140 -0.000000463 -0.000000576 33 1 -0.000000081 -0.000000407 0.000000370 34 1 0.000000005 -0.000000764 0.000000247 35 1 0.000000099 0.000000529 -0.000000650 36 1 0.000000178 0.000000303 -0.000000806 37 1 0.000000245 0.000000170 -0.000001105 38 1 -0.000000074 0.000000343 0.000000408 39 1 -0.000000141 0.000000578 0.000000136 40 1 0.000000135 -0.000000786 -0.000000249 41 1 -0.000000070 0.000000612 0.000000066 42 1 -0.000000141 -0.000001010 0.000000923 43 1 0.000000205 -0.000000823 -0.000000532 44 1 -0.000000393 0.000000148 0.000001601 45 1 0.000000126 -0.000000368 -0.000000443 46 1 -0.000000065 0.000000700 -0.000000085 47 1 0.000000031 0.000000123 -0.000000270 48 1 -0.000000142 0.000001194 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001601 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000063 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= -1.82D-11 DEPred=-3.76D-12 R= 4.84D+00 Trust test= 4.84D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-4.53087204D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 -0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 -0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 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 0.000107 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.266073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751894 -1.801144 2.573670 2 9 0 -3.571805 -1.088429 1.762075 3 9 0 -7.055755 -1.114358 -1.388145 4 8 0 -0.881491 0.248942 -1.298831 5 7 0 -2.097698 2.061159 0.693427 6 7 0 1.545450 -1.031311 0.247033 7 7 0 -1.780925 2.763221 -0.430098 8 7 0 -3.429274 3.811261 0.714020 9 7 0 8.644192 1.043173 -1.642078 10 6 0 -1.567084 -0.226784 -0.158141 11 6 0 -0.895875 -1.588488 0.252276 12 6 0 -1.417775 0.807717 0.993749 13 6 0 -3.056455 -0.467853 -0.479199 14 6 0 -0.813846 -2.555117 -0.943450 15 6 0 0.473756 -1.417737 0.869466 16 6 0 -3.985247 -0.883651 0.479318 17 6 0 -3.549057 -0.283562 -1.777166 18 6 0 2.657255 -1.002420 1.071297 19 6 0 -5.327663 -1.107731 0.209041 20 6 0 -4.888878 -0.495673 -2.100925 21 6 0 -3.082340 2.703244 1.354394 22 6 0 2.414601 -1.387439 2.368538 23 6 0 -5.757329 -0.904319 -1.097019 24 6 0 3.950185 -0.573005 0.507602 25 6 0 -2.610174 3.797925 -0.369609 26 6 0 5.138495 -0.616830 1.258698 27 6 0 4.007937 -0.103715 -0.816651 28 6 0 6.344643 -0.202543 0.711591 29 6 0 5.210076 0.312427 -1.373788 30 6 0 6.390329 0.267279 -0.612926 31 6 0 7.633470 0.695269 -1.181392 32 1 0 -1.542249 -2.027665 1.017401 33 1 0 -0.355616 1.018413 1.134290 34 1 0 -1.835898 0.425659 1.924256 35 1 0 -0.157222 -2.147937 -1.712953 36 1 0 -1.803880 -2.721145 -1.375104 37 1 0 -0.415028 -3.519413 -0.617066 38 1 0 -1.049490 1.210158 -1.366282 39 1 0 -2.849503 0.027229 -2.543518 40 1 0 -6.008119 -1.427821 0.988361 41 1 0 -5.258937 -0.349818 -3.109120 42 1 0 -3.501925 2.336903 2.280666 43 1 0 3.102667 -1.446908 3.198621 44 1 0 -2.616105 4.564908 -1.131416 45 1 0 5.127384 -0.983391 2.279599 46 1 0 3.094383 -0.069959 -1.398039 47 1 0 7.254723 -0.241964 1.300119 48 1 0 5.242800 0.674057 -2.395810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456570 0.000000 3 F 8.782199 4.697070 0.000000 4 O 4.676223 4.288998 6.323614 0.000000 5 N 5.154888 3.637982 6.244932 2.955060 0.000000 6 N 2.575969 5.337127 8.755651 3.149411 4.799497 7 N 6.022559 4.779967 6.616442 2.808073 1.362183 8 N 7.241516 5.012555 6.467780 4.820050 2.199176 9 N 9.388878 12.859338 15.849535 9.564897 11.039886 10 C 3.913957 2.906642 5.694401 1.413340 2.498280 11 C 2.854686 3.112901 6.392174 2.404640 3.867676 12 C 3.742962 2.970781 6.415185 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432296 2.947909 14 C 3.923028 4.132479 6.421446 2.827299 5.063364 15 C 1.768805 4.155931 7.866536 3.052217 4.329675 16 C 5.260095 1.363208 3.601203 3.752051 3.504367 17 C 6.303254 3.629678 3.624705 2.761934 3.702430 18 C 2.554503 6.267835 10.020176 4.439159 5.669028 19 C 6.559977 2.344211 2.353157 4.886992 4.550733 20 C 7.441397 4.124174 2.363510 4.154150 4.704942 21 C 6.039659 3.844810 6.154967 4.231659 1.348581 22 C 1.725638 6.024472 10.191903 5.195341 5.921121 23 C 7.526502 3.603448 1.347137 5.014433 5.039113 24 C 4.000754 7.643279 11.181129 5.223399 6.599261 25 C 7.163516 5.417128 6.703068 4.055500 2.099770 26 C 4.730119 8.737570 12.488116 6.597784 7.736514 27 C 4.997735 8.066721 11.124445 4.925787 6.651752 28 C 6.107512 10.011206 13.594519 7.514163 8.740583 29 C 6.318623 9.429606 12.348543 6.092359 7.793267 30 C 6.798876 10.330667 13.539093 7.304119 8.773321 31 C 8.227312 11.721936 14.801717 8.527459 10.003811 32 H 2.781434 2.357075 6.084368 3.314283 4.139078 33 H 3.353847 3.895738 7.470158 2.605515 2.077626 34 H 3.475205 2.309143 6.371072 3.366068 2.063575 35 H 4.395667 4.985755 6.983089 2.537931 5.222318 36 H 4.792828 3.953886 5.492187 3.110954 5.218772 37 H 3.807224 4.640608 7.104795 3.857836 5.974242 38 H 5.275997 4.629493 6.440425 0.978115 2.462792 39 H 6.519096 4.506057 4.508953 2.339118 3.896138 40 H 6.953441 2.578652 2.616024 5.858762 5.248939 41 H 8.398245 5.207735 2.602850 4.774693 5.501418 42 H 5.941739 3.465072 6.164502 4.902965 2.137105 43 H 2.458085 6.836721 11.150899 6.243116 6.754727 44 H 8.099240 6.422295 7.213214 4.654511 3.141266 45 H 4.460954 8.715202 12.723929 7.101435 7.999190 46 H 4.925315 7.447259 10.203732 3.989876 5.989457 47 H 6.807331 10.869389 14.586898 8.555320 9.650919 48 H 7.140770 9.904122 12.468692 6.236267 8.083957 6 7 8 9 10 6 N 0.000000 7 N 5.091340 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635343 12.608810 0.000000 10 C 3.240262 3.009953 4.531470 10.396395 0.000000 11 C 2.504106 4.492919 5.982358 10.076066 1.572642 12 C 3.566554 2.446061 3.625694 10.404143 1.555421 13 C 4.692806 3.474080 4.457980 11.854983 1.542536 14 C 3.050494 5.429871 7.079438 10.143483 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537542 4.357264 4.733539 12.950509 2.585602 17 C 5.532677 3.771442 4.794574 12.265961 2.559821 18 C 1.384325 6.010962 7.768205 6.884059 4.467456 19 C 6.873643 5.288868 5.296732 14.257130 3.879799 20 C 6.870254 4.803273 5.348275 13.628007 3.857593 21 C 6.048933 2.209455 1.325951 12.216638 3.628887 22 C 2.320137 6.531675 7.994673 7.797481 4.856444 23 C 7.426520 5.450452 5.562050 14.542821 4.347263 24 C 2.461847 6.697410 8.586083 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656269 4.163056 26 C 3.755693 7.883853 9.659779 4.843554 6.864719 27 C 2.838256 6.471451 8.542957 4.846807 5.615127 28 C 4.892332 8.724910 10.565987 3.518451 7.959425 29 C 4.226366 7.468000 9.551919 3.521239 6.906406 30 C 5.089078 8.545907 10.523554 2.596356 7.985697 31 C 6.487331 9.668076 11.648446 1.163970 9.303087 32 H 3.334677 5.010470 6.143774 10.966606 2.150741 33 H 2.933026 2.742840 4.174207 9.418353 2.165306 34 H 4.045906 3.318163 3.932661 11.087486 2.198709 35 H 2.826215 5.329316 7.218627 9.362323 2.845344 36 H 4.087161 5.565234 7.048310 11.108716 2.785482 37 H 3.283412 6.432117 8.037180 10.194965 3.518417 38 H 3.789549 1.955362 4.093503 9.699042 1.947386 39 H 5.312560 3.618572 5.026588 11.573667 2.720137 40 H 7.600210 6.119316 5.845827 15.090236 4.741281 41 H 7.617603 5.381890 5.939583 14.049542 4.727916 42 H 6.399729 3.239110 2.152532 12.829257 4.032850 43 H 3.362963 7.398801 8.745733 7.767970 5.879042 44 H 7.108890 2.106050 2.152872 11.809220 5.000801 45 H 4.118722 8.312899 9.932579 5.643975 7.164561 46 H 2.455534 5.721227 7.879262 5.665598 4.826097 47 H 5.858997 9.678208 11.442025 3.498388 8.941534 48 H 4.854204 7.586919 9.732316 3.503402 7.224487 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927610 3.098629 0.000000 15 C 1.511943 2.923351 3.896610 2.497643 0.000000 16 C 3.176879 3.117255 1.397962 3.856923 4.507790 17 C 3.586202 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457997 4.424017 2.457947 4.878289 5.847113 20 C 4.761919 4.829533 2.447150 4.710302 6.199296 21 C 4.941078 2.548306 3.663139 6.170617 5.464747 22 C 3.934240 4.625566 6.236001 4.770284 2.452552 23 C 5.091406 5.112153 2.804804 5.214092 6.554166 24 C 4.957893 5.563967 7.076570 5.360067 3.595841 25 C 5.686740 3.495985 4.290459 6.627008 6.184583 26 C 6.194403 6.714478 8.378526 6.636021 4.748973 27 C 5.233979 5.791944 7.081816 5.410641 4.130385 28 C 7.386265 7.832966 9.479927 7.714773 5.997410 29 C 6.598500 7.055420 8.351327 6.685479 5.518911 30 C 7.568435 7.989991 9.476288 7.744372 6.327921 31 C 8.945428 9.309614 10.775919 9.054213 7.741596 32 H 1.093659 2.838211 2.639251 2.157247 2.111439 33 H 2.804597 1.091937 3.479493 4.158978 2.587048 34 H 2.781358 1.089330 2.839846 4.260676 3.137705 35 H 2.172721 4.201324 3.570768 1.090451 2.756849 36 H 2.180768 4.267716 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038337 1.093366 2.723373 38 H 3.236627 2.422260 2.762345 3.796263 3.771562 39 H 3.774078 3.895031 2.132920 3.656860 4.977995 40 H 5.167462 5.105773 3.433306 5.655366 6.482973 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129772 2.887603 3.960045 6.446128 5.647553 43 H 4.968837 5.511732 7.240145 5.807233 3.512405 44 H 6.537436 4.479822 5.093915 7.346987 7.024443 45 H 6.384030 6.906561 8.651703 6.939494 4.881944 46 H 4.577295 5.181750 6.231805 4.653698 3.718301 47 H 8.327266 8.741162 10.466011 8.688272 6.895608 48 H 7.057961 7.474640 8.593893 7.015688 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866499 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800896 4.352644 6.837765 4.569118 5.043400 22 C 6.691861 7.346471 1.374756 8.042656 8.608842 23 C 2.371822 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844908 1.474387 9.298039 9.216259 25 C 4.952642 4.418287 7.270855 5.637823 5.159936 26 C 9.160857 9.208752 2.518006 10.530110 10.575914 27 C 8.135037 7.619915 2.489249 9.445291 8.997573 28 C 10.354925 10.202244 3.790253 11.718133 11.583961 29 C 9.456139 8.788648 3.771493 10.750169 10.157295 30 C 10.496199 10.022489 4.287725 11.826986 11.402489 31 C 11.842530 11.241084 5.720094 13.159600 12.612418 32 H 2.750734 3.857302 4.323177 3.978578 4.823990 33 H 4.149827 4.513290 3.628377 5.486149 5.771442 34 H 2.902041 4.139860 4.791176 4.181587 5.135331 35 H 4.588926 3.870990 4.121351 5.613336 5.026835 36 H 3.402002 3.024749 5.370346 4.186844 3.872564 37 H 4.571189 4.651742 4.315640 5.534677 5.600016 38 H 4.050796 2.940725 4.957544 5.114393 4.265028 39 H 3.355168 1.083172 6.667191 3.873757 2.151364 40 H 2.155750 3.873558 8.676205 1.082967 3.415447 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721616 4.830638 7.109792 4.414800 5.398654 43 H 7.612515 8.387924 2.218439 8.951150 9.636121 44 H 5.844297 4.979463 7.978433 6.428701 5.631601 45 H 9.289295 9.603527 2.749890 10.658831 10.943142 46 H 7.369377 6.657677 2.675478 8.636581 8.025443 47 H 11.288153 11.233569 4.665551 12.659243 12.613426 48 H 9.790284 8.865468 4.638583 11.031532 10.203242 21 22 23 24 25 21 C 0.000000 22 C 6.926654 0.000000 23 C 5.116591 8.889541 0.000000 24 C 7.804311 2.546449 9.844817 0.000000 25 C 2.096058 7.722294 5.704806 7.931762 0.000000 26 C 8.866464 3.040589 11.151280 1.406466 9.065502 27 C 7.928713 3.785775 9.802041 1.406135 7.695587 28 C 9.885585 4.426587 12.256479 2.431518 9.867193 29 C 9.051141 4.970838 11.038163 2.431243 8.620521 30 C 9.976759 5.237712 12.213623 2.813532 9.671284 31 C 11.193336 6.646523 13.486264 4.245917 10.733952 32 H 4.986676 4.229908 4.847637 5.704626 6.082907 33 H 3.212807 3.871123 6.152573 4.633063 3.882066 34 H 2.658149 4.642354 5.125873 6.040115 4.151326 35 H 6.441963 4.883769 5.769503 4.927684 6.570756 36 H 6.205530 5.795620 4.359810 6.424045 6.645254 37 H 7.051431 4.633136 5.967350 5.385284 7.643517 38 H 3.709968 5.718070 5.167908 5.629197 3.182080 39 H 4.733813 7.337600 3.378697 7.476990 4.359049 40 H 5.075417 8.535147 2.164661 10.006481 6.379540 41 H 5.829384 9.484966 2.145790 9.896384 5.632463 42 H 1.080850 6.991690 5.196261 8.194222 3.154959 43 H 7.673281 1.079819 9.861362 2.953570 8.536808 44 H 3.140449 8.543308 6.307211 8.497099 1.081039 45 H 9.046925 2.744149 11.396701 2.166607 9.473600 46 H 7.308793 4.047834 8.896043 2.148702 6.968513 47 H 10.748584 5.087279 13.247584 3.414328 10.790037 48 H 9.353587 5.911640 11.188431 3.414062 8.690987 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153852 8.101089 7.535762 8.417275 33 H 5.733651 4.909780 6.823699 6.145388 7.008904 34 H 7.083213 6.476359 8.293759 7.780467 8.610063 35 H 6.262557 4.725543 7.206748 5.914078 7.064966 36 H 7.717618 6.398440 8.780437 7.641868 8.755378 37 H 6.541032 5.591909 7.645921 6.848169 7.787935 38 H 6.965599 5.254134 7.809384 6.323618 7.537073 39 H 8.870162 7.072744 9.756067 8.149014 9.442420 40 H 11.179347 10.263172 12.416466 11.595521 12.615823 41 H 11.280768 9.549395 12.217307 10.632506 11.929676 42 H 9.188353 8.482219 10.289105 9.661910 10.512512 43 H 2.932052 4.329676 4.271319 5.333231 5.317428 44 H 9.627921 8.110059 10.316020 8.910188 9.992712 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271139 0.000000 34 H 9.969286 2.631998 1.779506 0.000000 35 H 8.310311 3.063919 4.262854 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559515 1.776004 37 H 9.102765 2.483430 4.864427 4.903141 1.774367 38 H 8.700177 4.050711 2.602132 3.472970 3.491866 39 H 10.592185 4.314122 4.552823 4.598603 3.559433 40 H 13.975274 4.506068 6.160856 4.660334 6.484493 41 H 13.077557 5.801475 6.627303 6.136240 5.586592 42 H 11.776156 4.948295 3.598869 2.560377 6.873851 43 H 6.655946 5.164324 4.722181 5.433225 5.936487 44 H 10.955838 7.016594 4.777118 5.203771 7.172627 45 H 4.590951 6.867871 5.948297 7.113296 6.724857 46 H 4.608234 5.582590 4.415850 5.965815 3.871705 47 H 2.679506 8.980833 7.715783 9.136446 8.224856 48 H 2.681522 8.061402 6.627401 8.296544 6.131084 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830395 0.000000 39 H 3.164186 4.713444 2.454640 0.000000 40 H 4.993423 6.183431 6.090261 4.956631 0.000000 41 H 4.535131 6.302390 4.815647 2.503486 4.302640 42 H 6.467755 7.226495 4.536985 5.388229 4.703638 43 H 6.827653 5.588285 6.718538 8.400808 9.375075 44 H 7.335233 8.394376 3.709958 4.758050 7.204999 45 H 8.026149 6.748363 7.500525 9.376275 11.218923 46 H 5.569766 4.982430 4.337210 6.054035 9.507588 47 H 9.765318 8.558174 8.841849 10.813944 13.319400 48 H 7.888279 7.263618 6.398457 8.119457 11.935396 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531269 7.666845 0.000000 44 H 5.920338 4.170250 9.359247 0.000000 45 H 11.718164 9.246044 2.271327 10.118313 0.000000 46 H 8.531358 7.926988 4.798473 7.359535 4.300287 47 H 13.268184 11.104842 4.721839 11.245071 2.456556 48 H 10.575614 10.055084 6.354236 8.860012 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567669960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3180. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3252 506. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3180. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1350 330. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000192 -0.000000957 -0.000000641 2 9 -0.000000062 -0.000000848 -0.000000358 3 9 -0.000000013 -0.000000090 -0.000000141 4 8 -0.000000151 0.000000180 0.000000081 5 7 -0.000000183 -0.000000299 0.000000879 6 7 0.000000233 -0.000000052 -0.000000335 7 7 -0.000000290 0.000000116 0.000000911 8 7 -0.000000226 -0.000000569 0.000001425 9 7 -0.000000107 0.000001218 0.000000088 10 6 0.000000073 -0.000000072 0.000000112 11 6 0.000000135 -0.000000178 -0.000000477 12 6 0.000000007 -0.000000395 0.000000374 13 6 0.000000025 -0.000000062 -0.000000216 14 6 0.000000214 0.000000197 -0.000000802 15 6 0.000000058 -0.000000138 -0.000000342 16 6 0.000000094 -0.000000550 0.000000267 17 6 -0.000000017 0.000000341 -0.000000029 18 6 0.000000210 -0.000000136 -0.000000404 19 6 0.000000126 -0.000000480 -0.000000079 20 6 -0.000000012 0.000000320 -0.000000040 21 6 -0.000000233 -0.000000739 0.000001015 22 6 0.000000120 -0.000000464 -0.000000529 23 6 0.000000019 -0.000000088 -0.000000132 24 6 0.000000049 0.000000127 -0.000000299 25 6 -0.000000262 -0.000000044 0.000001286 26 6 -0.000000010 -0.000000005 -0.000000359 27 6 0.000000005 0.000000550 -0.000000087 28 6 -0.000000033 0.000000214 -0.000000144 29 6 -0.000000131 0.000000822 0.000000011 30 6 -0.000000068 0.000000726 -0.000000170 31 6 -0.000000086 0.000000963 0.000000042 32 1 0.000000226 -0.000000434 -0.000000600 33 1 -0.000000026 -0.000000390 0.000000381 34 1 0.000000024 -0.000000780 0.000000191 35 1 0.000000113 0.000000568 -0.000000676 36 1 0.000000143 0.000000312 -0.000000800 37 1 0.000000238 0.000000171 -0.000001106 38 1 -0.000000215 0.000000384 0.000000528 39 1 -0.000000034 0.000000637 0.000000111 40 1 0.000000134 -0.000000789 -0.000000251 41 1 -0.000000083 0.000000608 0.000000074 42 1 -0.000000101 -0.000000980 0.000000862 43 1 0.000000209 -0.000000789 -0.000000541 44 1 -0.000000393 0.000000198 0.000001588 45 1 0.000000143 -0.000000334 -0.000000437 46 1 -0.000000018 0.000000688 -0.000000078 47 1 0.000000086 0.000000144 -0.000000249 48 1 -0.000000123 0.000001177 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001588 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000060 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 3.14D-11 DEPred=-6.27D-12 R=-5.01D+00 Trust test=-5.01D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-4.22341596D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01176 D103 0.00400 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.009826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801161 2.573663 2 9 0 -3.571810 -1.088434 1.762076 3 9 0 -7.055758 -1.114347 -1.388146 4 8 0 -0.881495 0.248940 -1.298832 5 7 0 -2.097693 2.061157 0.693431 6 7 0 1.545450 -1.031314 0.247030 7 7 0 -1.780918 2.763222 -0.430091 8 7 0 -3.429264 3.811263 0.714029 9 7 0 8.644190 1.043179 -1.642078 10 6 0 -1.567086 -0.226787 -0.158141 11 6 0 -0.895876 -1.588493 0.252271 12 6 0 -1.417773 0.807712 0.993750 13 6 0 -3.056457 -0.467854 -0.479198 14 6 0 -0.813846 -2.555117 -0.943458 15 6 0 0.473756 -1.417743 0.869462 16 6 0 -3.985250 -0.883652 0.479318 17 6 0 -3.549059 -0.283558 -1.777164 18 6 0 2.657254 -1.002423 1.071294 19 6 0 -5.327666 -1.107729 0.209041 20 6 0 -4.888880 -0.495666 -2.100924 21 6 0 -3.082334 2.703242 1.354401 22 6 0 2.414601 -1.387449 2.368534 23 6 0 -5.757332 -0.904312 -1.097019 24 6 0 3.950184 -0.573004 0.507602 25 6 0 -2.610165 3.797928 -0.369599 26 6 0 5.138488 -0.616795 1.258709 27 6 0 4.007942 -0.103747 -0.816663 28 6 0 6.344635 -0.202507 0.711603 29 6 0 5.210080 0.312397 -1.373799 30 6 0 6.390327 0.267282 -0.612926 31 6 0 7.633468 0.695273 -1.181392 32 1 0 -1.542248 -2.027672 1.017396 33 1 0 -0.355613 1.018406 1.134291 34 1 0 -1.835896 0.425654 1.924257 35 1 0 -0.157223 -2.147934 -1.712960 36 1 0 -1.803881 -2.721143 -1.375112 37 1 0 -0.415028 -3.519415 -0.617078 38 1 0 -1.049492 1.210157 -1.366280 39 1 0 -2.849504 0.027234 -2.543515 40 1 0 -6.008123 -1.427819 0.988359 41 1 0 -5.258939 -0.349807 -3.109118 42 1 0 -3.501920 2.336901 2.280672 43 1 0 3.102667 -1.446922 3.198616 44 1 0 -2.616093 4.564914 -1.131403 45 1 0 5.127372 -0.983327 2.279620 46 1 0 3.094392 -0.070016 -1.398059 47 1 0 7.254710 -0.241900 1.300140 48 1 0 5.242809 0.674002 -2.395830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456576 0.000000 3 F 8.782202 4.697069 0.000000 4 O 4.676226 4.289000 6.323611 0.000000 5 N 5.154893 3.637987 6.244933 2.955060 0.000000 6 N 2.575968 5.337132 8.755654 3.149413 4.799494 7 N 6.022563 4.779974 6.616445 2.808075 1.362184 8 N 7.241521 5.012560 6.467784 4.820050 2.199176 9 N 9.388879 12.859342 15.849535 9.564899 11.039879 10 C 3.913958 2.906645 5.694401 1.413339 2.498281 11 C 2.854686 3.112907 6.392177 2.404639 3.867678 12 C 3.742966 2.970786 6.415187 2.419867 1.457261 13 C 5.059764 2.382020 4.151933 2.432294 2.947912 14 C 3.923026 4.132486 6.421451 2.827297 5.063365 15 C 1.768805 4.155937 7.866538 3.052218 4.329675 16 C 5.260099 1.363208 3.601203 3.752050 3.504371 17 C 6.303254 3.629678 3.624705 2.761930 3.702431 18 C 2.554503 6.267840 10.020178 4.439161 5.669024 19 C 6.559980 2.344210 2.353157 4.886990 4.550736 20 C 7.441399 4.124174 2.363510 4.154146 4.704943 21 C 6.039665 3.844814 6.154969 4.231658 1.348581 22 C 1.725638 6.024476 10.191905 5.195343 5.921119 23 C 7.526505 3.603447 1.347137 5.014430 5.039114 24 C 4.000754 7.643282 11.181130 5.223401 6.599255 25 C 7.163521 5.417134 6.703073 4.055501 2.099770 26 C 4.730119 8.737569 12.488115 6.597780 7.736490 27 C 4.997736 8.066731 11.124449 4.925796 6.651765 28 C 6.107512 10.011205 13.594518 7.514160 8.740561 29 C 6.318623 9.429615 12.348546 6.092367 7.793277 30 C 6.798876 10.330671 13.539094 7.304122 8.773315 31 C 8.227313 11.721940 14.801717 8.527461 10.003804 32 H 2.781432 2.357082 6.084372 3.314283 4.139082 33 H 3.353852 3.895743 7.470159 2.605517 2.077626 34 H 3.475211 2.309148 6.371074 3.366068 2.063575 35 H 4.395666 4.985761 6.983093 2.537928 5.222317 36 H 4.792826 3.953892 5.492192 3.110950 5.218773 37 H 3.807221 4.640615 7.104801 3.857833 5.974243 38 H 5.276000 4.629494 6.440421 0.978115 2.462790 39 H 6.519095 4.506057 4.508953 2.339113 3.896137 40 H 6.953446 2.578651 2.616024 5.858761 5.248943 41 H 8.398247 5.207735 2.602850 4.774689 5.501418 42 H 5.941745 3.465075 6.164503 4.902964 2.137105 43 H 2.458085 6.836725 11.150901 6.243119 6.754726 44 H 8.099244 6.422302 7.213220 4.654513 3.141266 45 H 4.460954 8.715197 12.723927 7.101428 7.999153 46 H 4.925315 7.447273 10.203738 3.989894 5.989489 47 H 6.807331 10.869385 14.586896 8.555314 9.650887 48 H 7.140770 9.904134 12.468696 6.236279 8.083979 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958191 2.263724 0.000000 9 N 7.633109 10.635334 12.608799 0.000000 10 C 3.240263 3.009956 4.531472 10.396395 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566552 2.446062 3.625694 10.404140 1.555421 13 C 4.692808 3.474084 4.457984 11.854984 1.542537 14 C 3.050495 5.429872 7.079440 10.143483 2.570061 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537545 4.357269 4.733544 12.950511 2.585603 17 C 5.532678 3.771445 4.794576 12.265961 2.559820 18 C 1.384325 6.010958 7.768199 6.884059 4.467456 19 C 6.873646 5.288872 5.296737 14.257131 3.879800 20 C 6.870256 4.803276 5.348278 13.628007 3.857593 21 C 6.048930 2.209455 1.325951 12.216630 3.628888 22 C 2.320136 6.531673 7.994670 7.797482 4.856444 23 C 7.426522 5.450456 5.562054 14.542821 4.347263 24 C 2.461847 6.697403 8.586074 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656258 4.163059 26 C 3.755694 7.883827 9.659749 4.843555 6.864713 27 C 2.838255 6.471464 8.542971 4.846807 5.615133 28 C 4.892333 8.724885 10.565957 3.518451 7.959420 29 C 4.226365 7.468011 9.551930 3.521239 6.906412 30 C 5.089077 8.545899 10.523544 2.596356 7.985696 31 C 6.487330 9.668067 11.648436 1.163970 9.303087 32 H 3.334677 5.010474 6.143779 10.966605 2.150742 33 H 2.933023 2.742839 4.174207 9.418348 2.165306 34 H 4.045905 3.318163 3.932661 11.087482 2.198709 35 H 2.826216 5.329315 7.218626 9.362323 2.845344 36 H 4.087161 5.565236 7.048313 11.108716 2.785481 37 H 3.283414 6.432118 8.037183 10.194965 3.518417 38 H 3.789549 1.955363 4.093502 9.699042 1.947386 39 H 5.312559 3.618572 5.026589 11.573665 2.720135 40 H 7.600214 6.119321 5.845832 15.090238 4.741282 41 H 7.617604 5.381892 5.939585 14.049541 4.727915 42 H 6.399727 3.239110 2.152531 12.829250 4.032850 43 H 3.362963 7.398800 8.745731 7.767972 5.879042 44 H 7.108887 2.106050 2.152872 11.809207 5.000805 45 H 4.118724 8.312860 9.932532 5.643975 7.164551 46 H 2.455531 5.721263 7.879298 5.665598 4.826111 47 H 5.858998 9.678173 11.441983 3.498389 8.941526 48 H 4.854202 7.586944 9.732343 3.503402 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098631 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176882 3.117257 1.397962 3.856927 4.507793 17 C 3.586202 3.662133 1.400478 3.651908 4.947125 18 C 3.693103 4.459646 5.944433 4.303327 2.231790 19 C 4.458000 4.424020 2.457947 4.878295 5.847116 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663141 6.170619 5.464747 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091409 5.112154 2.804804 5.214096 6.554168 24 C 4.957893 5.563962 7.076571 5.360068 3.595841 25 C 5.686743 3.495986 4.290465 6.627010 6.184583 26 C 6.194405 6.714460 8.378522 6.636031 4.748973 27 C 5.233977 5.791954 7.081821 5.410632 4.130384 28 C 7.386267 7.832951 9.479923 7.714781 5.997410 29 C 6.598499 7.055428 8.351332 6.685471 5.518910 30 C 7.568436 7.989987 9.476288 7.744372 6.327921 31 C 8.945428 9.309610 10.775920 9.054213 7.741596 32 H 1.093659 2.838214 2.639253 2.157247 2.111438 33 H 2.804597 1.091937 3.479494 4.158977 2.587047 34 H 2.781360 1.089329 2.839846 4.260678 3.137706 35 H 2.172721 4.201323 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236625 2.422258 2.762343 3.796261 3.771562 39 H 3.774077 3.895029 2.132919 3.656859 4.977994 40 H 5.167467 5.105776 3.433306 5.655372 6.482977 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129774 2.887603 3.960046 6.446130 5.647554 43 H 4.968836 5.511732 7.240145 5.807233 3.512404 44 H 6.537439 4.479823 5.093922 7.346990 7.024444 45 H 6.384033 6.906533 8.651696 6.939512 4.881946 46 H 4.577292 5.181775 6.231816 4.653678 3.718300 47 H 8.327268 8.741139 10.466005 8.688285 6.895609 48 H 7.057958 7.474656 8.593901 7.015673 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866499 0.000000 19 C 1.387567 2.790647 8.032031 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800900 4.352644 6.837761 4.569121 5.043400 22 C 6.691863 7.346470 1.374756 8.042658 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844908 1.474387 9.298041 9.216260 25 C 4.952648 4.418291 7.270849 5.637828 5.159940 26 C 9.160854 9.208748 2.518006 10.530109 10.575912 27 C 8.135044 7.619919 2.489249 9.445297 8.997576 28 C 10.354923 10.202240 3.790253 11.718131 11.583959 29 C 9.456145 8.788651 3.771493 10.750174 10.157297 30 C 10.496201 10.022488 4.287725 11.826988 11.402488 31 C 11.842532 11.241084 5.720094 13.159602 12.612418 32 H 2.750739 3.857303 4.323177 3.978583 4.823993 33 H 4.149829 4.513289 3.628372 5.486151 5.771442 34 H 2.902043 4.139859 4.791173 4.181590 5.135331 35 H 4.588930 3.870991 4.121353 5.613341 5.026837 36 H 3.402007 3.024750 5.370347 4.186849 3.872566 37 H 4.571194 4.651743 4.315642 5.534683 5.600019 38 H 4.050795 2.940722 4.957544 5.114391 4.265025 39 H 3.355168 1.083173 6.667190 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721618 4.830638 7.109789 4.414802 5.398654 43 H 7.612517 8.387924 2.218439 8.951152 9.636122 44 H 5.844304 4.979469 7.978427 6.428708 5.631607 45 H 9.289289 9.603522 2.749891 10.658827 10.943139 46 H 7.369388 6.657684 2.675478 8.636590 8.025449 47 H 11.288148 11.233564 4.665551 12.659239 12.613422 48 H 9.790293 8.865473 4.638583 11.031539 10.203246 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116593 8.889542 0.000000 24 C 7.804304 2.546449 9.844818 0.000000 25 C 2.096058 7.722291 5.704811 7.931753 0.000000 26 C 8.866437 3.040588 11.151278 1.406466 9.065472 27 C 7.928727 3.785777 9.802045 1.406135 7.695601 28 C 9.885560 4.426587 12.256478 2.431518 9.867164 29 C 9.051152 4.970839 11.038167 2.431243 8.620533 30 C 9.976752 5.237713 12.213623 2.813532 9.671273 31 C 11.193328 6.646524 13.486264 4.245917 10.733941 32 H 4.986681 4.229907 4.847641 5.704626 6.082912 33 H 3.212807 3.871121 6.152574 4.633057 3.882066 34 H 2.658148 4.642353 5.125874 6.040112 4.151326 35 H 6.441963 4.883770 5.769506 4.927686 6.570755 36 H 6.205533 5.795620 4.359815 6.424047 6.645257 37 H 7.051433 4.633137 5.967355 5.385287 7.643519 38 H 3.709966 5.718070 5.167904 5.629197 3.182080 39 H 4.733812 7.337598 3.378697 7.476988 4.359052 40 H 5.075421 8.535150 2.164662 10.006484 6.379546 41 H 5.829384 9.484966 2.145790 9.896384 5.632466 42 H 1.080850 6.991689 5.196262 8.194216 3.154959 43 H 7.673280 1.079819 9.861364 2.953570 8.536807 44 H 3.140449 8.543305 6.307217 8.497090 1.081040 45 H 9.046883 2.744148 11.396698 2.166607 9.473555 46 H 7.308826 4.047835 8.896049 2.148702 6.968550 47 H 10.748548 5.087279 13.247581 3.414328 10.789995 48 H 9.353612 5.911641 11.188436 3.414062 8.691014 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417274 33 H 5.733629 4.909792 6.823680 6.145397 7.008898 34 H 7.083197 6.476368 8.293744 7.780474 8.610059 35 H 6.262568 4.725532 7.206757 5.914069 7.064967 36 H 7.717628 6.398431 8.780445 7.641860 8.755379 37 H 6.541049 5.591895 7.645934 6.848157 7.787936 38 H 6.965587 5.254147 7.809374 6.323628 7.537072 39 H 8.870157 7.072746 9.756062 8.149015 9.442418 40 H 11.179346 10.263178 12.416465 11.595526 12.615825 41 H 11.280766 9.549397 12.217304 10.632507 11.929676 42 H 9.188327 8.482232 10.289082 9.661921 10.512506 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627890 8.110074 10.315988 8.910199 9.992700 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324194 3.271141 0.000000 34 H 9.969283 2.632002 1.779506 0.000000 35 H 8.310311 3.063919 4.262852 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559517 1.776004 37 H 9.102765 2.483430 4.864426 4.903144 1.774367 38 H 8.700177 4.050710 2.602132 3.472968 3.491863 39 H 10.592183 4.314121 4.552820 4.598601 3.559431 40 H 13.975276 4.506074 6.160859 4.660338 6.484498 41 H 13.077556 5.801477 6.627302 6.136239 5.586593 42 H 11.776149 4.948300 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722180 5.433225 5.936487 44 H 10.955826 7.016599 4.777118 5.203772 7.172627 45 H 4.590951 6.867874 5.948263 7.113269 6.724875 46 H 4.608234 5.582586 4.415880 5.965837 3.871680 47 H 2.679506 8.980835 7.715756 9.136425 8.224870 48 H 2.681522 8.061399 6.627420 8.296559 6.131067 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003036 4.830393 0.000000 39 H 3.164185 4.713443 2.454635 0.000000 40 H 4.993429 6.183438 6.090260 4.956631 0.000000 41 H 4.535134 6.302392 4.815643 2.503486 4.302640 42 H 6.467758 7.226499 4.536982 5.388227 4.703641 43 H 6.827653 5.588285 6.718539 8.400806 9.375078 44 H 7.335237 8.394378 3.709959 4.758054 7.205006 45 H 8.026166 6.748392 7.500507 9.376268 11.218920 46 H 5.569747 4.982400 4.337237 6.054042 9.507597 47 H 9.765331 8.558195 8.841834 10.813938 13.319397 48 H 7.888265 7.263596 6.398476 8.119461 11.935404 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666844 0.000000 44 H 5.920343 4.170250 9.359244 0.000000 45 H 11.718161 9.246004 2.271322 10.118266 0.000000 46 H 8.531362 7.927020 4.798476 7.359573 4.300288 47 H 13.268180 11.104807 4.721838 11.245026 2.456555 48 H 10.575617 10.055107 6.354239 8.860040 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694285 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563168841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 44. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 44. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1351 330. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000218 -0.000000600 -0.000000497 2 9 0.000000258 -0.000000832 -0.000000236 3 9 0.000000103 -0.000000086 -0.000000103 4 8 0.000000055 0.000000485 0.000000146 5 7 -0.000000113 -0.000000510 0.000000682 6 7 0.000000100 0.000000174 -0.000000394 7 7 -0.000000151 -0.000000018 0.000000941 8 7 -0.000000277 -0.000000519 0.000001367 9 7 -0.000000113 0.000001203 0.000000107 10 6 0.000000000 -0.000000057 -0.000000109 11 6 0.000000110 -0.000000164 -0.000000470 12 6 -0.000000057 -0.000000496 0.000000349 13 6 -0.000000015 -0.000000105 0.000000170 14 6 0.000000115 0.000000270 -0.000000772 15 6 0.000000116 -0.000000397 -0.000000465 16 6 0.000000040 -0.000000457 -0.000000203 17 6 -0.000000109 0.000000289 -0.000000021 18 6 0.000000054 -0.000000139 -0.000000322 19 6 0.000000074 -0.000000465 -0.000000276 20 6 -0.000000052 0.000000296 0.000000064 21 6 -0.000000247 -0.000000494 0.000001022 22 6 0.000000207 -0.000000701 -0.000000537 23 6 0.000000011 -0.000000091 -0.000000056 24 6 0.000000028 0.000000147 -0.000000264 25 6 -0.000000353 -0.000000136 0.000001431 26 6 0.000000087 -0.000000033 -0.000000311 27 6 -0.000000024 0.000000584 -0.000000104 28 6 0.000000085 0.000000283 -0.000000266 29 6 -0.000000058 0.000000864 -0.000000055 30 6 -0.000000025 0.000000673 -0.000000027 31 6 -0.000000165 0.000000959 0.000000052 32 1 0.000000104 -0.000000465 -0.000000541 33 1 -0.000000043 -0.000000410 0.000000362 34 1 -0.000000011 -0.000000788 0.000000279 35 1 0.000000111 0.000000541 -0.000000664 36 1 0.000000157 0.000000307 -0.000000807 37 1 0.000000253 0.000000168 -0.000001091 38 1 -0.000000089 0.000000394 0.000000398 39 1 -0.000000116 0.000000593 0.000000132 40 1 0.000000136 -0.000000780 -0.000000263 41 1 -0.000000063 0.000000609 0.000000083 42 1 -0.000000121 -0.000001055 0.000000916 43 1 0.000000178 -0.000000822 -0.000000543 44 1 -0.000000388 0.000000126 0.000001619 45 1 0.000000140 -0.000000358 -0.000000460 46 1 -0.000000052 0.000000699 -0.000000089 47 1 0.000000030 0.000000128 -0.000000279 48 1 -0.000000131 0.000001187 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001619 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000049 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -1.82D-11 DEPred=-7.01D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.30490840D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87029 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87041 0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 -0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 -0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25020 0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 -0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 -0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 -0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D4 3.13391 0.00000 0.00000 -0.00000 -0.00000 3.13391 D5 -2.78352 0.00000 0.00000 -0.00000 -0.00000 -2.78352 D6 -0.70596 0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 0.00000 0.00000 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-0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 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=-4.975325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801145 2.573668 2 9 0 -3.571805 -1.088432 1.762075 3 9 0 -7.055756 -1.114355 -1.388145 4 8 0 -0.881491 0.248943 -1.298832 5 7 0 -2.097697 2.061158 0.693428 6 7 0 1.545450 -1.031311 0.247032 7 7 0 -1.780922 2.763222 -0.430096 8 7 0 -3.429272 3.811261 0.714023 9 7 0 8.644192 1.043173 -1.642078 10 6 0 -1.567085 -0.226784 -0.158141 11 6 0 -0.895875 -1.588489 0.252274 12 6 0 -1.417775 0.807715 0.993749 13 6 0 -3.056456 -0.467853 -0.479200 14 6 0 -0.813846 -2.555117 -0.943453 15 6 0 0.473756 -1.417738 0.869465 16 6 0 -3.985247 -0.883652 0.479318 17 6 0 -3.549058 -0.283561 -1.777166 18 6 0 2.657254 -1.002420 1.071296 19 6 0 -5.327663 -1.107731 0.209041 20 6 0 -4.888879 -0.495672 -2.100924 21 6 0 -3.082339 2.703243 1.354396 22 6 0 2.414601 -1.387440 2.368537 23 6 0 -5.757330 -0.904317 -1.097019 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610171 3.797926 -0.369606 26 6 0 5.138493 -0.616821 1.258701 27 6 0 4.007939 -0.103723 -0.816654 28 6 0 6.344641 -0.202534 0.711594 29 6 0 5.210077 0.312419 -1.373791 30 6 0 6.390328 0.267279 -0.612926 31 6 0 7.633470 0.695269 -1.181393 32 1 0 -1.542249 -2.027666 1.017399 33 1 0 -0.355615 1.018411 1.134290 34 1 0 -1.835898 0.425656 1.924256 35 1 0 -0.157222 -2.147937 -1.712955 36 1 0 -1.803880 -2.721144 -1.375107 37 1 0 -0.415028 -3.519414 -0.617070 38 1 0 -1.049490 1.210159 -1.366282 39 1 0 -2.849504 0.027230 -2.543518 40 1 0 -6.008119 -1.427822 0.988360 41 1 0 -5.258938 -0.349815 -3.109119 42 1 0 -3.501925 2.336901 2.280667 43 1 0 3.102666 -1.446909 3.198620 44 1 0 -2.616101 4.564910 -1.131411 45 1 0 5.127381 -0.983375 2.279604 46 1 0 3.094385 -0.069974 -1.398044 47 1 0 7.254720 -0.241948 1.300124 48 1 0 5.242803 0.674042 -2.395815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456570 0.000000 3 F 8.782199 4.697070 0.000000 4 O 4.676223 4.288999 6.323614 0.000000 5 N 5.154887 3.637983 6.244932 2.955060 0.000000 6 N 2.575969 5.337127 8.755652 3.149411 4.799496 7 N 6.022557 4.779969 6.616444 2.808074 1.362184 8 N 7.241514 5.012556 6.467781 4.820050 2.199176 9 N 9.388878 12.859338 15.849535 9.564897 11.039885 10 C 3.913956 2.906643 5.694401 1.413340 2.498280 11 C 2.854686 3.112902 6.392175 2.404640 3.867676 12 C 3.742961 2.970782 6.415185 2.419867 1.457260 13 C 5.059762 2.382019 4.151933 2.432296 2.947910 14 C 3.923029 4.132480 6.421447 2.827299 5.063364 15 C 1.768805 4.155931 7.866536 3.052217 4.329674 16 C 5.260095 1.363208 3.601203 3.752051 3.504368 17 C 6.303254 3.629678 3.624705 2.761934 3.702431 18 C 2.554503 6.267835 10.020177 4.439159 5.669026 19 C 6.559976 2.344211 2.353157 4.886992 4.550733 20 C 7.441397 4.124174 2.363510 4.154150 4.704942 21 C 6.039658 3.844811 6.154967 4.231659 1.348581 22 C 1.725638 6.024472 10.191903 5.195341 5.921119 23 C 7.526502 3.603448 1.347137 5.014433 5.039113 24 C 4.000754 7.643278 11.181129 5.223399 6.599259 25 C 7.163515 5.417130 6.703070 4.055500 2.099770 26 C 4.730119 8.737569 12.488116 6.597782 7.736508 27 C 4.997735 8.066723 11.124447 4.925789 6.651755 28 C 6.107512 10.011205 13.594519 7.514162 8.740578 29 C 6.318623 9.429608 12.348544 6.092360 7.793269 30 C 6.798876 10.330668 13.539093 7.304120 8.773320 31 C 8.227312 11.721936 14.801717 8.527459 10.003810 32 H 2.781434 2.357075 6.084368 3.314283 4.139078 33 H 3.353845 3.895739 7.470158 2.605516 2.077627 34 H 3.475204 2.309143 6.371071 3.366069 2.063576 35 H 4.395668 4.985756 6.983091 2.537931 5.222318 36 H 4.792828 3.953886 5.492188 3.110954 5.218772 37 H 3.807225 4.640609 7.104796 3.857836 5.974242 38 H 5.275996 4.629493 6.440425 0.978115 2.462792 39 H 6.519096 4.506057 4.508953 2.339118 3.896138 40 H 6.953441 2.578652 2.616024 5.858763 5.248940 41 H 8.398245 5.207735 2.602850 4.774693 5.501418 42 H 5.941738 3.465072 6.164500 4.902964 2.137105 43 H 2.458085 6.836720 11.150899 6.243116 6.754725 44 H 8.099238 6.422297 7.213217 4.654511 3.141266 45 H 4.460954 8.715200 12.723928 7.101433 7.999180 46 H 4.925315 7.447262 10.203734 3.989880 5.989465 47 H 6.807331 10.869387 14.586898 8.555319 9.650911 48 H 7.140770 9.904125 12.468693 6.236270 8.083963 6 7 8 9 10 6 N 0.000000 7 N 5.091339 0.000000 8 N 6.958193 2.263725 0.000000 9 N 7.633109 10.635341 12.608808 0.000000 10 C 3.240263 3.009954 4.531471 10.396395 0.000000 11 C 2.504106 4.492919 5.982359 10.076066 1.572642 12 C 3.566554 2.446061 3.625694 10.404143 1.555421 13 C 4.692807 3.474081 4.457981 11.854984 1.542537 14 C 3.050495 5.429871 7.079439 10.143483 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537542 4.357266 4.733541 12.950510 2.585602 17 C 5.532678 3.771444 4.794574 12.265962 2.559821 18 C 1.384325 6.010960 7.768202 6.884059 4.467456 19 C 6.873643 5.288870 5.296733 14.257130 3.879799 20 C 6.870255 4.803275 5.348276 13.628008 3.857593 21 C 6.048932 2.209455 1.325951 12.216637 3.628887 22 C 2.320137 6.531673 7.994671 7.797482 4.856443 23 C 7.426520 5.450454 5.562051 14.542821 4.347263 24 C 2.461847 6.697408 8.586080 5.409885 5.568065 25 C 6.400857 1.327376 1.358438 11.656266 4.163057 26 C 3.755693 7.883846 9.659771 4.843554 6.864717 27 C 2.838256 6.471454 8.542961 4.846807 5.615128 28 C 4.892332 8.724903 10.565980 3.518451 7.959424 29 C 4.226366 7.468003 9.551922 3.521239 6.906408 30 C 5.089077 8.545905 10.523552 2.596356 7.985696 31 C 6.487330 9.668074 11.648444 1.163970 9.303087 32 H 3.334678 5.010470 6.143775 10.966606 2.150741 33 H 2.933025 2.742840 4.174207 9.418352 2.165306 34 H 4.045906 3.318163 3.932662 11.087486 2.198709 35 H 2.826216 5.329316 7.218627 9.362323 2.845344 36 H 4.087161 5.565235 7.048311 11.108716 2.785482 37 H 3.283413 6.432117 8.037181 10.194964 3.518417 38 H 3.789549 1.955362 4.093503 9.699041 1.947386 39 H 5.312561 3.618573 5.026588 11.573667 2.720137 40 H 7.600211 6.119318 5.845828 15.090236 4.741281 41 H 7.617604 5.381892 5.939583 14.049543 4.727916 42 H 6.399728 3.239110 2.152532 12.829256 4.032850 43 H 3.362963 7.398798 8.745730 7.767971 5.879041 44 H 7.108889 2.106050 2.152872 11.809217 5.000802 45 H 4.118722 8.312888 9.932567 5.643975 7.164558 46 H 2.455533 5.721236 7.879271 5.665598 4.826101 47 H 5.858998 9.678199 11.442014 3.498388 8.941532 48 H 4.854203 7.586926 9.732323 3.503402 7.224489 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927610 3.098629 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176879 3.117255 1.397962 3.856924 4.507790 17 C 3.586202 3.662134 1.400478 3.651908 4.947125 18 C 3.693102 4.459648 5.944433 4.303326 2.231790 19 C 4.457997 4.424017 2.457947 4.878290 5.847113 20 C 4.761919 4.829533 2.447150 4.710303 6.199297 21 C 4.941079 2.548306 3.663139 6.170617 5.464746 22 C 3.934240 4.625564 6.236000 4.770284 2.452552 23 C 5.091407 5.112153 2.804804 5.214093 6.554166 24 C 4.957893 5.563966 7.076570 5.360067 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184582 26 C 6.194404 6.714473 8.378525 6.636024 4.748973 27 C 5.233978 5.791947 7.081817 5.410639 4.130384 28 C 7.386266 7.832963 9.479926 7.714775 5.997410 29 C 6.598500 7.055422 8.351328 6.685477 5.518911 30 C 7.568435 7.989991 9.476288 7.744372 6.327921 31 C 8.945428 9.309614 10.775919 9.054212 7.741596 32 H 1.093659 2.838211 2.639251 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781358 1.089330 2.839845 4.260676 3.137705 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236627 2.422259 2.762345 3.796263 3.771562 39 H 3.774078 3.895031 2.132920 3.656861 4.977996 40 H 5.167463 5.105773 3.433306 5.655367 6.482974 41 H 5.645316 5.738288 3.432396 5.414085 7.059276 42 H 5.129772 2.887603 3.960045 6.446128 5.647552 43 H 4.968837 5.511730 7.240145 5.807234 3.512404 44 H 6.537437 4.479822 5.093917 7.346988 7.024443 45 H 6.384030 6.906554 8.651702 6.939499 4.881945 46 H 4.577294 5.181756 6.231808 4.653693 3.718301 47 H 8.327266 8.741156 10.466010 8.688276 6.895608 48 H 7.057960 7.474644 8.593895 7.015684 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866499 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800897 4.352643 6.837763 4.569118 5.043400 22 C 6.691861 7.346471 1.374756 8.042655 8.608842 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844909 1.474387 9.298039 9.216260 25 C 4.952644 4.418289 7.270852 5.637825 5.159938 26 C 9.160855 9.208751 2.518006 10.530109 10.575914 27 C 8.135038 7.619917 2.489249 9.445292 8.997574 28 C 10.354924 10.202243 3.790253 11.718132 11.583961 29 C 9.456140 8.788649 3.771493 10.750170 10.157296 30 C 10.496199 10.022489 4.287725 11.826986 11.402489 31 C 11.842531 11.241085 5.720094 13.159600 12.612419 32 H 2.750735 3.857302 4.323177 3.978578 4.823991 33 H 4.149827 4.513290 3.628375 5.486149 5.771442 34 H 2.902040 4.139859 4.791175 4.181587 5.135331 35 H 4.588927 3.870991 4.121352 5.613337 5.026836 36 H 3.402003 3.024749 5.370347 4.186845 3.872565 37 H 4.571189 4.651743 4.315641 5.534678 5.600017 38 H 4.050796 2.940726 4.957544 5.114394 4.265029 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676205 1.082967 3.415448 41 H 3.845016 2.168451 8.975961 3.404313 1.083824 42 H 3.721616 4.830637 7.109791 4.414799 5.398653 43 H 7.612515 8.387924 2.218439 8.951150 9.636121 44 H 5.844299 4.979466 7.978430 6.428704 5.631604 45 H 9.289293 9.603526 2.749890 10.658829 10.943142 46 H 7.369379 6.657679 2.675478 8.636583 8.025445 47 H 11.288151 11.233569 4.665551 12.659242 12.613425 48 H 9.790286 8.865470 4.638583 11.031534 10.203243 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116591 8.889541 0.000000 24 C 7.804309 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704808 7.931759 0.000000 26 C 8.866457 3.040589 11.151279 1.406465 9.065494 27 C 7.928717 3.785776 9.802042 1.406135 7.695590 28 C 9.885579 4.426587 12.256479 2.431518 9.867185 29 C 9.051144 4.970838 11.038164 2.431243 8.620524 30 C 9.976758 5.237712 12.213623 2.813532 9.671281 31 C 11.193334 6.646523 13.486264 4.245917 10.733949 32 H 4.986676 4.229908 4.847637 5.704626 6.082908 33 H 3.212807 3.871121 6.152573 4.633061 3.882066 34 H 2.658149 4.642353 5.125872 6.040115 4.151326 35 H 6.441963 4.883770 5.769504 4.927685 6.570756 36 H 6.205531 5.795620 4.359812 6.424046 6.645255 37 H 7.051431 4.633136 5.967351 5.385285 7.643518 38 H 3.709968 5.718069 5.167908 5.629197 3.182080 39 H 4.733813 7.337600 3.378697 7.476990 4.359051 40 H 5.075418 8.535146 2.164661 10.006481 6.379543 41 H 5.829384 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991689 5.196260 8.194220 3.154959 43 H 7.673279 1.079819 9.861362 2.953570 8.536806 44 H 3.140449 8.543305 6.307214 8.497096 1.081039 45 H 9.046914 2.744149 11.396700 2.166607 9.473588 46 H 7.308801 4.047834 8.896045 2.148702 6.968522 47 H 10.748576 5.087279 13.247583 3.414328 10.790026 48 H 9.353594 5.911640 11.188432 3.414062 8.690994 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733645 4.909783 6.823694 6.145391 7.008903 34 H 7.083209 6.476361 8.293756 7.780469 8.610062 35 H 6.262560 4.725540 7.206750 5.914075 7.064966 36 H 7.717621 6.398438 8.780439 7.641866 8.755378 37 H 6.541036 5.591905 7.645924 6.848166 7.787935 38 H 6.965595 5.254137 7.809381 6.323620 7.537072 39 H 8.870161 7.072745 9.756067 8.149015 9.442421 40 H 11.179346 10.263173 12.416465 11.595522 12.615823 41 H 11.280768 9.549396 12.217307 10.632507 11.929677 42 H 9.188347 8.482223 10.289100 9.661914 10.512511 43 H 2.932051 4.329676 4.271319 5.333232 5.317429 44 H 9.627912 8.110062 10.316011 8.910190 9.992709 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271139 0.000000 34 H 9.969286 2.631998 1.779506 0.000000 35 H 8.310310 3.063919 4.262854 4.761370 0.000000 36 H 10.038575 2.504685 4.730626 4.559515 1.776004 37 H 9.102764 2.483430 4.864426 4.903141 1.774367 38 H 8.700177 4.050711 2.602132 3.472970 3.491866 39 H 10.592186 4.314122 4.552823 4.598603 3.559433 40 H 13.975274 4.506069 6.160856 4.660334 6.484494 41 H 13.077558 5.801476 6.627303 6.136239 5.586593 42 H 11.776155 4.948295 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722179 5.433224 5.936488 44 H 10.955835 7.016595 4.777118 5.203772 7.172627 45 H 4.590951 6.867872 5.948288 7.113290 6.724862 46 H 4.608234 5.582589 4.415858 5.965821 3.871699 47 H 2.679506 8.980834 7.715776 9.136442 8.224860 48 H 2.681522 8.061401 6.627407 8.296549 6.131080 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830395 0.000000 39 H 3.164187 4.713445 2.454640 0.000000 40 H 4.993424 6.183432 6.090262 4.956631 0.000000 41 H 4.535133 6.302391 4.815647 2.503486 4.302640 42 H 6.467756 7.226496 4.536984 5.388227 4.703637 43 H 6.827654 5.588285 6.718537 8.400808 9.375075 44 H 7.335235 8.394377 3.709958 4.758052 7.205002 45 H 8.026153 6.748370 7.500520 9.376274 11.218921 46 H 5.569761 4.982423 4.337216 6.054038 9.507590 47 H 9.765322 8.558179 8.841845 10.813944 13.319399 48 H 7.888275 7.263612 6.398461 8.119459 11.935398 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666843 0.000000 44 H 5.920341 4.170250 9.359243 0.000000 45 H 11.718164 9.246034 2.271326 10.118300 0.000000 46 H 8.531360 7.926996 4.798473 7.359544 4.300287 47 H 13.268184 11.104834 4.721839 11.245059 2.456556 48 H 10.575616 10.055091 6.354237 8.860019 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567182337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1279 584. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3025 301. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 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 0.000000181 -0.000000986 -0.000000669 2 9 0.000000007 -0.000000862 -0.000000220 3 9 -0.000000021 -0.000000095 -0.000000133 4 8 -0.000000197 0.000000238 0.000000160 5 7 -0.000000154 -0.000000306 0.000000840 6 7 -0.000000022 -0.000000119 -0.000000279 7 7 -0.000000347 0.000000022 0.000001090 8 7 -0.000000303 -0.000000449 0.000001401 9 7 -0.000000122 0.000001210 0.000000102 10 6 0.000000009 -0.000000083 0.000000105 11 6 0.000000162 -0.000000148 -0.000000435 12 6 -0.000000009 -0.000000363 0.000000340 13 6 0.000000023 -0.000000061 -0.000000230 14 6 0.000000203 0.000000243 -0.000000772 15 6 0.000000167 -0.000000066 -0.000000475 16 6 0.000000141 -0.000000468 -0.000000087 17 6 0.000000045 0.000000318 0.000000144 18 6 0.000000124 -0.000000161 -0.000000507 19 6 0.000000094 -0.000000487 -0.000000099 20 6 -0.000000008 0.000000320 -0.000000018 21 6 -0.000000085 -0.000000868 0.000000981 22 6 0.000000149 -0.000000460 -0.000000416 23 6 0.000000041 -0.000000085 -0.000000113 24 6 0.000000082 0.000000133 -0.000000301 25 6 -0.000000239 -0.000000036 0.000001217 26 6 0.000000097 0.000000007 -0.000000341 27 6 -0.000000004 0.000000576 -0.000000150 28 6 0.000000008 0.000000274 -0.000000285 29 6 -0.000000010 0.000000834 0.000000046 30 6 -0.000000014 0.000000720 -0.000000132 31 6 -0.000000232 0.000000918 0.000000100 32 1 0.000000253 -0.000000439 -0.000000636 33 1 -0.000000092 -0.000000388 0.000000381 34 1 0.000000051 -0.000000740 0.000000164 35 1 0.000000096 0.000000540 -0.000000660 36 1 0.000000174 0.000000313 -0.000000795 37 1 0.000000239 0.000000172 -0.000001123 38 1 -0.000000184 0.000000318 0.000000510 39 1 -0.000000066 0.000000622 0.000000128 40 1 0.000000121 -0.000000792 -0.000000247 41 1 -0.000000084 0.000000608 0.000000069 42 1 -0.000000115 -0.000000988 0.000000887 43 1 0.000000240 -0.000000792 -0.000000489 44 1 -0.000000403 0.000000212 0.000001583 45 1 0.000000131 -0.000000341 -0.000000416 46 1 -0.000000029 0.000000679 -0.000000075 47 1 0.000000040 0.000000142 -0.000000255 48 1 -0.000000139 0.000001164 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001583 RMS 0.000000467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000053 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 2.64D-11 DEPred=-4.98D-12 R=-5.30D+00 Trust test=-5.30D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.93869425D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 -0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.256838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801164 2.573661 2 9 0 -3.571810 -1.088437 1.762075 3 9 0 -7.055758 -1.114344 -1.388147 4 8 0 -0.881495 0.248941 -1.298831 5 7 0 -2.097693 2.061156 0.693434 6 7 0 1.545450 -1.031314 0.247029 7 7 0 -1.780918 2.763222 -0.430088 8 7 0 -3.429263 3.811263 0.714034 9 7 0 8.644189 1.043178 -1.642078 10 6 0 -1.567086 -0.226787 -0.158140 11 6 0 -0.895876 -1.588493 0.252270 12 6 0 -1.417773 0.807711 0.993752 13 6 0 -3.056457 -0.467853 -0.479198 14 6 0 -0.813847 -2.555117 -0.943461 15 6 0 0.473756 -1.417744 0.869460 16 6 0 -3.985250 -0.883653 0.479317 17 6 0 -3.549059 -0.283556 -1.777164 18 6 0 2.657254 -1.002424 1.071293 19 6 0 -5.327666 -1.107729 0.209039 20 6 0 -4.888880 -0.495662 -2.100924 21 6 0 -3.082333 2.703241 1.354404 22 6 0 2.414601 -1.387451 2.368532 23 6 0 -5.757332 -0.904309 -1.097020 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610164 3.797929 -0.369595 26 6 0 5.138485 -0.616781 1.258713 27 6 0 4.007944 -0.103761 -0.816668 28 6 0 6.344632 -0.202493 0.711607 29 6 0 5.210083 0.312383 -1.373805 30 6 0 6.390327 0.267282 -0.612927 31 6 0 7.633468 0.695273 -1.181393 32 1 0 -1.542248 -2.027674 1.017394 33 1 0 -0.355613 1.018405 1.134293 34 1 0 -1.835896 0.425651 1.924258 35 1 0 -0.157224 -2.147933 -1.712962 36 1 0 -1.803882 -2.721142 -1.375115 37 1 0 -0.415029 -3.519414 -0.617082 38 1 0 -1.049491 1.210158 -1.366278 39 1 0 -2.849503 0.027237 -2.543514 40 1 0 -6.008123 -1.427820 0.988358 41 1 0 -5.258939 -0.349801 -3.109118 42 1 0 -3.501919 2.336898 2.280675 43 1 0 3.102667 -1.446927 3.198615 44 1 0 -2.616092 4.564915 -1.131398 45 1 0 5.127367 -0.983301 2.279629 46 1 0 3.094396 -0.070040 -1.398069 47 1 0 7.254705 -0.241875 1.300148 48 1 0 5.242814 0.673977 -2.395839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456577 0.000000 3 F 8.782203 4.697069 0.000000 4 O 4.676226 4.289000 6.323611 0.000000 5 N 5.154893 3.637987 6.244933 2.955060 0.000000 6 N 2.575968 5.337132 8.755654 3.149412 4.799494 7 N 6.022563 4.779974 6.616444 2.808075 1.362184 8 N 7.241521 5.012561 6.467784 4.820050 2.199176 9 N 9.388879 12.859342 15.849534 9.564898 11.039879 10 C 3.913958 2.906645 5.694401 1.413339 2.498281 11 C 2.854686 3.112907 6.392178 2.404639 3.867678 12 C 3.742967 2.970786 6.415186 2.419867 1.457261 13 C 5.059764 2.382020 4.151933 2.432294 2.947912 14 C 3.923026 4.132485 6.421451 2.827296 5.063365 15 C 1.768805 4.155937 7.866539 3.052218 4.329675 16 C 5.260099 1.363208 3.601203 3.752050 3.504371 17 C 6.303254 3.629678 3.624705 2.761930 3.702431 18 C 2.554503 6.267840 10.020178 4.439160 5.669023 19 C 6.559981 2.344210 2.353157 4.886990 4.550736 20 C 7.441399 4.124174 2.363510 4.154146 4.704942 21 C 6.039665 3.844815 6.154969 4.231659 1.348581 22 C 1.725638 6.024476 10.191905 5.195342 5.921119 23 C 7.526505 3.603447 1.347137 5.014430 5.039114 24 C 4.000754 7.643282 11.181130 5.223400 6.599254 25 C 7.163521 5.417135 6.703072 4.055501 2.099770 26 C 4.730119 8.737566 12.488114 6.597777 7.736482 27 C 4.997736 8.066733 11.124450 4.925799 6.651773 28 C 6.107512 10.011204 13.594517 7.514157 8.740554 29 C 6.318624 9.429617 12.348547 6.092369 7.793284 30 C 6.798877 10.330672 13.539094 7.304121 8.773314 31 C 8.227312 11.721940 14.801717 8.527461 10.003804 32 H 2.781432 2.357082 6.084373 3.314283 4.139082 33 H 3.353852 3.895743 7.470158 2.605517 2.077626 34 H 3.475211 2.309148 6.371073 3.366068 2.063575 35 H 4.395666 4.985761 6.983093 2.537928 5.222317 36 H 4.792826 3.953891 5.492192 3.110950 5.218773 37 H 3.807221 4.640615 7.104801 3.857833 5.974243 38 H 5.275999 4.629494 6.440422 0.978115 2.462790 39 H 6.519095 4.506057 4.508953 2.339113 3.896136 40 H 6.953446 2.578651 2.616024 5.858761 5.248943 41 H 8.398247 5.207735 2.602850 4.774688 5.501417 42 H 5.941745 3.465076 6.164503 4.902964 2.137105 43 H 2.458085 6.836725 11.150901 6.243119 6.754726 44 H 8.099244 6.422302 7.213219 4.654513 3.141266 45 H 4.460954 8.715193 12.723926 7.101423 7.999139 46 H 4.925316 7.447278 10.203740 3.989900 5.989505 47 H 6.807331 10.869382 14.586894 8.555310 9.650876 48 H 7.140771 9.904138 12.468697 6.236284 8.083991 6 7 8 9 10 6 N 0.000000 7 N 5.091337 0.000000 8 N 6.958190 2.263724 0.000000 9 N 7.633109 10.635334 12.608799 0.000000 10 C 3.240263 3.009956 4.531472 10.396394 0.000000 11 C 2.504106 4.492921 5.982361 10.076065 1.572642 12 C 3.566552 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474084 4.457984 11.854983 1.542537 14 C 3.050495 5.429871 7.079441 10.143482 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537544 4.357269 4.733545 12.950511 2.585603 17 C 5.532677 3.771444 4.794576 12.265960 2.559820 18 C 1.384325 6.010957 7.768198 6.884059 4.467456 19 C 6.873646 5.288872 5.296737 14.257131 3.879800 20 C 6.870255 4.803275 5.348278 13.628006 3.857593 21 C 6.048930 2.209455 1.325951 12.216630 3.628888 22 C 2.320136 6.531672 7.994669 7.797482 4.856443 23 C 7.426522 5.450455 5.562054 14.542820 4.347263 24 C 2.461847 6.697402 8.586073 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656257 4.163059 26 C 3.755695 7.883818 9.659738 4.843554 6.864710 27 C 2.838254 6.471473 8.542980 4.846807 5.615136 28 C 4.892333 8.724877 10.565948 3.518451 7.959417 29 C 4.226365 7.468018 9.551939 3.521238 6.906414 30 C 5.089077 8.545898 10.523544 2.596356 7.985696 31 C 6.487330 9.668067 11.648435 1.163970 9.303087 32 H 3.334677 5.010474 6.143780 10.966605 2.150742 33 H 2.933023 2.742839 4.174206 9.418348 2.165306 34 H 4.045905 3.318163 3.932661 11.087483 2.198709 35 H 2.826216 5.329314 7.218626 9.362323 2.845344 36 H 4.087161 5.565236 7.048313 11.108715 2.785481 37 H 3.283414 6.432118 8.037183 10.194964 3.518417 38 H 3.789548 1.955363 4.093502 9.699041 1.947386 39 H 5.312558 3.618572 5.026589 11.573664 2.720135 40 H 7.600214 6.119321 5.845833 15.090238 4.741282 41 H 7.617604 5.381891 5.939584 14.049540 4.727915 42 H 6.399727 3.239110 2.152531 12.829250 4.032851 43 H 3.362963 7.398800 8.745731 7.767972 5.879042 44 H 7.108886 2.106050 2.152872 11.809206 5.000805 45 H 4.118725 8.312845 9.932514 5.643974 7.164546 46 H 2.455530 5.721280 7.879316 5.665598 4.826117 47 H 5.858999 9.678161 11.441968 3.498388 8.941522 48 H 4.854201 7.586958 9.732358 3.503401 7.224500 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176882 3.117257 1.397962 3.856927 4.507793 17 C 3.586202 3.662133 1.400478 3.651909 4.947125 18 C 3.693103 4.459646 5.944433 4.303327 2.231791 19 C 4.458001 4.424019 2.457947 4.878294 5.847116 20 C 4.761920 4.829533 2.447150 4.710305 6.199297 21 C 4.941080 2.548306 3.663141 6.170619 5.464747 22 C 3.934239 4.625564 6.236001 4.770284 2.452552 23 C 5.091409 5.112154 2.804804 5.214096 6.554168 24 C 4.957893 5.563962 7.076570 5.360068 3.595841 25 C 5.686743 3.495986 4.290465 6.627010 6.184583 26 C 6.194406 6.714454 8.378519 6.636035 4.748974 27 C 5.233977 5.791961 7.081823 5.410628 4.130384 28 C 7.386267 7.832946 9.479921 7.714785 5.997411 29 C 6.598499 7.055434 8.351334 6.685467 5.518910 30 C 7.568436 7.989987 9.476288 7.744372 6.327921 31 C 8.945428 9.309611 10.775919 9.054212 7.741596 32 H 1.093659 2.838214 2.639253 2.157247 2.111438 33 H 2.804597 1.091937 3.479494 4.158977 2.587047 34 H 2.781360 1.089329 2.839846 4.260678 3.137706 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236625 2.422258 2.762344 3.796261 3.771562 39 H 3.774077 3.895028 2.132919 3.656859 4.977994 40 H 5.167467 5.105775 3.433306 5.655372 6.482978 41 H 5.645317 5.738287 3.432396 5.414086 7.059276 42 H 5.129775 2.887603 3.960047 6.446130 5.647554 43 H 4.968836 5.511732 7.240145 5.807233 3.512404 44 H 6.537439 4.479823 5.093922 7.346989 7.024443 45 H 6.384034 6.906523 8.651693 6.939520 4.881947 46 H 4.577291 5.181788 6.231820 4.653669 3.718299 47 H 8.327268 8.741131 10.466002 8.688291 6.895609 48 H 7.057958 7.474666 8.593904 7.015667 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669887 6.866498 0.000000 19 C 1.387567 2.790647 8.032031 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800900 4.352644 6.837760 4.569121 5.043400 22 C 6.691863 7.346470 1.374757 8.042658 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941562 7.844907 1.474387 9.298041 9.216259 25 C 4.952648 4.418291 7.270848 5.637829 5.159939 26 C 9.160852 9.208746 2.518006 10.530107 10.575910 27 C 8.135046 7.619920 2.489249 9.445298 8.997577 28 C 10.354921 10.202238 3.790253 11.718130 11.583957 29 C 9.456146 8.788652 3.771493 10.750175 10.157298 30 C 10.496201 10.022488 4.287725 11.826988 11.402488 31 C 11.842532 11.241083 5.720094 13.159601 12.612417 32 H 2.750739 3.857304 4.323177 3.978583 4.823993 33 H 4.149829 4.513289 3.628372 5.486151 5.771442 34 H 2.902043 4.139859 4.791173 4.181589 5.135331 35 H 4.588930 3.870991 4.121353 5.613340 5.026836 36 H 3.402007 3.024750 5.370347 4.186849 3.872567 37 H 4.571193 4.651744 4.315642 5.534683 5.600019 38 H 4.050795 2.940722 4.957543 5.114392 4.265025 39 H 3.355168 1.083172 6.667189 3.873757 2.151364 40 H 2.155750 3.873558 8.676209 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721619 4.830638 7.109788 4.414803 5.398655 43 H 7.612517 8.387924 2.218439 8.951153 9.636122 44 H 5.844304 4.979469 7.978426 6.428708 5.631606 45 H 9.289286 9.603519 2.749891 10.658824 10.943137 46 H 7.369392 6.657687 2.675478 8.636593 8.025451 47 H 11.288145 11.233561 4.665551 12.659237 12.613420 48 H 9.790296 8.865475 4.638583 11.031542 10.203247 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116593 8.889543 0.000000 24 C 7.804303 2.546450 9.844818 0.000000 25 C 2.096058 7.722290 5.704810 7.931752 0.000000 26 C 8.866428 3.040588 11.151277 1.406466 9.065462 27 C 7.928735 3.785777 9.802046 1.406135 7.695610 28 C 9.885552 4.426587 12.256476 2.431518 9.867154 29 C 9.051159 4.970839 11.038168 2.431243 8.620541 30 C 9.976751 5.237713 12.213623 2.813532 9.671272 31 C 11.193328 6.646524 13.486263 4.245917 10.733940 32 H 4.986681 4.229907 4.847641 5.704626 6.082912 33 H 3.212806 3.871120 6.152573 4.633056 3.882065 34 H 2.658148 4.642353 5.125874 6.040112 4.151326 35 H 6.441963 4.883770 5.769506 4.927687 6.570755 36 H 6.205533 5.795620 4.359815 6.424047 6.645257 37 H 7.051433 4.633137 5.967355 5.385288 7.643519 38 H 3.709966 5.718069 5.167905 5.629195 3.182080 39 H 4.733812 7.337598 3.378697 7.476987 4.359051 40 H 5.075421 8.535150 2.164662 10.006484 6.379546 41 H 5.829383 9.484966 2.145790 9.896384 5.632465 42 H 1.080850 6.991688 5.196262 8.194215 3.154959 43 H 7.673280 1.079819 9.861364 2.953571 8.536807 44 H 3.140449 8.543304 6.307217 8.497088 1.081040 45 H 9.046867 2.744147 11.396696 2.166607 9.473538 46 H 7.308843 4.047836 8.896052 2.148702 6.968569 47 H 10.748535 5.087278 13.247579 3.414328 10.789981 48 H 9.353625 5.911642 11.188437 3.414062 8.691030 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832353 6.153849 8.101090 7.535759 8.417274 33 H 5.733622 4.909800 6.823674 6.145404 7.008899 34 H 7.083191 6.476375 8.293740 7.780480 8.610060 35 H 6.262572 4.725527 7.206760 5.914065 7.064967 36 H 7.717632 6.398427 8.780448 7.641857 8.755379 37 H 6.541055 5.591888 7.645940 6.848152 7.787936 38 H 6.965582 5.254151 7.809369 6.323632 7.537071 39 H 8.870155 7.072747 9.756060 8.149016 9.442418 40 H 11.179345 10.263180 12.416464 11.595528 12.615825 41 H 11.280764 9.549397 12.217303 10.632507 11.929675 42 H 9.188319 8.482240 10.289074 9.661929 10.512506 43 H 2.932049 4.329679 4.271318 5.333235 5.317430 44 H 9.627879 8.110083 10.315978 8.910207 9.992699 45 H 1.084772 3.407896 2.133093 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324195 3.271141 0.000000 34 H 9.969283 2.632002 1.779506 0.000000 35 H 8.310310 3.063919 4.262852 4.761370 0.000000 36 H 10.038575 2.504685 4.730625 4.559517 1.776004 37 H 9.102765 2.483430 4.864426 4.903144 1.774367 38 H 8.700176 4.050710 2.602132 3.472969 3.491863 39 H 10.592182 4.314121 4.552820 4.598601 3.559431 40 H 13.975276 4.506075 6.160859 4.660338 6.484498 41 H 13.077555 5.801478 6.627302 6.136239 5.586593 42 H 11.776149 4.948301 3.598869 2.560377 6.873851 43 H 6.655948 5.164323 4.722180 5.433225 5.936487 44 H 10.955825 7.016599 4.777118 5.203772 7.172626 45 H 4.590950 6.867876 5.948251 7.113260 6.724883 46 H 4.608234 5.582585 4.415895 5.965849 3.871670 47 H 2.679506 8.980836 7.715747 9.136418 8.224875 48 H 2.681522 8.061398 6.627431 8.296568 6.131060 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003036 4.830393 0.000000 39 H 3.164185 4.713443 2.454635 0.000000 40 H 4.993429 6.183438 6.090260 4.956631 0.000000 41 H 4.535134 6.302393 4.815643 2.503486 4.302640 42 H 6.467759 7.226499 4.536982 5.388226 4.703642 43 H 6.827653 5.588285 6.718539 8.400806 9.375079 44 H 7.335237 8.394378 3.709959 4.758053 7.205006 45 H 8.026173 6.748404 7.500498 9.376266 11.218918 46 H 5.569739 4.982388 4.337248 6.054044 9.507600 47 H 9.765336 8.558204 8.841827 10.813935 13.319395 48 H 7.888259 7.263586 6.398483 8.119463 11.935406 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666845 0.000000 44 H 5.920342 4.170250 9.359244 0.000000 45 H 11.718159 9.245988 2.271319 10.118248 0.000000 46 H 8.531364 7.927035 4.798477 7.359592 4.300288 47 H 13.268178 11.104795 4.721837 11.245011 2.456555 48 H 10.575618 10.055120 6.354241 8.860057 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694284 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563535154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3407 684. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3318 2890. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000255 -0.000000552 -0.000000486 2 9 0.000000241 -0.000000833 -0.000000283 3 9 0.000000121 -0.000000084 -0.000000102 4 8 0.000000077 0.000000463 0.000000116 5 7 -0.000000122 -0.000000487 0.000000668 6 7 0.000000273 0.000000234 -0.000000478 7 7 -0.000000113 0.000000023 0.000000867 8 7 -0.000000242 -0.000000570 0.000001377 9 7 -0.000000098 0.000001208 0.000000098 10 6 0.000000025 -0.000000029 -0.000000125 11 6 0.000000094 -0.000000185 -0.000000515 12 6 -0.000000085 -0.000000510 0.000000351 13 6 0.000000023 -0.000000097 0.000000218 14 6 0.000000110 0.000000241 -0.000000776 15 6 0.000000022 -0.000000483 -0.000000332 16 6 -0.000000009 -0.000000489 -0.000000049 17 6 -0.000000145 0.000000301 -0.000000126 18 6 0.000000098 -0.000000142 -0.000000200 19 6 0.000000098 -0.000000468 -0.000000247 20 6 -0.000000057 0.000000300 0.000000038 21 6 -0.000000327 -0.000000433 0.000001053 22 6 0.000000186 -0.000000718 -0.000000595 23 6 -0.000000028 -0.000000099 -0.000000067 24 6 0.000000009 0.000000144 -0.000000241 25 6 -0.000000375 -0.000000152 0.000001466 26 6 0.000000055 -0.000000045 -0.000000289 27 6 -0.000000019 0.000000576 -0.000000094 28 6 0.000000067 0.000000255 -0.000000206 29 6 -0.000000101 0.000000866 -0.000000081 30 6 -0.000000035 0.000000679 -0.000000046 31 6 -0.000000098 0.000000983 0.000000024 32 1 0.000000088 -0.000000461 -0.000000530 33 1 0.000000011 -0.000000414 0.000000366 34 1 -0.000000016 -0.000000811 0.000000293 35 1 0.000000128 0.000000556 -0.000000678 36 1 0.000000138 0.000000304 -0.000000812 37 1 0.000000254 0.000000166 -0.000001083 38 1 -0.000000117 0.000000415 0.000000421 39 1 -0.000000099 0.000000602 0.000000112 40 1 0.000000144 -0.000000777 -0.000000269 41 1 -0.000000060 0.000000610 0.000000080 42 1 -0.000000113 -0.000001054 0.000000906 43 1 0.000000135 -0.000000819 -0.000000600 44 1 -0.000000381 0.000000120 0.000001619 45 1 0.000000141 -0.000000358 -0.000000481 46 1 -0.000000071 0.000000705 -0.000000100 47 1 0.000000048 0.000000123 -0.000000272 48 1 -0.000000130 0.000001196 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001619 RMS 0.000000470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000057 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -1.77D-11 DEPred=-8.26D-12 R= 2.15D+00 Trust test= 2.15D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-4.36814527D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 -0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01176 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 -0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.326182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801143 2.573668 2 9 0 -3.571804 -1.088432 1.762075 3 9 0 -7.055756 -1.114356 -1.388143 4 8 0 -0.881492 0.248944 -1.298833 5 7 0 -2.097698 2.061159 0.693428 6 7 0 1.545451 -1.031311 0.247031 7 7 0 -1.780923 2.763223 -0.430095 8 7 0 -3.429273 3.811261 0.714024 9 7 0 8.644193 1.043170 -1.642077 10 6 0 -1.567085 -0.226784 -0.158142 11 6 0 -0.895875 -1.588489 0.252273 12 6 0 -1.417775 0.807715 0.993749 13 6 0 -3.056456 -0.467853 -0.479200 14 6 0 -0.813845 -2.555116 -0.943455 15 6 0 0.473756 -1.417737 0.869464 16 6 0 -3.985247 -0.883652 0.479318 17 6 0 -3.549059 -0.283561 -1.777166 18 6 0 2.657254 -1.002419 1.071296 19 6 0 -5.327663 -1.107732 0.209042 20 6 0 -4.888880 -0.495672 -2.100924 21 6 0 -3.082340 2.703242 1.354397 22 6 0 2.414600 -1.387439 2.368537 23 6 0 -5.757330 -0.904318 -1.097018 24 6 0 3.950185 -0.573004 0.507602 25 6 0 -2.610173 3.797927 -0.369605 26 6 0 5.138493 -0.616819 1.258702 27 6 0 4.007940 -0.103726 -0.816655 28 6 0 6.344641 -0.202533 0.711596 29 6 0 5.210079 0.312416 -1.373791 30 6 0 6.390329 0.267278 -0.612926 31 6 0 7.633471 0.695267 -1.181392 32 1 0 -1.542249 -2.027666 1.017397 33 1 0 -0.355615 1.018411 1.134290 34 1 0 -1.835897 0.425656 1.924256 35 1 0 -0.157222 -2.147935 -1.712957 36 1 0 -1.803880 -2.721143 -1.375109 37 1 0 -0.415027 -3.519413 -0.617072 38 1 0 -1.049491 1.210160 -1.366282 39 1 0 -2.849505 0.027231 -2.543518 40 1 0 -6.008118 -1.427823 0.988361 41 1 0 -5.258940 -0.349815 -3.109118 42 1 0 -3.501925 2.336900 2.280668 43 1 0 3.102665 -1.446908 3.198621 44 1 0 -2.616103 4.564911 -1.131410 45 1 0 5.127380 -0.983371 2.279606 46 1 0 3.094387 -0.069977 -1.398046 47 1 0 7.254719 -0.241946 1.300126 48 1 0 5.242805 0.674037 -2.395816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456567 0.000000 3 F 8.782198 4.697070 0.000000 4 O 4.676223 4.288999 6.323614 0.000000 5 N 5.154885 3.637983 6.244932 2.955060 0.000000 6 N 2.575969 5.337127 8.755652 3.149413 4.799497 7 N 6.022556 4.779969 6.616444 2.808074 1.362184 8 N 7.241512 5.012556 6.467781 4.820050 2.199176 9 N 9.388878 12.859338 15.849536 9.564899 11.039887 10 C 3.913956 2.906643 5.694401 1.413340 2.498280 11 C 2.854686 3.112901 6.392175 2.404640 3.867676 12 C 3.742959 2.970782 6.415185 2.419867 1.457260 13 C 5.059761 2.382019 4.151933 2.432296 2.947910 14 C 3.923029 4.132480 6.421448 2.827300 5.063364 15 C 1.768805 4.155930 7.866536 3.052218 4.329674 16 C 5.260093 1.363208 3.601203 3.752051 3.504368 17 C 6.303253 3.629678 3.624705 2.761934 3.702431 18 C 2.554503 6.267834 10.020177 4.439161 5.669027 19 C 6.559975 2.344211 2.353157 4.886992 4.550733 20 C 7.441396 4.124174 2.363510 4.154150 4.704942 21 C 6.039656 3.844811 6.154967 4.231659 1.348581 22 C 1.725638 6.024470 10.191902 5.195341 5.921118 23 C 7.526501 3.603448 1.347137 5.014433 5.039113 24 C 4.000754 7.643278 11.181129 5.223400 6.599260 25 C 7.163513 5.417130 6.703071 4.055500 2.099770 26 C 4.730119 8.737567 12.488116 6.597784 7.736508 27 C 4.997735 8.066723 11.124448 4.925791 6.651758 28 C 6.107512 10.011204 13.594519 7.514163 8.740578 29 C 6.318623 9.429608 12.348546 6.092363 7.793272 30 C 6.798876 10.330667 13.539095 7.304121 8.773322 31 C 8.227312 11.721935 14.801718 8.527461 10.003812 32 H 2.781434 2.357075 6.084367 3.314283 4.139078 33 H 3.353844 3.895738 7.470158 2.605516 2.077627 34 H 3.475202 2.309143 6.371071 3.366068 2.063576 35 H 4.395669 4.985756 6.983091 2.537931 5.222318 36 H 4.792829 3.953887 5.492189 3.110954 5.218772 37 H 3.807226 4.640609 7.104796 3.857836 5.974242 38 H 5.275996 4.629493 6.440425 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339118 3.896139 40 H 6.953439 2.578652 2.616023 5.858763 5.248939 41 H 8.398245 5.207735 2.602850 4.774693 5.501418 42 H 5.941735 3.465072 6.164500 4.902964 2.137105 43 H 2.458085 6.836718 11.150897 6.243117 6.754724 44 H 8.099237 6.422297 7.213217 4.654511 3.141266 45 H 4.460954 8.715198 12.723928 7.101434 7.999179 46 H 4.925315 7.447262 10.203736 3.989883 5.989469 47 H 6.807332 10.869386 14.586898 8.555320 9.650911 48 H 7.140769 9.904125 12.468695 6.236272 8.083967 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633108 10.635344 12.608811 0.000000 10 C 3.240263 3.009954 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982359 10.076065 1.572642 12 C 3.566554 2.446062 3.625694 10.404144 1.555421 13 C 4.692808 3.474081 4.457981 11.854985 1.542537 14 C 3.050494 5.429872 7.079439 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537542 4.357266 4.733540 12.950510 2.585602 17 C 5.532679 3.771444 4.794574 12.265964 2.559821 18 C 1.384325 6.010961 7.768203 6.884059 4.467457 19 C 6.873643 5.288870 5.296733 14.257131 3.879799 20 C 6.870256 4.803275 5.348276 13.628010 3.857593 21 C 6.048933 2.209455 1.325951 12.216639 3.628887 22 C 2.320137 6.531673 7.994670 7.797482 4.856443 23 C 7.426521 5.450454 5.562051 14.542822 4.347263 24 C 2.461847 6.697409 8.586081 5.409885 5.568065 25 C 6.400858 1.327376 1.358438 11.656270 4.163057 26 C 3.755693 7.883847 9.659771 4.843554 6.864717 27 C 2.838256 6.471457 8.542964 4.846807 5.615130 28 C 4.892332 8.724905 10.565980 3.518451 7.959424 29 C 4.226366 7.468007 9.551926 3.521238 6.906409 30 C 5.089077 8.545908 10.523555 2.596356 7.985697 31 C 6.487330 9.668077 11.648447 1.163970 9.303088 32 H 3.334678 5.010470 6.143775 10.966605 2.150741 33 H 2.933026 2.742840 4.174207 9.418353 2.165306 34 H 4.045905 3.318163 3.932662 11.087486 2.198709 35 H 2.826216 5.329316 7.218627 9.362322 2.845344 36 H 4.087161 5.565235 7.048311 11.108715 2.785482 37 H 3.283412 6.432118 8.037181 10.194963 3.518417 38 H 3.789551 1.955362 4.093502 9.699044 1.947386 39 H 5.312562 3.618573 5.026589 11.573670 2.720137 40 H 7.600210 6.119318 5.845828 15.090237 4.741281 41 H 7.617605 5.381892 5.939584 14.049545 4.727916 42 H 6.399729 3.239110 2.152532 12.829258 4.032850 43 H 3.362963 7.398798 8.745729 7.767971 5.879041 44 H 7.108890 2.106050 2.152872 11.809221 5.000802 45 H 4.118722 8.312888 9.932565 5.643974 7.164558 46 H 2.455533 5.721241 7.879276 5.665598 4.826102 47 H 5.858997 9.678199 11.442014 3.498388 8.941532 48 H 4.854203 7.586931 9.732328 3.503402 7.224490 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541454 2.545963 0.000000 14 C 1.539760 3.927610 3.098630 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176879 3.117255 1.397962 3.856924 4.507790 17 C 3.586202 3.662134 1.400478 3.651908 4.947126 18 C 3.693103 4.459648 5.944433 4.303327 2.231790 19 C 4.457997 4.424017 2.457947 4.878291 5.847113 20 C 4.761919 4.829533 2.447150 4.710304 6.199297 21 C 4.941079 2.548306 3.663139 6.170618 5.464746 22 C 3.934240 4.625564 6.236000 4.770285 2.452552 23 C 5.091407 5.112153 2.804804 5.214093 6.554166 24 C 4.957893 5.563966 7.076571 5.360067 3.595841 25 C 5.686741 3.495985 4.290461 6.627009 6.184583 26 C 6.194404 6.714473 8.378525 6.636024 4.748973 27 C 5.233978 5.791948 7.081818 5.410638 4.130384 28 C 7.386266 7.832963 9.479926 7.714775 5.997410 29 C 6.598500 7.055424 8.351330 6.685476 5.518911 30 C 7.568435 7.989991 9.476289 7.744371 6.327921 31 C 8.945428 9.309615 10.775920 9.054212 7.741596 32 H 1.093659 2.838211 2.639251 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781357 1.089330 2.839845 4.260676 3.137704 35 H 2.172721 4.201323 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236627 2.422259 2.762345 3.796264 3.771563 39 H 3.774079 3.895031 2.132920 3.656861 4.977996 40 H 5.167463 5.105773 3.433306 5.655367 6.482973 41 H 5.645316 5.738288 3.432396 5.414085 7.059276 42 H 5.129772 2.887603 3.960044 6.446128 5.647552 43 H 4.968837 5.511729 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093918 7.346989 7.024443 45 H 6.384031 6.906552 8.651701 6.939500 4.881945 46 H 4.577294 5.181759 6.231809 4.653691 3.718301 47 H 8.327266 8.741156 10.466010 8.688276 6.895608 48 H 7.057960 7.474647 8.593897 7.015682 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866500 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201458 2.429627 0.000000 21 C 3.800897 4.352644 6.837764 4.569118 5.043400 22 C 6.691860 7.346471 1.374756 8.042654 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941560 7.844910 1.474387 9.298039 9.216261 25 C 4.952644 4.418289 7.270853 5.637825 5.159938 26 C 9.160855 9.208752 2.518006 10.530109 10.575915 27 C 8.135039 7.619919 2.489249 9.445293 8.997576 28 C 10.354924 10.202245 3.790253 11.718132 11.583963 29 C 9.456141 8.788652 3.771493 10.750171 10.157298 30 C 10.496200 10.022491 4.287725 11.826987 11.402491 31 C 11.842531 11.241087 5.720094 13.159601 12.612421 32 H 2.750734 3.857302 4.323177 3.978577 4.823990 33 H 4.149827 4.513291 3.628375 5.486149 5.771442 34 H 2.902040 4.139860 4.791174 4.181586 5.135331 35 H 4.588927 3.870992 4.121352 5.613338 5.026837 36 H 3.402004 3.024750 5.370347 4.186845 3.872565 37 H 4.571189 4.651743 4.315641 5.534678 5.600017 38 H 4.050796 2.940726 4.957545 5.114394 4.265029 39 H 3.355168 1.083172 6.667193 3.873757 2.151364 40 H 2.155750 3.873558 8.676205 1.082967 3.415448 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721615 4.830637 7.109791 4.414798 5.398653 43 H 7.612513 8.387924 2.218439 8.951148 9.636121 44 H 5.844299 4.979466 7.978432 6.428704 5.631604 45 H 9.289292 9.603527 2.749890 10.658828 10.943142 46 H 7.369381 6.657682 2.675478 8.636584 8.025447 47 H 11.288151 11.233570 4.665551 12.659241 12.613426 48 H 9.790288 8.865472 4.638582 11.031536 10.203246 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116591 8.889540 0.000000 24 C 7.804310 2.546449 9.844818 0.000000 25 C 2.096057 7.722291 5.704808 7.931761 0.000000 26 C 8.866457 3.040589 11.151280 1.406465 9.065494 27 C 7.928720 3.785776 9.802043 1.406135 7.695594 28 C 9.885580 4.426587 12.256480 2.431518 9.867186 29 C 9.051147 4.970838 11.038166 2.431243 8.620529 30 C 9.976760 5.237712 12.213624 2.813532 9.671284 31 C 11.193337 6.646523 13.486265 4.245916 10.733953 32 H 4.986676 4.229908 4.847636 5.704626 6.082908 33 H 3.212807 3.871120 6.152573 4.633061 3.882066 34 H 2.658149 4.642351 5.125872 6.040114 4.151326 35 H 6.441964 4.883770 5.769505 4.927685 6.570756 36 H 6.205531 5.795621 4.359812 6.424046 6.645256 37 H 7.051431 4.633137 5.967351 5.385285 7.643518 38 H 3.709968 5.718069 5.167908 5.629199 3.182080 39 H 4.733813 7.337601 3.378697 7.476992 4.359051 40 H 5.075417 8.535145 2.164661 10.006481 6.379542 41 H 5.829384 9.484966 2.145790 9.896387 5.632465 42 H 1.080850 6.991687 5.196259 8.194221 3.154959 43 H 7.673278 1.079819 9.861361 2.953570 8.536805 44 H 3.140449 8.543305 6.307214 8.497098 1.081039 45 H 9.046912 2.744149 11.396699 2.166607 9.473587 46 H 7.308805 4.047834 8.896046 2.148702 6.968527 47 H 10.748575 5.087279 13.247584 3.414328 10.790027 48 H 9.353599 5.911640 11.188434 3.414062 8.691000 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832351 6.153851 8.101089 7.535761 8.417275 33 H 5.733645 4.909785 6.823694 6.145392 7.008904 34 H 7.083208 6.476362 8.293755 7.780470 8.610063 35 H 6.262560 4.725539 7.206751 5.914074 7.064966 36 H 7.717621 6.398437 8.780439 7.641865 8.755378 37 H 6.541036 5.591904 7.645924 6.848164 7.787934 38 H 6.965597 5.254141 7.809383 6.323623 7.537075 39 H 8.870163 7.072748 9.756069 8.149018 9.442423 40 H 11.179345 10.263174 12.416464 11.595522 12.615823 41 H 11.280769 9.549398 12.217309 10.632510 11.929679 42 H 9.188346 8.482225 10.289099 9.661916 10.512513 43 H 2.932051 4.329676 4.271319 5.333232 5.317429 44 H 9.627913 8.110067 10.316013 8.910195 9.992712 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324199 3.271139 0.000000 34 H 9.969286 2.631998 1.779506 0.000000 35 H 8.310310 3.063919 4.262854 4.761369 0.000000 36 H 10.038574 2.504685 4.730626 4.559515 1.776004 37 H 9.102763 2.483430 4.864426 4.903140 1.774367 38 H 8.700180 4.050710 2.602132 3.472970 3.491866 39 H 10.592188 4.314121 4.552823 4.598603 3.559434 40 H 13.975274 4.506068 6.160856 4.660334 6.484495 41 H 13.077560 5.801475 6.627303 6.136239 5.586594 42 H 11.776156 4.948295 3.598870 2.560377 6.873851 43 H 6.655946 5.164324 4.722178 5.433222 5.936488 44 H 10.955839 7.016595 4.777118 5.203772 7.172628 45 H 4.590951 6.867872 5.948287 7.113288 6.724863 46 H 4.608234 5.582589 4.415860 5.965823 3.871697 47 H 2.679506 8.980834 7.715775 9.136440 8.224860 48 H 2.681522 8.061401 6.627409 8.296550 6.131078 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830395 0.000000 39 H 3.164186 4.713445 2.454640 0.000000 40 H 4.993425 6.183432 6.090261 4.956631 0.000000 41 H 4.535133 6.302392 4.815648 2.503486 4.302640 42 H 6.467756 7.226495 4.536984 5.388228 4.703637 43 H 6.827654 5.588286 6.718537 8.400808 9.375073 44 H 7.335235 8.394377 3.709958 4.758052 7.205002 45 H 8.026154 6.748372 7.500521 9.376276 11.218920 46 H 5.569760 4.982420 4.337221 6.054041 9.507591 47 H 9.765322 8.558180 8.841847 10.813945 13.319398 48 H 7.888274 7.263609 6.398465 8.119462 11.935399 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666841 0.000000 44 H 5.920342 4.170250 9.359243 0.000000 45 H 11.718165 9.246032 2.271326 10.118300 0.000000 46 H 8.531362 7.927000 4.798473 7.359550 4.300287 47 H 13.268185 11.104833 4.721839 11.245060 2.456556 48 H 10.575619 10.055094 6.354237 8.860026 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6566887506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2393 134. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2407 727. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000205 -0.000001014 -0.000000663 2 9 0.000000024 -0.000000876 -0.000000094 3 9 -0.000000008 -0.000000092 -0.000000128 4 8 -0.000000202 0.000000217 0.000000174 5 7 -0.000000155 -0.000000370 0.000000937 6 7 -0.000000106 -0.000000170 -0.000000288 7 7 -0.000000322 0.000000009 0.000001049 8 7 -0.000000250 -0.000000485 0.000001354 9 7 -0.000000186 0.000001189 0.000000132 10 6 -0.000000016 -0.000000107 0.000000117 11 6 0.000000149 -0.000000143 -0.000000437 12 6 -0.000000008 -0.000000376 0.000000307 13 6 0.000000046 -0.000000057 -0.000000268 14 6 0.000000214 0.000000262 -0.000000770 15 6 0.000000214 0.000000004 -0.000000532 16 6 0.000000115 -0.000000443 -0.000000270 17 6 0.000000038 0.000000310 0.000000197 18 6 0.000000079 -0.000000163 -0.000000503 19 6 0.000000047 -0.000000486 -0.000000131 20 6 -0.000000024 0.000000306 0.000000024 21 6 -0.000000085 -0.000000822 0.000000935 22 6 0.000000141 -0.000000456 -0.000000376 23 6 0.000000084 -0.000000075 -0.000000117 24 6 0.000000117 0.000000126 -0.000000289 25 6 -0.000000325 0.000000041 0.000001276 26 6 0.000000110 0.000000011 -0.000000347 27 6 -0.000000048 0.000000575 -0.000000163 28 6 -0.000000018 0.000000254 -0.000000240 29 6 -0.000000036 0.000000836 0.000000023 30 6 -0.000000038 0.000000701 -0.000000087 31 6 -0.000000070 0.000000973 0.000000022 32 1 0.000000269 -0.000000451 -0.000000630 33 1 -0.000000081 -0.000000373 0.000000387 34 1 0.000000049 -0.000000729 0.000000178 35 1 0.000000088 0.000000535 -0.000000655 36 1 0.000000182 0.000000317 -0.000000792 37 1 0.000000237 0.000000175 -0.000001126 38 1 -0.000000171 0.000000337 0.000000484 39 1 -0.000000063 0.000000622 0.000000140 40 1 0.000000123 -0.000000794 -0.000000240 41 1 -0.000000080 0.000000607 0.000000078 42 1 -0.000000114 -0.000000991 0.000000890 43 1 0.000000253 -0.000000789 -0.000000480 44 1 -0.000000396 0.000000199 0.000001583 45 1 0.000000130 -0.000000344 -0.000000416 46 1 -0.000000028 0.000000685 -0.000000073 47 1 0.000000053 0.000000139 -0.000000258 48 1 -0.000000137 0.000001181 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001583 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000058 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -8.19D-12 DEPred=-8.33D-12 R= 9.83D-01 Trust test= 9.83D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.58588349D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 -0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 -0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87029 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 0.00000 0.00000 0.00000 0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87042 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 -0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08984 A78 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A79 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A80 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A81 2.08698 -0.00000 0.00000 -0.00000 -0.00000 2.08698 A82 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A83 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A84 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 A85 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D1 0.00624 0.00000 0.00000 0.00001 0.00001 0.00624 D2 3.11634 0.00000 0.00000 0.00000 0.00000 3.11634 D3 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.13391 -0.00000 0.00000 0.00000 0.00000 3.13391 D5 -2.78352 -0.00000 0.00000 0.00000 0.00000 -2.78352 D6 -0.70597 -0.00000 0.00000 0.00000 0.00000 -0.70596 D7 1.42038 -0.00000 0.00000 0.00000 0.00000 1.42038 D8 3.11851 0.00000 0.00000 0.00000 0.00000 3.11851 D9 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 -0.99644 -0.00000 0.00000 -0.00000 -0.00000 -0.99645 D11 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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=-6.395568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801159 2.573664 2 9 0 -3.571812 -1.088436 1.762075 3 9 0 -7.055757 -1.114346 -1.388151 4 8 0 -0.881494 0.248941 -1.298829 5 7 0 -2.097694 2.061157 0.693434 6 7 0 1.545450 -1.031314 0.247030 7 7 0 -1.780918 2.763222 -0.430088 8 7 0 -3.429265 3.811263 0.714032 9 7 0 8.644189 1.043176 -1.642081 10 6 0 -1.567086 -0.226787 -0.158139 11 6 0 -0.895876 -1.588493 0.252273 12 6 0 -1.417774 0.807712 0.993753 13 6 0 -3.056457 -0.467854 -0.479198 14 6 0 -0.813846 -2.555117 -0.943457 15 6 0 0.473756 -1.417743 0.869463 16 6 0 -3.985251 -0.883653 0.479317 17 6 0 -3.549057 -0.283557 -1.777165 18 6 0 2.657254 -1.002423 1.071294 19 6 0 -5.327667 -1.107729 0.209037 20 6 0 -4.888878 -0.495665 -2.100926 21 6 0 -3.082335 2.703242 1.354403 22 6 0 2.414601 -1.387447 2.368534 23 6 0 -5.757331 -0.904312 -1.097023 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610165 3.797929 -0.369597 26 6 0 5.138487 -0.616791 1.258709 27 6 0 4.007942 -0.103751 -0.816665 28 6 0 6.344634 -0.202504 0.711602 29 6 0 5.210080 0.312392 -1.373802 30 6 0 6.390327 0.267281 -0.612928 31 6 0 7.633467 0.695272 -1.181395 32 1 0 -1.542248 -2.027672 1.017397 33 1 0 -0.355614 1.018406 1.134294 34 1 0 -1.835898 0.425653 1.924259 35 1 0 -0.157224 -2.147933 -1.712959 36 1 0 -1.803881 -2.721143 -1.375111 37 1 0 -0.415028 -3.519414 -0.617077 38 1 0 -1.049491 1.210157 -1.366277 39 1 0 -2.849501 0.027235 -2.543514 40 1 0 -6.008124 -1.427820 0.988355 41 1 0 -5.258935 -0.349805 -3.109121 42 1 0 -3.501922 2.336900 2.280673 43 1 0 3.102668 -1.446919 3.198617 44 1 0 -2.616092 4.564914 -1.131400 45 1 0 5.127371 -0.983320 2.279622 46 1 0 3.094392 -0.070023 -1.398062 47 1 0 7.254709 -0.241895 1.300140 48 1 0 5.242809 0.673994 -2.395834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456579 0.000000 3 F 8.782205 4.697069 0.000000 4 O 4.676224 4.289001 6.323611 0.000000 5 N 5.154892 3.637987 6.244934 2.955060 0.000000 6 N 2.575969 5.337134 8.755653 3.149411 4.799495 7 N 6.022562 4.779974 6.616445 2.808075 1.362184 8 N 7.241520 5.012560 6.467785 4.820050 2.199176 9 N 9.388879 12.859344 15.849532 9.564897 11.039881 10 C 3.913958 2.906646 5.694401 1.413339 2.498281 11 C 2.854686 3.112908 6.392178 2.404639 3.867678 12 C 3.742965 2.970787 6.415187 2.419867 1.457261 13 C 5.059764 2.382020 4.151933 2.432294 2.947912 14 C 3.923027 4.132485 6.421450 2.827297 5.063365 15 C 1.768805 4.155939 7.866539 3.052217 4.329675 16 C 5.260101 1.363208 3.601203 3.752050 3.504372 17 C 6.303255 3.629678 3.624705 2.761929 3.702431 18 C 2.554503 6.267842 10.020178 4.439159 5.669024 19 C 6.559983 2.344210 2.353157 4.886990 4.550736 20 C 7.441400 4.124174 2.363510 4.154146 4.704943 21 C 6.039664 3.844815 6.154970 4.231659 1.348581 22 C 1.725638 6.024479 10.191906 5.195341 5.921118 23 C 7.526507 3.603447 1.347137 5.014430 5.039115 24 C 4.000754 7.643285 11.181129 5.223399 6.599255 25 C 7.163520 5.417135 6.703073 4.055501 2.099770 26 C 4.730119 8.737571 12.488115 6.597777 7.736489 27 C 4.997736 8.066733 11.124448 4.925795 6.651768 28 C 6.107512 10.011208 13.594517 7.514157 8.740561 29 C 6.318623 9.429617 12.348544 6.092366 7.793280 30 C 6.798876 10.330674 13.539092 7.304120 8.773316 31 C 8.227312 11.721942 14.801715 8.527459 10.003806 32 H 2.781433 2.357083 6.084374 3.314283 4.139082 33 H 3.353850 3.895744 7.470159 2.605517 2.077626 34 H 3.475211 2.309149 6.371074 3.366068 2.063575 35 H 4.395666 4.985761 6.983091 2.537928 5.222317 36 H 4.792826 3.953890 5.492191 3.110951 5.218773 37 H 3.807222 4.640615 7.104800 3.857833 5.974243 38 H 5.275998 4.629495 6.440421 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339112 3.896137 40 H 6.953449 2.578651 2.616024 5.858761 5.248943 41 H 8.398247 5.207735 2.602850 4.774688 5.501418 42 H 5.941745 3.465076 6.164504 4.902964 2.137105 43 H 2.458085 6.836728 11.150903 6.243117 6.754725 44 H 8.099242 6.422302 7.213220 4.654513 3.141266 45 H 4.460954 8.715199 12.723927 7.101425 7.999150 46 H 4.925316 7.447276 10.203736 3.989894 5.989495 47 H 6.807331 10.869388 14.586895 8.555312 9.650885 48 H 7.140770 9.904137 12.468693 6.236279 8.083984 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958192 2.263724 0.000000 9 N 7.633109 10.635335 12.608801 0.000000 10 C 3.240263 3.009956 4.531472 10.396395 0.000000 11 C 2.504106 4.492921 5.982361 10.076065 1.572642 12 C 3.566554 2.446062 3.625694 10.404141 1.555421 13 C 4.692807 3.474084 4.457984 11.854983 1.542537 14 C 3.050494 5.429872 7.079440 10.143482 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537545 4.357270 4.733545 12.950511 2.585603 17 C 5.532676 3.771445 4.794577 12.265958 2.559820 18 C 1.384325 6.010957 7.768199 6.884059 4.467456 19 C 6.873646 5.288872 5.296738 14.257131 3.879800 20 C 6.870254 4.803276 5.348278 13.628003 3.857593 21 C 6.048931 2.209455 1.325951 12.216632 3.628888 22 C 2.320137 6.531671 7.994669 7.797482 4.856443 23 C 7.426521 5.450455 5.562055 14.542819 4.347264 24 C 2.461847 6.697402 8.586075 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656258 4.163059 26 C 3.755694 7.883825 9.659747 4.843554 6.864712 27 C 2.838255 6.471467 8.542975 4.846807 5.615134 28 C 4.892333 8.724883 10.565956 3.518451 7.959419 29 C 4.226365 7.468013 9.551934 3.521238 6.906412 30 C 5.089077 8.545899 10.523546 2.596356 7.985696 31 C 6.487330 9.668068 11.648437 1.163970 9.303087 32 H 3.334677 5.010474 6.143780 10.966605 2.150742 33 H 2.933025 2.742839 4.174207 9.418351 2.165306 34 H 4.045907 3.318163 3.932662 11.087485 2.198709 35 H 2.826215 5.329314 7.218626 9.362322 2.845344 36 H 4.087161 5.565236 7.048313 11.108715 2.785481 37 H 3.283412 6.432118 8.037183 10.194963 3.518417 38 H 3.789548 1.955363 4.093502 9.699040 1.947386 39 H 5.312557 3.618572 5.026589 11.573661 2.720135 40 H 7.600215 6.119321 5.845833 15.090239 4.741282 41 H 7.617602 5.381891 5.939585 14.049536 4.727915 42 H 6.399729 3.239110 2.152531 12.829253 4.032851 43 H 3.362963 7.398797 8.745730 7.767972 5.879041 44 H 7.108887 2.106050 2.152872 11.809207 5.000805 45 H 4.118724 8.312856 9.932528 5.643974 7.164550 46 H 2.455531 5.721268 7.879304 5.665598 4.826113 47 H 5.858999 9.678170 11.441980 3.498388 8.941525 48 H 4.854202 7.586948 9.732348 3.503401 7.224497 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896611 2.497643 0.000000 16 C 3.176883 3.117258 1.397962 3.856927 4.507794 17 C 3.586202 3.662133 1.400478 3.651908 4.947125 18 C 3.693102 4.459647 5.944433 4.303327 2.231790 19 C 4.458001 4.424020 2.457947 4.878294 5.847117 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941081 2.548306 3.663142 6.170619 5.464747 22 C 3.934239 4.625564 6.236001 4.770284 2.452552 23 C 5.091409 5.112154 2.804804 5.214095 6.554169 24 C 4.957893 5.563964 7.076570 5.360067 3.595841 25 C 5.686743 3.495986 4.290465 6.627010 6.184583 26 C 6.194405 6.714460 8.378521 6.636032 4.748974 27 C 5.233977 5.791958 7.081821 5.410630 4.130384 28 C 7.386267 7.832951 9.479922 7.714781 5.997410 29 C 6.598499 7.055431 8.351332 6.685469 5.518910 30 C 7.568435 7.989989 9.476288 7.744371 6.327921 31 C 8.945428 9.309612 10.775919 9.054212 7.741596 32 H 1.093659 2.838213 2.639254 2.157247 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587047 34 H 2.781360 1.089329 2.839846 4.260678 3.137707 35 H 2.172721 4.201323 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236625 2.422258 2.762344 3.796261 3.771561 39 H 3.774077 3.895028 2.132919 3.656859 4.977993 40 H 5.167467 5.105776 3.433306 5.655371 6.482979 41 H 5.645317 5.738287 3.432396 5.414085 7.059276 42 H 5.129775 2.887603 3.960047 6.446130 5.647554 43 H 4.968836 5.511731 7.240146 5.807233 3.512404 44 H 6.537439 4.479823 5.093922 7.346989 7.024443 45 H 6.384033 6.906532 8.651695 6.939513 4.881946 46 H 4.577292 5.181780 6.231816 4.653675 3.718300 47 H 8.327268 8.741139 10.466004 8.688286 6.895609 48 H 7.057958 7.474661 8.593901 7.015670 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866497 0.000000 19 C 1.387567 2.790647 8.032032 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800901 4.352644 6.837761 4.569122 5.043401 22 C 6.691865 7.346469 1.374757 8.042660 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941563 7.844906 1.474387 9.298042 9.216258 25 C 4.952648 4.418291 7.270849 5.637829 5.159940 26 C 9.160855 9.208746 2.518006 10.530110 10.575910 27 C 8.135044 7.619917 2.489249 9.445297 8.997574 28 C 10.354923 10.202238 3.790253 11.718132 11.583957 29 C 9.456145 8.788649 3.771493 10.750174 10.157294 30 C 10.496202 10.022486 4.287725 11.826988 11.402486 31 C 11.842532 11.241081 5.720094 13.159601 12.612415 32 H 2.750740 3.857304 4.323177 3.978585 4.823994 33 H 4.149829 4.513289 3.628373 5.486151 5.771442 34 H 2.902044 4.139859 4.791175 4.181590 5.135332 35 H 4.588929 3.870989 4.121352 5.613339 5.026834 36 H 3.402006 3.024750 5.370347 4.186848 3.872566 37 H 4.571193 4.651743 4.315641 5.534683 5.600018 38 H 4.050795 2.940722 4.957542 5.114391 4.265024 39 H 3.355168 1.083172 6.667187 3.873757 2.151364 40 H 2.155750 3.873558 8.676210 1.082967 3.415448 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721620 4.830638 7.109790 4.414803 5.398655 43 H 7.612519 8.387923 2.218439 8.951155 9.636122 44 H 5.844304 4.979469 7.978426 6.428708 5.631607 45 H 9.289290 9.603520 2.749891 10.658828 10.943137 46 H 7.369389 6.657683 2.675478 8.636590 8.025447 47 H 11.288149 11.233562 4.665551 12.659240 12.613420 48 H 9.790294 8.865471 4.638583 11.031539 10.203243 21 22 23 24 25 21 C 0.000000 22 C 6.926651 0.000000 23 C 5.116594 8.889543 0.000000 24 C 7.804305 2.546449 9.844817 0.000000 25 C 2.096058 7.722289 5.704811 7.931753 0.000000 26 C 8.866436 3.040588 11.151278 1.406466 9.065470 27 C 7.928731 3.785777 9.802044 1.406135 7.695604 28 C 9.885560 4.426587 12.256477 2.431518 9.867161 29 C 9.051155 4.970839 11.038165 2.431243 8.620535 30 C 9.976754 5.237713 12.213622 2.813532 9.671273 31 C 11.193330 6.646524 13.486262 4.245917 10.733941 32 H 4.986681 4.229907 4.847642 5.704626 6.082913 33 H 3.212807 3.871120 6.152574 4.633058 3.882066 34 H 2.658149 4.642354 5.125875 6.040114 4.151326 35 H 6.441963 4.883770 5.769504 4.927685 6.570755 36 H 6.205533 5.795621 4.359814 6.424046 6.645257 37 H 7.051433 4.633137 5.967354 5.385286 7.643519 38 H 3.709967 5.718068 5.167904 5.629195 3.182080 39 H 4.733812 7.337596 3.378697 7.476985 4.359051 40 H 5.075422 8.535153 2.164661 10.006485 6.379547 41 H 5.829384 9.484965 2.145790 9.896382 5.632466 42 H 1.080850 6.991689 5.196263 8.194218 3.154959 43 H 7.673280 1.079819 9.861365 2.953571 8.536804 44 H 3.140449 8.543302 6.307217 8.497088 1.081039 45 H 9.046880 2.744147 11.396697 2.166607 9.473551 46 H 7.308832 4.047835 8.896048 2.148702 6.968555 47 H 10.748547 5.087279 13.247580 3.414328 10.789992 48 H 9.353617 5.911641 11.188434 3.414062 8.691019 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417274 33 H 5.733629 4.909797 6.823681 6.145401 7.008901 34 H 7.083198 6.476372 8.293746 7.780478 8.610062 35 H 6.262568 4.725530 7.206757 5.914067 7.064966 36 H 7.717628 6.398429 8.780445 7.641858 8.755378 37 H 6.541049 5.591892 7.645934 6.848154 7.787934 38 H 6.965585 5.254147 7.809371 6.323628 7.537071 39 H 8.870154 7.072743 9.756059 8.149012 9.442415 40 H 11.179347 10.263179 12.416466 11.595527 12.615826 41 H 11.280763 9.549394 12.217301 10.632503 11.929672 42 H 9.188328 8.482237 10.289082 9.661925 10.512508 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627886 8.110075 10.315985 8.910201 9.992700 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324197 3.271140 0.000000 34 H 9.969286 2.632002 1.779506 0.000000 35 H 8.310309 3.063919 4.262853 4.761370 0.000000 36 H 10.038574 2.504685 4.730625 4.559517 1.776004 37 H 9.102763 2.483430 4.864426 4.903144 1.774367 38 H 8.700176 4.050710 2.602132 3.472969 3.491862 39 H 10.592180 4.314122 4.552820 4.598601 3.559430 40 H 13.975277 4.506076 6.160860 4.660339 6.484497 41 H 13.077552 5.801479 6.627302 6.136240 5.586591 42 H 11.776152 4.948300 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722178 5.433225 5.936488 44 H 10.955825 7.016599 4.777118 5.203772 7.172626 45 H 4.590950 6.867875 5.948261 7.113269 6.724876 46 H 4.608234 5.582586 4.415886 5.965842 3.871677 47 H 2.679506 8.980835 7.715755 9.136426 8.224870 48 H 2.681522 8.061399 6.627426 8.296564 6.131064 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003037 4.830393 0.000000 39 H 3.164186 4.713443 2.454634 0.000000 40 H 4.993427 6.183438 6.090260 4.956631 0.000000 41 H 4.535133 6.302392 4.815642 2.503486 4.302640 42 H 6.467758 7.226499 4.536982 5.388227 4.703643 43 H 6.827654 5.588286 6.718537 8.400804 9.375082 44 H 7.335237 8.394378 3.709959 4.758054 7.205006 45 H 8.026167 6.748394 7.500503 9.376265 11.218922 46 H 5.569744 4.982396 4.337239 6.054039 9.507598 47 H 9.765331 8.558196 8.841831 10.813934 13.319399 48 H 7.888262 7.263592 6.398477 8.119458 11.935404 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531269 7.666845 0.000000 44 H 5.920343 4.170250 9.359242 0.000000 45 H 11.718159 9.246002 2.271321 10.118261 0.000000 46 H 8.531359 7.927025 4.798476 7.359578 4.300288 47 H 13.268177 11.104807 4.721838 11.245022 2.456555 48 H 10.575613 10.055113 6.354240 8.860044 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694284 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563162233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2081. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1644 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2081. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3164 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000193 -0.000000533 -0.000000496 2 9 0.000000266 -0.000000834 -0.000000265 3 9 0.000000078 -0.000000093 -0.000000112 4 8 0.000000070 0.000000501 0.000000120 5 7 -0.000000172 -0.000000375 0.000000638 6 7 0.000000169 0.000000205 -0.000000368 7 7 -0.000000121 -0.000000040 0.000000905 8 7 -0.000000328 -0.000000512 0.000001411 9 7 -0.000000140 0.000001195 0.000000116 10 6 -0.000000012 -0.000000055 -0.000000096 11 6 0.000000105 -0.000000157 -0.000000478 12 6 -0.000000085 -0.000000497 0.000000327 13 6 0.000000006 -0.000000087 0.000000196 14 6 0.000000114 0.000000233 -0.000000779 15 6 0.000000115 -0.000000487 -0.000000419 16 6 0.000000053 -0.000000453 -0.000000128 17 6 -0.000000100 0.000000297 -0.000000058 18 6 0.000000113 -0.000000105 -0.000000297 19 6 0.000000089 -0.000000481 -0.000000204 20 6 -0.000000045 0.000000309 0.000000015 21 6 -0.000000225 -0.000000571 0.000001058 22 6 0.000000215 -0.000000744 -0.000000583 23 6 -0.000000019 -0.000000092 -0.000000078 24 6 0.000000031 0.000000158 -0.000000251 25 6 -0.000000302 -0.000000200 0.000001443 26 6 -0.000000013 -0.000000056 -0.000000305 27 6 -0.000000052 0.000000552 -0.000000045 28 6 0.000000043 0.000000207 -0.000000087 29 6 -0.000000217 0.000000860 -0.000000125 30 6 -0.000000094 0.000000670 -0.000000040 31 6 0.000000114 0.000001051 -0.000000072 32 1 0.000000100 -0.000000454 -0.000000545 33 1 -0.000000025 -0.000000418 0.000000367 34 1 -0.000000015 -0.000000806 0.000000277 35 1 0.000000113 0.000000546 -0.000000662 36 1 0.000000149 0.000000300 -0.000000813 37 1 0.000000248 0.000000170 -0.000001091 38 1 -0.000000105 0.000000393 0.000000427 39 1 -0.000000117 0.000000592 0.000000119 40 1 0.000000142 -0.000000781 -0.000000260 41 1 -0.000000065 0.000000611 0.000000072 42 1 -0.000000124 -0.000001029 0.000000905 43 1 0.000000161 -0.000000822 -0.000000576 44 1 -0.000000389 0.000000142 0.000001607 45 1 0.000000152 -0.000000360 -0.000000479 46 1 -0.000000047 0.000000713 -0.000000093 47 1 0.000000090 0.000000122 -0.000000265 48 1 -0.000000114 0.000001212 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001607 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000064 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 4.73D-11 DEPred=-6.40D-12 R=-7.39D+00 Trust test=-7.39D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-5.83963875D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 -0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 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 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.274615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751893 -1.801135 2.573673 2 9 0 -3.571806 -1.088429 1.762075 3 9 0 -7.055754 -1.114362 -1.388146 4 8 0 -0.881491 0.248943 -1.298831 5 7 0 -2.097700 2.061160 0.693425 6 7 0 1.545451 -1.031310 0.247033 7 7 0 -1.780925 2.763222 -0.430099 8 7 0 -3.429276 3.811262 0.714017 9 7 0 8.644193 1.043169 -1.642079 10 6 0 -1.567084 -0.226783 -0.158141 11 6 0 -0.895875 -1.588487 0.252277 12 6 0 -1.417776 0.807718 0.993749 13 6 0 -3.056455 -0.467854 -0.479200 14 6 0 -0.813845 -2.555117 -0.943448 15 6 0 0.473757 -1.417734 0.869467 16 6 0 -3.985247 -0.883652 0.479318 17 6 0 -3.549057 -0.283564 -1.777167 18 6 0 2.657255 -1.002417 1.071298 19 6 0 -5.327662 -1.107733 0.209040 20 6 0 -4.888878 -0.495677 -2.100926 21 6 0 -3.082343 2.703244 1.354392 22 6 0 2.414601 -1.387432 2.368540 23 6 0 -5.757329 -0.904322 -1.097020 24 6 0 3.950186 -0.573004 0.507603 25 6 0 -2.610176 3.797926 -0.369611 26 6 0 5.138498 -0.616843 1.258694 27 6 0 4.007936 -0.103704 -0.816647 28 6 0 6.344646 -0.202557 0.711587 29 6 0 5.210074 0.312438 -1.373784 30 6 0 6.390329 0.267277 -0.612927 31 6 0 7.633471 0.695266 -1.181394 32 1 0 -1.542248 -2.027663 1.017403 33 1 0 -0.355617 1.018415 1.134290 34 1 0 -1.835899 0.425660 1.924256 35 1 0 -0.157221 -2.147938 -1.712951 36 1 0 -1.803879 -2.721146 -1.375102 37 1 0 -0.415026 -3.519413 -0.617063 38 1 0 -1.049491 1.210159 -1.366283 39 1 0 -2.849503 0.027227 -2.543519 40 1 0 -6.008118 -1.427823 0.988360 41 1 0 -5.258936 -0.349822 -3.109121 42 1 0 -3.501928 2.336903 2.280664 43 1 0 3.102666 -1.446897 3.198624 44 1 0 -2.616106 4.564908 -1.131417 45 1 0 5.127388 -0.983414 2.279591 46 1 0 3.094379 -0.069939 -1.398032 47 1 0 7.254728 -0.241988 1.300111 48 1 0 5.242797 0.674076 -2.395803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456569 0.000000 3 F 8.782199 4.697070 0.000000 4 O 4.676222 4.288998 6.323615 0.000000 5 N 5.154884 3.637982 6.244932 2.955060 0.000000 6 N 2.575969 5.337127 8.755652 3.149411 4.799499 7 N 6.022555 4.779968 6.616444 2.808074 1.362183 8 N 7.241511 5.012555 6.467782 4.820050 2.199176 9 N 9.388878 12.859339 15.849535 9.564898 11.039889 10 C 3.913955 2.906643 5.694401 1.413340 2.498280 11 C 2.854687 3.112901 6.392174 2.404640 3.867676 12 C 3.742958 2.970781 6.415185 2.419867 1.457260 13 C 5.059761 2.382019 4.151933 2.432296 2.947909 14 C 3.923030 4.132479 6.421446 2.827300 5.063364 15 C 1.768805 4.155931 7.866536 3.052217 4.329675 16 C 5.260094 1.363208 3.601203 3.752051 3.504368 17 C 6.303253 3.629678 3.624705 2.761934 3.702431 18 C 2.554503 6.267836 10.020176 4.439159 5.669029 19 C 6.559976 2.344211 2.353157 4.886992 4.550733 20 C 7.441397 4.124174 2.363510 4.154150 4.704943 21 C 6.039655 3.844810 6.154968 4.231659 1.348581 22 C 1.725638 6.024472 10.191902 5.195340 5.921119 23 C 7.526502 3.603448 1.347137 5.014434 5.039113 24 C 4.000753 7.643279 11.181129 5.223399 6.599263 25 C 7.163512 5.417129 6.703070 4.055500 2.099770 26 C 4.730119 8.737572 12.488117 6.597786 7.736523 27 C 4.997735 8.066720 11.124445 4.925785 6.651747 28 C 6.107512 10.011209 13.594520 7.514165 8.740591 29 C 6.318622 9.429605 12.348543 6.092357 7.793263 30 C 6.798876 10.330668 13.539093 7.304120 8.773324 31 C 8.227312 11.721937 14.801717 8.527460 10.003814 32 H 2.781434 2.357075 6.084367 3.314283 4.139077 33 H 3.353842 3.895738 7.470158 2.605515 2.077627 34 H 3.475201 2.309142 6.371072 3.366068 2.063576 35 H 4.395669 4.985755 6.983089 2.537932 5.222318 36 H 4.792829 3.953885 5.492186 3.110956 5.218772 37 H 3.807227 4.640608 7.104795 3.857837 5.974242 38 H 5.275995 4.629493 6.440425 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339119 3.896139 40 H 6.953440 2.578652 2.616024 5.858763 5.248939 41 H 8.398245 5.207735 2.602850 4.774693 5.501419 42 H 5.941734 3.465071 6.164501 4.902964 2.137105 43 H 2.458085 6.836720 11.150898 6.243115 6.754723 44 H 8.099235 6.422296 7.213217 4.654511 3.141266 45 H 4.460954 8.715206 12.723930 7.101439 7.999203 46 H 4.925314 7.447256 10.203731 3.989871 5.989446 47 H 6.807332 10.869393 14.586900 8.555324 9.650930 48 H 7.140769 9.904120 12.468690 6.236264 8.083949 6 7 8 9 10 6 N 0.000000 7 N 5.091342 0.000000 8 N 6.958196 2.263725 0.000000 9 N 7.633109 10.635345 12.608814 0.000000 10 C 3.240263 3.009954 4.531471 10.396396 0.000000 11 C 2.504106 4.492920 5.982359 10.076066 1.572642 12 C 3.566556 2.446062 3.625694 10.404146 1.555421 13 C 4.692807 3.474081 4.457980 11.854984 1.542536 14 C 3.050493 5.429872 7.079439 10.143482 2.570062 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537542 4.357265 4.733540 12.950510 2.585602 17 C 5.532678 3.771444 4.794575 12.265962 2.559821 18 C 1.384325 6.010963 7.768205 6.884059 4.467457 19 C 6.873643 5.288869 5.296733 14.257131 3.879799 20 C 6.870255 4.803275 5.348276 13.628008 3.857593 21 C 6.048935 2.209455 1.325951 12.216642 3.628888 22 C 2.320137 6.531673 7.994671 7.797481 4.856443 23 C 7.426520 5.450454 5.562051 14.542821 4.347263 24 C 2.461847 6.697412 8.586085 5.409885 5.568066 25 C 6.400860 1.327376 1.358438 11.656272 4.163057 26 C 3.755692 7.883862 9.659789 4.843555 6.864721 27 C 2.838257 6.471445 8.542951 4.846807 5.615125 28 C 4.892332 8.724918 10.565997 3.518451 7.959427 29 C 4.226366 7.467996 9.551914 3.521239 6.906405 30 C 5.089077 8.545910 10.523558 2.596356 7.985697 31 C 6.487331 9.668079 11.648450 1.163970 9.303088 32 H 3.334678 5.010470 6.143774 10.966606 2.150741 33 H 2.933028 2.742840 4.174207 9.418355 2.165306 34 H 4.045908 3.318163 3.932662 11.087489 2.198709 35 H 2.826215 5.329317 7.218627 9.362323 2.845344 36 H 4.087160 5.565236 7.048311 11.108716 2.785482 37 H 3.283411 6.432118 8.037180 10.194963 3.518417 38 H 3.789551 1.955362 4.093503 9.699044 1.947386 39 H 5.312561 3.618573 5.026589 11.573667 2.720137 40 H 7.600210 6.119317 5.845827 15.090237 4.741281 41 H 7.617603 5.381892 5.939584 14.049542 4.727916 42 H 6.399731 3.239110 2.152532 12.829261 4.032850 43 H 3.362963 7.398797 8.745729 7.767970 5.879041 44 H 7.108892 2.106050 2.152872 11.809223 5.000802 45 H 4.118721 8.312912 9.932595 5.643975 7.164565 46 H 2.455535 5.721214 7.879248 5.665598 4.826093 47 H 5.858997 9.678220 11.442040 3.498389 8.941538 48 H 4.854204 7.586910 9.732306 3.503402 7.224484 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923351 3.896610 2.497643 0.000000 16 C 3.176879 3.117254 1.397962 3.856922 4.507790 17 C 3.586202 3.662134 1.400478 3.651907 4.947125 18 C 3.693102 4.459650 5.944433 4.303326 2.231790 19 C 4.457997 4.424017 2.457947 4.878289 5.847113 20 C 4.761919 4.829533 2.447150 4.710302 6.199296 21 C 4.941079 2.548306 3.663139 6.170617 5.464747 22 C 3.934240 4.625564 6.236000 4.770284 2.452552 23 C 5.091406 5.112153 2.804804 5.214091 6.554166 24 C 4.957893 5.563969 7.076571 5.360066 3.595841 25 C 5.686741 3.495985 4.290460 6.627009 6.184583 26 C 6.194403 6.714484 8.378528 6.636017 4.748972 27 C 5.233979 5.791940 7.081814 5.410644 4.130385 28 C 7.386265 7.832973 9.479929 7.714769 5.997409 29 C 6.598500 7.055418 8.351326 6.685481 5.518911 30 C 7.568435 7.989993 9.476288 7.744371 6.327921 31 C 8.945428 9.309617 10.775920 9.054212 7.741596 32 H 1.093659 2.838210 2.639251 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781357 1.089330 2.839845 4.260676 3.137705 35 H 2.172721 4.201324 3.570768 1.090451 2.756849 36 H 2.180768 4.267717 2.729270 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236627 2.422259 2.762345 3.796264 3.771562 39 H 3.774078 3.895031 2.132920 3.656861 4.977996 40 H 5.167462 5.105773 3.433306 5.655365 6.482973 41 H 5.645316 5.738288 3.432396 5.414084 7.059275 42 H 5.129772 2.887603 3.960045 6.446128 5.647553 43 H 4.968837 5.511729 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093917 7.346989 7.024443 45 H 6.384028 6.906571 8.651706 6.939487 4.881943 46 H 4.577296 5.181741 6.231802 4.653705 3.718302 47 H 8.327265 8.741171 10.466014 8.688267 6.895608 48 H 7.057961 7.474634 8.593891 7.015692 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669886 6.866499 0.000000 19 C 1.387567 2.790647 8.032029 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800896 4.352644 6.837766 4.569118 5.043400 22 C 6.691861 7.346470 1.374756 8.042656 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844909 1.474387 9.298040 9.216260 25 C 4.952643 4.418289 7.270855 5.637824 5.159938 26 C 9.160859 9.208753 2.518005 10.530112 10.575915 27 C 8.135036 7.619914 2.489249 9.445290 8.997572 28 C 10.354927 10.202245 3.790253 11.718134 11.583963 29 C 9.456138 8.788647 3.771493 10.750168 10.157294 30 C 10.496200 10.022489 4.287724 11.826987 11.402489 31 C 11.842531 11.241085 5.720094 13.159601 12.612419 32 H 2.750734 3.857302 4.323177 3.978578 4.823990 33 H 4.149826 4.513291 3.628378 5.486149 5.771442 34 H 2.902040 4.139860 4.791177 4.181587 5.135331 35 H 4.588926 3.870990 4.121351 5.613336 5.026834 36 H 3.402002 3.024749 5.370346 4.186843 3.872564 37 H 4.571188 4.651743 4.315639 5.534677 5.600016 38 H 4.050796 2.940726 4.957545 5.114393 4.265029 39 H 3.355168 1.083172 6.667192 3.873757 2.151364 40 H 2.155750 3.873558 8.676206 1.082967 3.415448 41 H 3.845016 2.168451 8.975960 3.404313 1.083824 42 H 3.721615 4.830638 7.109794 4.414799 5.398654 43 H 7.612515 8.387923 2.218439 8.951150 9.636120 44 H 5.844298 4.979466 7.978433 6.428703 5.631604 45 H 9.289298 9.603530 2.749890 10.658833 10.943144 46 H 7.369374 6.657674 2.675478 8.636578 8.025441 47 H 11.288156 11.233572 4.665551 12.659245 12.613428 48 H 9.790282 8.865466 4.638583 11.031531 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116591 8.889541 0.000000 24 C 7.804314 2.546449 9.844817 0.000000 25 C 2.096058 7.722291 5.704808 7.931764 0.000000 26 C 8.866473 3.040589 11.151281 1.406465 9.065511 27 C 7.928708 3.785775 9.802040 1.406135 7.695580 28 C 9.885595 4.426587 12.256481 2.431518 9.867202 29 C 9.051137 4.970837 11.038163 2.431243 8.620516 30 C 9.976763 5.237712 12.213623 2.813532 9.671286 31 C 11.193339 6.646523 13.486264 4.245917 10.733955 32 H 4.986676 4.229908 4.847637 5.704626 6.082907 33 H 3.212807 3.871121 6.152573 4.633065 3.882066 34 H 2.658149 4.642353 5.125872 6.040117 4.151326 35 H 6.441964 4.883770 5.769502 4.927684 6.570757 36 H 6.205531 5.795621 4.359810 6.424045 6.645256 37 H 7.051431 4.633137 5.967350 5.385283 7.643518 38 H 3.709968 5.718069 5.167908 5.629199 3.182080 39 H 4.733814 7.337599 3.378697 7.476990 4.359051 40 H 5.075417 8.535147 2.164661 10.006481 6.379542 41 H 5.829385 9.484966 2.145790 9.896385 5.632465 42 H 1.080850 6.991689 5.196260 8.194224 3.154959 43 H 7.673278 1.079819 9.861362 2.953570 8.536804 44 H 3.140449 8.543305 6.307214 8.497100 1.081039 45 H 9.046940 2.744150 11.396702 2.166607 9.473615 46 H 7.308780 4.047833 8.896041 2.148702 6.968499 47 H 10.748598 5.087280 13.247586 3.414328 10.790050 48 H 9.353579 5.911639 11.188429 3.414062 8.690977 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793830 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728344 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101088 7.535762 8.417275 33 H 5.733658 4.909776 6.823706 6.145385 7.008906 34 H 7.083220 6.476356 8.293765 7.780465 8.610065 35 H 6.262553 4.725546 7.206745 5.914080 7.064966 36 H 7.717614 6.398443 8.780434 7.641870 8.755378 37 H 6.541025 5.591913 7.645914 6.848172 7.787933 38 H 6.965604 5.254131 7.809389 6.323616 7.537075 39 H 8.870163 7.072743 9.756069 8.149013 9.442421 40 H 11.179348 10.263171 12.416467 11.595520 12.615823 41 H 11.280768 9.549394 12.217308 10.632505 11.929677 42 H 9.188362 8.482214 10.289115 9.661907 10.512516 43 H 2.932052 4.329674 4.271319 5.333230 5.317428 44 H 9.627930 8.110052 10.316029 8.910182 9.992714 45 H 1.084772 3.407896 2.133094 3.877270 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411409 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324202 3.271138 0.000000 34 H 9.969289 2.631997 1.779506 0.000000 35 H 8.310310 3.063919 4.262855 4.761370 0.000000 36 H 10.038574 2.504685 4.730626 4.559514 1.776004 37 H 9.102763 2.483430 4.864427 4.903140 1.774367 38 H 8.700179 4.050710 2.602132 3.472970 3.491867 39 H 10.592186 4.314122 4.552823 4.598603 3.559433 40 H 13.975275 4.506068 6.160856 4.660334 6.484493 41 H 13.077557 5.801475 6.627303 6.136240 5.586591 42 H 11.776160 4.948294 3.598869 2.560377 6.873851 43 H 6.655945 5.164324 4.722177 5.433223 5.936489 44 H 10.955841 7.016594 4.777118 5.203772 7.172628 45 H 4.590951 6.867869 5.948309 7.113306 6.724850 46 H 4.608235 5.582591 4.415840 5.965808 3.871713 47 H 2.679506 8.980832 7.715793 9.136455 8.224851 48 H 2.681522 8.061403 6.627395 8.296539 6.131089 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003041 4.830396 0.000000 39 H 3.164187 4.713445 2.454640 0.000000 40 H 4.993422 6.183431 6.090261 4.956631 0.000000 41 H 4.535131 6.302390 4.815647 2.503486 4.302640 42 H 6.467755 7.226495 4.536984 5.388228 4.703637 43 H 6.827654 5.588287 6.718536 8.400807 9.375075 44 H 7.335236 8.394377 3.709958 4.758052 7.205001 45 H 8.026142 6.748352 7.500533 9.376277 11.218925 46 H 5.569772 4.982440 4.337201 6.054033 9.507585 47 H 9.765314 8.558165 8.841856 10.813946 13.319403 48 H 7.888283 7.263624 6.398452 8.119455 11.935395 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666842 0.000000 44 H 5.920342 4.170250 9.359242 0.000000 45 H 11.718165 9.246059 2.271329 10.118328 0.000000 46 H 8.531356 7.926977 4.798471 7.359520 4.300287 47 H 13.268185 11.104855 4.721840 11.245085 2.456556 48 H 10.575613 10.055077 6.354235 8.860000 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694288 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567238487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2461 939. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1629 726. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000194 -0.000001063 -0.000000672 2 9 -0.000000029 -0.000000864 -0.000000192 3 9 -0.000000062 -0.000000098 -0.000000143 4 8 -0.000000203 0.000000208 0.000000137 5 7 -0.000000142 -0.000000359 0.000000933 6 7 0.000000003 -0.000000164 -0.000000279 7 7 -0.000000340 0.000000029 0.000001035 8 7 -0.000000246 -0.000000481 0.000001339 9 7 -0.000000197 0.000001187 0.000000136 10 6 0.000000006 -0.000000100 0.000000139 11 6 0.000000124 -0.000000128 -0.000000436 12 6 0.000000012 -0.000000374 0.000000332 13 6 -0.000000001 -0.000000071 -0.000000310 14 6 0.000000214 0.000000243 -0.000000794 15 6 0.000000174 0.000000024 -0.000000482 16 6 0.000000122 -0.000000479 -0.000000109 17 6 0.000000049 0.000000319 0.000000179 18 6 0.000000070 -0.000000173 -0.000000490 19 6 0.000000088 -0.000000482 -0.000000098 20 6 -0.000000015 0.000000312 -0.000000001 21 6 -0.000000088 -0.000000833 0.000000931 22 6 0.000000140 -0.000000422 -0.000000408 23 6 0.000000122 -0.000000071 -0.000000105 24 6 0.000000054 0.000000109 -0.000000293 25 6 -0.000000315 0.000000037 0.000001294 26 6 0.000000186 0.000000032 -0.000000360 27 6 0.000000003 0.000000598 -0.000000213 28 6 -0.000000003 0.000000288 -0.000000333 29 6 0.000000056 0.000000831 0.000000087 30 6 -0.000000066 0.000000697 -0.000000088 31 6 -0.000000167 0.000000935 0.000000066 32 1 0.000000273 -0.000000451 -0.000000623 33 1 -0.000000081 -0.000000372 0.000000386 34 1 0.000000044 -0.000000735 0.000000171 35 1 0.000000097 0.000000549 -0.000000663 36 1 0.000000174 0.000000317 -0.000000793 37 1 0.000000239 0.000000163 -0.000001118 38 1 -0.000000172 0.000000334 0.000000492 39 1 -0.000000053 0.000000625 0.000000138 40 1 0.000000122 -0.000000795 -0.000000243 41 1 -0.000000088 0.000000607 0.000000072 42 1 -0.000000121 -0.000000982 0.000000897 43 1 0.000000252 -0.000000790 -0.000000484 44 1 -0.000000399 0.000000196 0.000001589 45 1 0.000000126 -0.000000345 -0.000000391 46 1 -0.000000035 0.000000679 -0.000000075 47 1 0.000000021 0.000000142 -0.000000269 48 1 -0.000000142 0.000001166 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001589 RMS 0.000000469 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 0.000000064 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -2.82D-11 DEPred=-1.27D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-5.85634373D-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= 1.53843712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 -0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 0.00000 0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.01176 D103 0.00401 0.00000 0.00000 -0.00000 -0.00000 0.00400 D104 -3.13079 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D106 -0.00223 -0.00000 0.00000 0.00000 0.00000 -0.00223 D107 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13288 0.00000 0.00000 0.00000 0.00000 3.13289 D112 -0.00550 0.00000 0.00000 0.00000 0.00000 -0.00549 D113 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D114 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D115 3.14017 0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D117 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D121 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.108627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.801159 2.573664 2 9 0 -3.571812 -1.088434 1.762076 3 9 0 -7.055757 -1.114347 -1.388150 4 8 0 -0.881494 0.248940 -1.298830 5 7 0 -2.097694 2.061157 0.693432 6 7 0 1.545450 -1.031314 0.247031 7 7 0 -1.780918 2.763222 -0.430091 8 7 0 -3.429265 3.811263 0.714028 9 7 0 8.644189 1.043178 -1.642080 10 6 0 -1.567086 -0.226787 -0.158139 11 6 0 -0.895876 -1.588493 0.252274 12 6 0 -1.417774 0.807712 0.993752 13 6 0 -3.056457 -0.467854 -0.479198 14 6 0 -0.813846 -2.555118 -0.943456 15 6 0 0.473756 -1.417743 0.869463 16 6 0 -3.985251 -0.883653 0.479318 17 6 0 -3.549057 -0.283559 -1.777165 18 6 0 2.657254 -1.002423 1.071295 19 6 0 -5.327667 -1.107729 0.209039 20 6 0 -4.888878 -0.495666 -2.100925 21 6 0 -3.082335 2.703242 1.354400 22 6 0 2.414601 -1.387447 2.368535 23 6 0 -5.757331 -0.904312 -1.097022 24 6 0 3.950184 -0.573004 0.507601 25 6 0 -2.610165 3.797928 -0.369600 26 6 0 5.138488 -0.616798 1.258707 27 6 0 4.007941 -0.103744 -0.816662 28 6 0 6.344635 -0.202511 0.711600 29 6 0 5.210079 0.312400 -1.373799 30 6 0 6.390326 0.267282 -0.612928 31 6 0 7.633467 0.695273 -1.181394 32 1 0 -1.542248 -2.027672 1.017398 33 1 0 -0.355614 1.018407 1.134293 34 1 0 -1.835897 0.425654 1.924259 35 1 0 -0.157223 -2.147935 -1.712958 36 1 0 -1.803881 -2.721144 -1.375110 37 1 0 -0.415028 -3.519415 -0.617076 38 1 0 -1.049491 1.210156 -1.366278 39 1 0 -2.849501 0.027233 -2.543514 40 1 0 -6.008124 -1.427819 0.988356 41 1 0 -5.258936 -0.349807 -3.109120 42 1 0 -3.501921 2.336901 2.280671 43 1 0 3.102668 -1.446919 3.198617 44 1 0 -2.616092 4.564913 -1.131404 45 1 0 5.127373 -0.983334 2.279617 46 1 0 3.094390 -0.070010 -1.398058 47 1 0 7.254711 -0.241907 1.300136 48 1 0 5.242807 0.674007 -2.395829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456580 0.000000 3 F 8.782205 4.697069 0.000000 4 O 4.676225 4.289001 6.323611 0.000000 5 N 5.154893 3.637987 6.244934 2.955060 0.000000 6 N 2.575969 5.337134 8.755653 3.149411 4.799495 7 N 6.022563 4.779974 6.616445 2.808075 1.362184 8 N 7.241522 5.012560 6.467784 4.820050 2.199176 9 N 9.388879 12.859344 15.849533 9.564897 11.039879 10 C 3.913958 2.906646 5.694401 1.413339 2.498281 11 C 2.854686 3.112908 6.392178 2.404639 3.867678 12 C 3.742967 2.970787 6.415187 2.419867 1.457261 13 C 5.059765 2.382020 4.151933 2.432294 2.947912 14 C 3.923026 4.132486 6.421450 2.827296 5.063365 15 C 1.768805 4.155939 7.866539 3.052217 4.329675 16 C 5.260101 1.363208 3.601203 3.752050 3.504372 17 C 6.303255 3.629678 3.624705 2.761929 3.702431 18 C 2.554503 6.267842 10.020178 4.439160 5.669024 19 C 6.559983 2.344210 2.353157 4.886990 4.550736 20 C 7.441400 4.124174 2.363510 4.154145 4.704943 21 C 6.039666 3.844815 6.154970 4.231659 1.348581 22 C 1.725638 6.024479 10.191906 5.195341 5.921119 23 C 7.526507 3.603447 1.347137 5.014430 5.039115 24 C 4.000754 7.643285 11.181130 5.223399 6.599255 25 C 7.163521 5.417135 6.703073 4.055501 2.099770 26 C 4.730119 8.737572 12.488115 6.597779 7.736493 27 C 4.997736 8.066732 11.124447 4.925794 6.651764 28 C 6.107512 10.011208 13.594518 7.514159 8.740563 29 C 6.318623 9.429616 12.348544 6.092365 7.793275 30 C 6.798876 10.330673 13.539092 7.304120 8.773315 31 C 8.227312 11.721942 14.801715 8.527460 10.003805 32 H 2.781433 2.357084 6.084374 3.314283 4.139082 33 H 3.353851 3.895744 7.470159 2.605517 2.077626 34 H 3.475212 2.309149 6.371074 3.366068 2.063575 35 H 4.395666 4.985761 6.983092 2.537927 5.222317 36 H 4.792826 3.953891 5.492191 3.110950 5.218773 37 H 3.807221 4.640616 7.104801 3.857833 5.974243 38 H 5.275999 4.629495 6.440421 0.978115 2.462790 39 H 6.519095 4.506057 4.508953 2.339112 3.896137 40 H 6.953449 2.578651 2.616024 5.858761 5.248943 41 H 8.398247 5.207735 2.602850 4.774688 5.501418 42 H 5.941746 3.465076 6.164504 4.902964 2.137105 43 H 2.458085 6.836728 11.150903 6.243117 6.754725 44 H 8.099244 6.422302 7.213220 4.654513 3.141266 45 H 4.460954 8.715201 12.723928 7.101427 7.999157 46 H 4.925316 7.447274 10.203736 3.989891 5.989486 47 H 6.807331 10.869389 14.586896 8.555314 9.650890 48 H 7.140770 9.904135 12.468693 6.236277 8.083976 6 7 8 9 10 6 N 0.000000 7 N 5.091338 0.000000 8 N 6.958191 2.263724 0.000000 9 N 7.633109 10.635333 12.608799 0.000000 10 C 3.240263 3.009956 4.531472 10.396394 0.000000 11 C 2.504106 4.492921 5.982361 10.076066 1.572642 12 C 3.566554 2.446062 3.625694 10.404140 1.555421 13 C 4.692807 3.474084 4.457984 11.854983 1.542537 14 C 3.050494 5.429871 7.079440 10.143482 2.570061 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537545 4.357270 4.733545 12.950511 2.585603 17 C 5.532676 3.771445 4.794576 12.265958 2.559820 18 C 1.384325 6.010957 7.768200 6.884059 4.467456 19 C 6.873646 5.288872 5.296738 14.257131 3.879800 20 C 6.870254 4.803276 5.348278 13.628004 3.857593 21 C 6.048931 2.209455 1.325951 12.216630 3.628888 22 C 2.320137 6.531672 7.994670 7.797482 4.856443 23 C 7.426521 5.450455 5.562054 14.542819 4.347263 24 C 2.461847 6.697402 8.586075 5.409885 5.568064 25 C 6.400855 1.327376 1.358438 11.656257 4.163059 26 C 3.755694 7.883829 9.659752 4.843554 6.864713 27 C 2.838255 6.471462 8.542969 4.846807 5.615133 28 C 4.892333 8.724886 10.565960 3.518451 7.959420 29 C 4.226365 7.468008 9.551928 3.521238 6.906411 30 C 5.089077 8.545898 10.523544 2.596356 7.985696 31 C 6.487330 9.668067 11.648436 1.163970 9.303087 32 H 3.334677 5.010474 6.143780 10.966605 2.150742 33 H 2.933024 2.742839 4.174207 9.418349 2.165306 34 H 4.045906 3.318163 3.932662 11.087484 2.198709 35 H 2.826215 5.329314 7.218626 9.362322 2.845344 36 H 4.087161 5.565236 7.048313 11.108715 2.785481 37 H 3.283412 6.432118 8.037183 10.194964 3.518417 38 H 3.789548 1.955363 4.093502 9.699040 1.947386 39 H 5.312557 3.618572 5.026589 11.573661 2.720135 40 H 7.600215 6.119321 5.845833 15.090239 4.741282 41 H 7.617602 5.381891 5.939585 14.049537 4.727915 42 H 6.399729 3.239110 2.152531 12.829251 4.032851 43 H 3.362963 7.398798 8.745731 7.767972 5.879042 44 H 7.108887 2.106050 2.152872 11.809205 5.000805 45 H 4.118724 8.312863 9.932537 5.643974 7.164552 46 H 2.455532 5.721258 7.879294 5.665598 4.826110 47 H 5.858998 9.678175 11.441986 3.498389 8.941527 48 H 4.854202 7.586940 9.732339 3.503401 7.224495 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896612 2.497643 0.000000 16 C 3.176883 3.117258 1.397962 3.856927 4.507794 17 C 3.586202 3.662133 1.400478 3.651908 4.947125 18 C 3.693102 4.459647 5.944433 4.303326 2.231790 19 C 4.458001 4.424020 2.457947 4.878294 5.847117 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941081 2.548306 3.663141 6.170619 5.464748 22 C 3.934239 4.625565 6.236001 4.770284 2.452552 23 C 5.091409 5.112154 2.804804 5.214095 6.554169 24 C 4.957893 5.563964 7.076570 5.360067 3.595841 25 C 5.686743 3.495986 4.290465 6.627010 6.184583 26 C 6.194405 6.714462 8.378522 6.636030 4.748973 27 C 5.233978 5.791954 7.081820 5.410632 4.130384 28 C 7.386266 7.832953 9.479923 7.714780 5.997410 29 C 6.598499 7.055428 8.351331 6.685471 5.518910 30 C 7.568435 7.989988 9.476288 7.744371 6.327921 31 C 8.945428 9.309611 10.775919 9.054212 7.741596 32 H 1.093659 2.838214 2.639254 2.157247 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587047 34 H 2.781360 1.089329 2.839846 4.260678 3.137707 35 H 2.172721 4.201323 3.570769 1.090451 2.756848 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236625 2.422258 2.762344 3.796260 3.771561 39 H 3.774076 3.895028 2.132919 3.656858 4.977993 40 H 5.167467 5.105776 3.433306 5.655372 6.482979 41 H 5.645317 5.738287 3.432396 5.414085 7.059276 42 H 5.129775 2.887603 3.960047 6.446130 5.647555 43 H 4.968837 5.511731 7.240146 5.807233 3.512404 44 H 6.537439 4.479823 5.093922 7.346989 7.024443 45 H 6.384033 6.906537 8.651697 6.939510 4.881946 46 H 4.577292 5.181773 6.231814 4.653679 3.718300 47 H 8.327267 8.741142 10.466006 8.688284 6.895609 48 H 7.057959 7.474655 8.593899 7.015674 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669888 6.866498 0.000000 19 C 1.387567 2.790647 8.032032 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800900 4.352644 6.837762 4.569122 5.043401 22 C 6.691865 7.346470 1.374757 8.042660 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941563 7.844906 1.474387 9.298042 9.216258 25 C 4.952648 4.418291 7.270849 5.637829 5.159940 26 C 9.160855 9.208747 2.518006 10.530110 10.575911 27 C 8.135043 7.619916 2.489249 9.445296 8.997573 28 C 10.354924 10.202239 3.790253 11.718132 11.583957 29 C 9.456145 8.788648 3.771493 10.750173 10.157294 30 C 10.496202 10.022486 4.287725 11.826988 11.402486 31 C 11.842532 11.241081 5.720094 13.159601 12.612415 32 H 2.750740 3.857304 4.323177 3.978585 4.823994 33 H 4.149829 4.513289 3.628373 5.486151 5.771442 34 H 2.902044 4.139859 4.791175 4.181590 5.135332 35 H 4.588929 3.870989 4.121352 5.613339 5.026835 36 H 3.402006 3.024749 5.370347 4.186848 3.872566 37 H 4.571194 4.651743 4.315641 5.534683 5.600018 38 H 4.050795 2.940722 4.957543 5.114391 4.265024 39 H 3.355168 1.083172 6.667188 3.873757 2.151364 40 H 2.155750 3.873558 8.676210 1.082967 3.415448 41 H 3.845016 2.168451 8.975959 3.404313 1.083824 42 H 3.721619 4.830638 7.109791 4.414803 5.398655 43 H 7.612519 8.387923 2.218439 8.951155 9.636122 44 H 5.844304 4.979469 7.978427 6.428708 5.631606 45 H 9.289291 9.603521 2.749890 10.658829 10.943138 46 H 7.369387 6.657681 2.675478 8.636588 8.025446 47 H 11.288150 11.233563 4.665551 12.659241 12.613421 48 H 9.790292 8.865470 4.638583 11.031538 10.203242 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116593 8.889543 0.000000 24 C 7.804305 2.546449 9.844818 0.000000 25 C 2.096058 7.722290 5.704811 7.931753 0.000000 26 C 8.866440 3.040588 11.151278 1.406466 9.065474 27 C 7.928726 3.785777 9.802043 1.406135 7.695598 28 C 9.885563 4.426587 12.256477 2.431518 9.867165 29 C 9.051150 4.970839 11.038165 2.431243 8.620530 30 C 9.976753 5.237713 12.213622 2.813532 9.671272 31 C 11.193329 6.646524 13.486262 4.245917 10.733940 32 H 4.986681 4.229907 4.847642 5.704626 6.082913 33 H 3.212807 3.871121 6.152574 4.633058 3.882066 34 H 2.658149 4.642354 5.125875 6.040114 4.151326 35 H 6.441962 4.883769 5.769504 4.927685 6.570755 36 H 6.205533 5.795620 4.359814 6.424046 6.645257 37 H 7.051433 4.633137 5.967354 5.385286 7.643519 38 H 3.709966 5.718068 5.167904 5.629195 3.182080 39 H 4.733812 7.337596 3.378697 7.476985 4.359051 40 H 5.075422 8.535153 2.164662 10.006485 6.379546 41 H 5.829384 9.484966 2.145790 9.896382 5.632466 42 H 1.080850 6.991690 5.196263 8.194218 3.154959 43 H 7.673280 1.079819 9.861365 2.953570 8.536805 44 H 3.140449 8.543303 6.307217 8.497089 1.081040 45 H 9.046888 2.744148 11.396698 2.166607 9.473559 46 H 7.308822 4.047835 8.896047 2.148702 6.968545 47 H 10.748552 5.087279 13.247581 3.414328 10.789998 48 H 9.353609 5.911641 11.188433 3.414062 8.691010 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404971 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733632 4.909792 6.823683 6.145397 7.008900 34 H 7.083200 6.476369 8.293747 7.780475 8.610061 35 H 6.262566 4.725532 7.206755 5.914069 7.064966 36 H 7.717626 6.398431 8.780444 7.641860 8.755378 37 H 6.541046 5.591896 7.645932 6.848158 7.787935 38 H 6.965587 5.254144 7.809373 6.323626 7.537071 39 H 8.870155 7.072742 9.756060 8.149011 9.442415 40 H 11.179348 10.263178 12.416467 11.595526 12.615826 41 H 11.280764 9.549393 12.217302 10.632503 11.929672 42 H 9.188332 8.482232 10.289085 9.661921 10.512507 43 H 2.932050 4.329678 4.271318 5.333233 5.317430 44 H 9.627891 8.110070 10.315989 8.910195 9.992699 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324196 3.271140 0.000000 34 H 9.969285 2.632002 1.779506 0.000000 35 H 8.310310 3.063919 4.262852 4.761370 0.000000 36 H 10.038574 2.504685 4.730625 4.559517 1.776004 37 H 9.102764 2.483430 4.864427 4.903144 1.774367 38 H 8.700175 4.050710 2.602132 3.472969 3.491862 39 H 10.592180 4.314121 4.552820 4.598601 3.559430 40 H 13.975277 4.506076 6.160860 4.660339 6.484497 41 H 13.077552 5.801478 6.627302 6.136240 5.586591 42 H 11.776150 4.948301 3.598870 2.560377 6.873851 43 H 6.655947 5.164323 4.722179 5.433226 5.936487 44 H 10.955824 7.016600 4.777118 5.203772 7.172626 45 H 4.590950 6.867874 5.948267 7.113274 6.724873 46 H 4.608234 5.582587 4.415878 5.965836 3.871682 47 H 2.679506 8.980835 7.715759 9.136429 8.224868 48 H 2.681522 8.061399 6.627419 8.296559 6.131068 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003036 4.830392 0.000000 39 H 3.164185 4.713442 2.454634 0.000000 40 H 4.993428 6.183439 6.090260 4.956631 0.000000 41 H 4.535133 6.302392 4.815642 2.503486 4.302640 42 H 6.467758 7.226499 4.536982 5.388227 4.703642 43 H 6.827653 5.588286 6.718537 8.400805 9.375081 44 H 7.335237 8.394378 3.709959 4.758054 7.205006 45 H 8.026164 6.748389 7.500507 9.376267 11.218923 46 H 5.569748 4.982403 4.337233 6.054038 9.507596 47 H 9.765329 8.558192 8.841834 10.813935 13.319400 48 H 7.888266 7.263597 6.398472 8.119457 11.935403 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531269 7.666845 0.000000 44 H 5.920343 4.170250 9.359243 0.000000 45 H 11.718160 9.246010 2.271322 10.118269 0.000000 46 H 8.531358 7.927017 4.798475 7.359567 4.300288 47 H 13.268178 11.104812 4.721838 11.245028 2.456555 48 H 10.575613 10.055105 6.354239 8.860035 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694284 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6563012263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3164 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000334 -0.000000447 -0.000000521 2 9 0.000000271 -0.000000826 -0.000000319 3 9 0.000000156 -0.000000081 -0.000000096 4 8 0.000000088 0.000000477 0.000000097 5 7 -0.000000144 -0.000000428 0.000000606 6 7 0.000000358 0.000000333 -0.000000573 7 7 -0.000000108 0.000000028 0.000000848 8 7 -0.000000292 -0.000000553 0.000001415 9 7 0.000000028 0.000001251 0.000000042 10 6 0.000000046 -0.000000014 -0.000000125 11 6 0.000000080 -0.000000172 -0.000000547 12 6 -0.000000091 -0.000000515 0.000000356 13 6 0.000000044 -0.000000093 0.000000273 14 6 0.000000097 0.000000210 -0.000000775 15 6 -0.000000126 -0.000000627 -0.000000215 16 6 -0.000000011 -0.000000496 0.000000023 17 6 -0.000000168 0.000000306 -0.000000185 18 6 0.000000234 -0.000000157 0.000000004 19 6 0.000000088 -0.000000467 -0.000000275 20 6 -0.000000075 0.000000298 0.000000037 21 6 -0.000000331 -0.000000461 0.000001103 22 6 0.000000157 -0.000000763 -0.000000665 23 6 -0.000000066 -0.000000104 -0.000000066 24 6 0.000000046 0.000000161 -0.000000247 25 6 -0.000000301 -0.000000234 0.000001452 26 6 -0.000000038 -0.000000061 -0.000000312 27 6 -0.000000008 0.000000554 -0.000000020 28 6 0.000000045 0.000000230 -0.000000159 29 6 -0.000000137 0.000000871 -0.000000108 30 6 0.000000037 0.000000708 -0.000000085 31 6 -0.000000274 0.000000922 0.000000102 32 1 0.000000076 -0.000000453 -0.000000522 33 1 0.000000006 -0.000000424 0.000000361 34 1 -0.000000026 -0.000000824 0.000000292 35 1 0.000000137 0.000000566 -0.000000686 36 1 0.000000132 0.000000302 -0.000000815 37 1 0.000000256 0.000000162 -0.000001079 38 1 -0.000000118 0.000000431 0.000000434 39 1 -0.000000096 0.000000600 0.000000105 40 1 0.000000153 -0.000000775 -0.000000272 41 1 -0.000000055 0.000000611 0.000000080 42 1 -0.000000116 -0.000001049 0.000000905 43 1 0.000000087 -0.000000818 -0.000000668 44 1 -0.000000385 0.000000130 0.000001615 45 1 0.000000150 -0.000000350 -0.000000521 46 1 -0.000000072 0.000000718 -0.000000112 47 1 0.000000059 0.000000117 -0.000000272 48 1 -0.000000129 0.000001204 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001615 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000079 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 3.18D-12 DEPred=-1.11D-11 R=-2.87D-01 Trust test=-2.87D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-8.22595562D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 -0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 -0.00000 0.00000 -0.00000 -0.00000 2.93932 R18 2.91497 0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90973 0.00000 0.00000 -0.00000 -0.00000 2.90973 R20 2.85716 0.00000 0.00000 0.00000 0.00000 2.85716 R21 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 R24 2.64177 -0.00000 0.00000 -0.00000 -0.00000 2.64177 R25 2.64652 0.00000 0.00000 0.00000 0.00000 2.64652 R26 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R27 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R28 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R29 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R30 2.63543 0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 -0.00000 0.00000 -0.00000 -0.00000 2.59791 R33 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 0.00000 0.00000 1.87876 A3 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A4 1.90567 0.00000 0.00000 0.00000 0.00000 1.90567 A5 2.27730 0.00000 0.00000 -0.00000 -0.00000 2.27730 A6 1.96464 -0.00000 0.00000 -0.00000 -0.00000 1.96464 A7 1.79147 -0.00000 0.00000 -0.00000 -0.00000 1.79147 A8 1.79188 -0.00000 0.00000 -0.00000 -0.00000 1.79188 A9 1.87029 0.00000 0.00000 0.00000 0.00000 1.87030 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90826 -0.00000 0.00000 -0.00000 -0.00000 1.90826 A14 1.92918 -0.00000 0.00000 -0.00000 -0.00000 1.92918 A15 1.94298 0.00000 0.00000 0.00000 0.00000 1.94298 A16 1.97727 0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 -0.00000 0.00000 -0.00000 -0.00000 1.85254 A18 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A19 1.89935 -0.00000 0.00000 -0.00000 -0.00000 1.89935 A20 1.87042 -0.00000 0.00000 0.00000 0.00000 1.87042 A21 1.95483 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A22 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A23 1.87405 0.00000 0.00000 0.00000 0.00000 1.87405 A24 1.89339 0.00000 0.00000 -0.00000 -0.00000 1.89339 A25 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A26 1.90827 -0.00000 0.00000 0.00000 0.00000 1.90827 A27 2.14750 -0.00000 0.00000 -0.00000 -0.00000 2.14750 A28 2.10825 0.00000 0.00000 0.00000 0.00000 2.10825 A29 2.02741 0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92374 -0.00000 0.00000 0.00000 0.00000 1.92375 A31 1.93251 0.00000 0.00000 0.00000 0.00000 1.93251 A32 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A33 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A34 1.89688 0.00000 0.00000 -0.00000 -0.00000 1.89688 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A38 2.19657 0.00000 0.00000 -0.00000 -0.00000 2.19657 A39 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A40 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A41 2.16186 0.00000 0.00000 0.00000 0.00000 2.16186 A42 2.13301 -0.00000 0.00000 -0.00000 -0.00000 2.13301 A43 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A44 2.09423 0.00000 0.00000 -0.00000 -0.00000 2.09423 A45 1.99791 0.00000 0.00000 0.00000 0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 0.00000 0.00000 -0.00000 -0.00000 2.21070 A48 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 A49 2.11232 -0.00000 0.00000 0.00000 0.00000 2.11232 A50 2.12378 -0.00000 0.00000 -0.00000 -0.00000 2.12378 A51 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A52 2.12176 -0.00000 0.00000 -0.00000 -0.00000 2.12176 A53 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A54 1.93071 -0.00000 0.00000 -0.00000 -0.00000 1.93071 A55 2.14372 0.00000 0.00000 -0.00000 -0.00000 2.14372 A56 2.20874 0.00000 0.00000 0.00000 0.00000 2.20874 A57 1.92771 0.00000 0.00000 0.00000 0.00000 1.92771 A58 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A59 2.25020 -0.00000 0.00000 -0.00000 -0.00000 2.25020 A60 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 A61 2.08558 -0.00000 0.00000 0.00000 0.00000 2.08558 A62 2.12819 0.00000 0.00000 -0.00000 -0.00000 2.12819 A63 2.12664 0.00000 0.00000 -0.00000 -0.00000 2.12664 A64 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A65 2.06989 0.00000 0.00000 0.00000 0.00000 2.06989 A66 2.00501 0.00000 0.00000 0.00000 0.00000 2.00501 A67 2.12277 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A68 2.15540 -0.00000 0.00000 -0.00000 -0.00000 2.15540 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A71 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A72 2.10990 0.00000 0.00000 -0.00000 -0.00000 2.10990 A73 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A74 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A75 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A76 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A77 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A78 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A79 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A80 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A81 2.08698 -0.00000 0.00000 0.00000 0.00000 2.08698 A82 2.09656 0.00000 0.00000 -0.00000 -0.00000 2.09656 A83 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A84 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D1 0.00624 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D2 3.11634 -0.00000 0.00000 -0.00000 -0.00000 3.11634 D3 -0.00389 0.00000 0.00000 0.00001 0.00001 -0.00389 D4 3.13391 0.00000 0.00000 -0.00000 -0.00000 3.13391 D5 -2.78352 -0.00000 0.00000 -0.00000 -0.00000 -2.78353 D6 -0.70596 0.00000 0.00000 -0.00000 -0.00000 -0.70597 D7 1.42038 0.00000 0.00000 -0.00000 -0.00000 1.42038 D8 3.11851 -0.00000 0.00000 -0.00000 -0.00000 3.11851 D9 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D10 -0.99645 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 0.000203 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.714191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801132 2.573673 2 9 0 -3.571803 -1.088426 1.762077 3 9 0 -7.055755 -1.114365 -1.388140 4 8 0 -0.881492 0.248942 -1.298834 5 7 0 -2.097700 2.061161 0.693421 6 7 0 1.545452 -1.031309 0.247034 7 7 0 -1.780927 2.763222 -0.430104 8 7 0 -3.429277 3.811262 0.714012 9 7 0 8.644194 1.043170 -1.642076 10 6 0 -1.567084 -0.226783 -0.158143 11 6 0 -0.895875 -1.588487 0.252277 12 6 0 -1.417775 0.807719 0.993746 13 6 0 -3.056455 -0.467854 -0.479199 14 6 0 -0.813844 -2.555118 -0.943448 15 6 0 0.473757 -1.417733 0.869468 16 6 0 -3.985246 -0.883651 0.479320 17 6 0 -3.549059 -0.283567 -1.777167 18 6 0 2.657255 -1.002417 1.071299 19 6 0 -5.327662 -1.107733 0.209044 20 6 0 -4.888880 -0.495681 -2.100923 21 6 0 -3.082342 2.703245 1.354388 22 6 0 2.414600 -1.387431 2.368541 23 6 0 -5.757330 -0.904324 -1.097016 24 6 0 3.950186 -0.573004 0.507604 25 6 0 -2.610178 3.797925 -0.369617 26 6 0 5.138501 -0.616857 1.258690 27 6 0 4.007934 -0.103690 -0.816641 28 6 0 6.344648 -0.202571 0.711584 29 6 0 5.210073 0.312452 -1.373777 30 6 0 6.390330 0.267277 -0.612924 31 6 0 7.633472 0.695267 -1.181391 32 1 0 -1.542248 -2.027662 1.017402 33 1 0 -0.355616 1.018417 1.134286 34 1 0 -1.835897 0.425663 1.924254 35 1 0 -0.157220 -2.147939 -1.712951 36 1 0 -1.803878 -2.721146 -1.375102 37 1 0 -0.415025 -3.519413 -0.617062 38 1 0 -1.049492 1.210158 -1.366286 39 1 0 -2.849505 0.027222 -2.543520 40 1 0 -6.008117 -1.427822 0.988365 41 1 0 -5.258939 -0.349828 -3.109119 42 1 0 -3.501927 2.336906 2.280661 43 1 0 3.102665 -1.446894 3.198625 44 1 0 -2.616109 4.564907 -1.131424 45 1 0 5.127393 -0.983441 2.279583 46 1 0 3.094376 -0.069914 -1.398022 47 1 0 7.254733 -0.242013 1.300104 48 1 0 5.242794 0.674102 -2.395793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456566 0.000000 3 F 8.782196 4.697070 0.000000 4 O 4.676223 4.288998 6.323615 0.000000 5 N 5.154884 3.637981 6.244932 2.955060 0.000000 6 N 2.575969 5.337126 8.755652 3.149414 4.799499 7 N 6.022556 4.779967 6.616444 2.808074 1.362184 8 N 7.241511 5.012554 6.467781 4.820050 2.199176 9 N 9.388878 12.859337 15.849537 9.564900 11.039888 10 C 3.913955 2.906642 5.694401 1.413340 2.498280 11 C 2.854687 3.112901 6.392173 2.404640 3.867676 12 C 3.742958 2.970780 6.415185 2.419867 1.457260 13 C 5.059760 2.382019 4.151933 2.432296 2.947909 14 C 3.923030 4.132480 6.421446 2.827300 5.063364 15 C 1.768805 4.155929 7.866535 3.052219 4.329675 16 C 5.260092 1.363208 3.601203 3.752051 3.504367 17 C 6.303253 3.629678 3.624704 2.761935 3.702432 18 C 2.554503 6.267834 10.020176 4.439162 5.669030 19 C 6.559973 2.344211 2.353157 4.886992 4.550732 20 C 7.441396 4.124174 2.363510 4.154151 4.704943 21 C 6.039655 3.844808 6.154967 4.231659 1.348581 22 C 1.725638 6.024469 10.191901 5.195342 5.921120 23 C 7.526499 3.603448 1.347137 5.014434 5.039113 24 C 4.000753 7.643277 11.181129 5.223402 6.599264 25 C 7.163513 5.417127 6.703070 4.055500 2.099770 26 C 4.730119 8.737572 12.488118 6.597791 7.736531 27 C 4.997734 8.066716 11.124445 4.925784 6.651739 28 C 6.107511 10.011208 13.594522 7.514170 8.740598 29 C 6.318622 9.429602 12.348544 6.092357 7.793256 30 C 6.798875 10.330666 13.539095 7.304122 8.773324 31 C 8.227311 11.721934 14.801719 8.527462 10.003813 32 H 2.781434 2.357074 6.084365 3.314283 4.139077 33 H 3.353844 3.895737 7.470158 2.605515 2.077627 34 H 3.475200 2.309141 6.371072 3.366068 2.063576 35 H 4.395669 4.985756 6.983091 2.537932 5.222318 36 H 4.792829 3.953888 5.492187 3.110955 5.218772 37 H 3.807227 4.640609 7.104794 3.857837 5.974242 38 H 5.275996 4.629492 6.440425 0.978115 2.462791 39 H 6.519096 4.506057 4.508953 2.339119 3.896140 40 H 6.953437 2.578652 2.616023 5.858763 5.248939 41 H 8.398244 5.207735 2.602850 4.774694 5.501419 42 H 5.941733 3.465069 6.164500 4.902964 2.137105 43 H 2.458085 6.836717 11.150896 6.243117 6.754723 44 H 8.099236 6.422295 7.213216 4.654511 3.141266 45 H 4.460954 8.715208 12.723931 7.101446 7.999217 46 H 4.925313 7.447250 10.203731 3.989866 5.989429 47 H 6.807332 10.869393 14.586902 8.555330 9.650941 48 H 7.140768 9.904116 12.468692 6.236261 8.083936 6 7 8 9 10 6 N 0.000000 7 N 5.091343 0.000000 8 N 6.958196 2.263725 0.000000 9 N 7.633109 10.635346 12.608814 0.000000 10 C 3.240264 3.009954 4.531470 10.396396 0.000000 11 C 2.504106 4.492920 5.982358 10.076066 1.572642 12 C 3.566556 2.446062 3.625694 10.404144 1.555421 13 C 4.692808 3.474081 4.457979 11.854985 1.542537 14 C 3.050494 5.429872 7.079439 10.143482 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537542 4.357265 4.733539 12.950510 2.585602 17 C 5.532680 3.771445 4.794574 12.265965 2.559821 18 C 1.384325 6.010965 7.768207 6.884059 4.467458 19 C 6.873643 5.288869 5.296732 14.257131 3.879799 20 C 6.870256 4.803276 5.348276 13.628011 3.857594 21 C 6.048935 2.209456 1.325951 12.216640 3.628887 22 C 2.320137 6.531675 7.994672 7.797481 4.856444 23 C 7.426521 5.450454 5.562050 14.542823 4.347264 24 C 2.461847 6.697414 8.586086 5.409885 5.568066 25 C 6.400861 1.327376 1.358438 11.656273 4.163057 26 C 3.755692 7.883872 9.659800 4.843554 6.864725 27 C 2.838257 6.471437 8.542942 4.846807 5.615123 28 C 4.892331 8.724927 10.566006 3.518451 7.959430 29 C 4.226366 7.467989 9.551906 3.521239 6.906403 30 C 5.089077 8.545911 10.523558 2.596356 7.985698 31 C 6.487330 9.668080 11.648450 1.163970 9.303088 32 H 3.334678 5.010470 6.143773 10.966606 2.150741 33 H 2.933028 2.742840 4.174208 9.418353 2.165306 34 H 4.045906 3.318163 3.932662 11.087486 2.198709 35 H 2.826215 5.329317 7.218627 9.362323 2.845344 36 H 4.087161 5.565235 7.048310 11.108716 2.785482 37 H 3.283411 6.432118 8.037180 10.194963 3.518417 38 H 3.789553 1.955362 4.093502 9.699046 1.947386 39 H 5.312563 3.618574 5.026590 11.573672 2.720137 40 H 7.600210 6.119317 5.845826 15.090236 4.741281 41 H 7.617605 5.381893 5.939584 14.049547 4.727916 42 H 6.399730 3.239110 2.152532 12.829258 4.032850 43 H 3.362962 7.398798 8.745729 7.767969 5.879041 44 H 7.108893 2.106050 2.152872 11.809226 5.000802 45 H 4.118719 8.312928 9.932613 5.643975 7.164570 46 H 2.455536 5.721197 7.879230 5.665598 4.826087 47 H 5.858996 9.678233 11.442055 3.498388 8.941542 48 H 4.854204 7.586897 9.732291 3.503402 7.224480 11 12 13 14 15 11 C 0.000000 12 C 2.562023 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927611 3.098629 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176878 3.117254 1.397962 3.856924 4.507789 17 C 3.586201 3.662135 1.400478 3.651908 4.947125 18 C 3.693103 4.459650 5.944434 4.303326 2.231790 19 C 4.457996 4.424017 2.457947 4.878290 5.847112 20 C 4.761918 4.829534 2.447150 4.710302 6.199296 21 C 4.941078 2.548306 3.663139 6.170617 5.464746 22 C 3.934240 4.625565 6.236000 4.770284 2.452552 23 C 5.091406 5.112153 2.804804 5.214092 6.554165 24 C 4.957893 5.563968 7.076572 5.360066 3.595841 25 C 5.686741 3.495985 4.290460 6.627009 6.184583 26 C 6.194402 6.714489 8.378530 6.636013 4.748972 27 C 5.233980 5.791933 7.081813 5.410648 4.130385 28 C 7.386264 7.832977 9.479931 7.714766 5.997409 29 C 6.598501 7.055411 8.351326 6.685485 5.518911 30 C 7.568435 7.989992 9.476289 7.744371 6.327921 31 C 8.945428 9.309615 10.775921 9.054212 7.741596 32 H 1.093659 2.838210 2.639250 2.157247 2.111439 33 H 2.804597 1.091938 3.479493 4.158978 2.587047 34 H 2.781357 1.089330 2.839845 4.260676 3.137703 35 H 2.172721 4.201324 3.570769 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236627 2.422259 2.762345 3.796264 3.771564 39 H 3.774078 3.895032 2.132920 3.656860 4.977997 40 H 5.167462 5.105772 3.433306 5.655366 6.482972 41 H 5.645315 5.738288 3.432396 5.414084 7.059276 42 H 5.129771 2.887603 3.960044 6.446127 5.647552 43 H 4.968837 5.511729 7.240144 5.807234 3.512404 44 H 6.537437 4.479822 5.093916 7.346988 7.024444 45 H 6.384027 6.906581 8.651710 6.939480 4.881942 46 H 4.577297 5.181728 6.231799 4.653714 3.718302 47 H 8.327264 8.741178 10.466018 8.688262 6.895607 48 H 7.057962 7.474624 8.593889 7.015698 6.146659 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669885 6.866501 0.000000 19 C 1.387567 2.790647 8.032028 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800895 4.352644 6.837767 4.569117 5.043400 22 C 6.691859 7.346471 1.374756 8.042654 8.608841 23 C 2.371823 2.392572 8.690020 1.389886 1.388893 24 C 7.941561 7.844911 1.474387 9.298039 9.216262 25 C 4.952642 4.418289 7.270857 5.637823 5.159938 26 C 9.160859 9.208757 2.518005 10.530112 10.575918 27 C 8.135034 7.619915 2.489249 9.445289 8.997574 28 C 10.354928 10.202249 3.790253 11.718135 11.583966 29 C 9.456136 8.788649 3.771492 10.750167 10.157296 30 C 10.496200 10.022492 4.287724 11.826987 11.402492 31 C 11.842531 11.241088 5.720093 13.159601 12.612422 32 H 2.750733 3.857301 4.323177 3.978576 4.823988 33 H 4.149826 4.513291 3.628378 5.486149 5.771443 34 H 2.902040 4.139860 4.791175 4.181586 5.135331 35 H 4.588927 3.870991 4.121351 5.613338 5.026836 36 H 3.402004 3.024748 5.370346 4.186845 3.872564 37 H 4.571189 4.651742 4.315639 5.534677 5.600016 38 H 4.050796 2.940726 4.957548 5.114393 4.265029 39 H 3.355168 1.083173 6.667194 3.873757 2.151364 40 H 2.155750 3.873558 8.676204 1.082967 3.415447 41 H 3.845016 2.168451 8.975962 3.404313 1.083824 42 H 3.721614 4.830638 7.109793 4.414797 5.398654 43 H 7.612512 8.387924 2.218438 8.951147 9.636120 44 H 5.844297 4.979466 7.978436 6.428702 5.631604 45 H 9.289300 9.603533 2.749889 10.658834 10.943147 46 H 7.369371 6.657674 2.675478 8.636576 8.025442 47 H 11.288158 11.233576 4.665551 12.659247 12.613432 48 H 9.790280 8.865467 4.638582 11.031529 10.203242 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116591 8.889540 0.000000 24 C 7.804314 2.546449 9.844818 0.000000 25 C 2.096057 7.722293 5.704807 7.931766 0.000000 26 C 8.866482 3.040590 11.151283 1.406465 9.065523 27 C 7.928699 3.785774 9.802041 1.406135 7.695572 28 C 9.885602 4.426588 12.256483 2.431518 9.867212 29 C 9.051129 4.970836 11.038164 2.431243 8.620509 30 C 9.976762 5.237711 12.213625 2.813531 9.671288 31 C 11.193338 6.646522 13.486266 4.245916 10.733956 32 H 4.986675 4.229908 4.847635 5.704626 6.082907 33 H 3.212807 3.871122 6.152573 4.633064 3.882066 34 H 2.658149 4.642352 5.125872 6.040116 4.151326 35 H 6.441964 4.883770 5.769504 4.927684 6.570757 36 H 6.205531 5.795621 4.359811 6.424045 6.645255 37 H 7.051430 4.633136 5.967350 5.385283 7.643517 38 H 3.709968 5.718071 5.167908 5.629202 3.182079 39 H 4.733815 7.337601 3.378697 7.476994 4.359052 40 H 5.075416 8.535144 2.164661 10.006480 6.379540 41 H 5.829385 9.484966 2.145790 9.896387 5.632466 42 H 1.080850 6.991688 5.196259 8.194224 3.154959 43 H 7.673277 1.079819 9.861360 2.953569 8.536805 44 H 3.140449 8.543308 6.307213 8.497104 1.081039 45 H 9.046955 2.744151 11.396704 2.166606 9.473633 46 H 7.308764 4.047832 8.896040 2.148702 6.968481 47 H 10.748610 5.087280 13.247588 3.414328 10.790066 48 H 9.353565 5.911638 11.188430 3.414062 8.690962 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792602 1.388781 2.429248 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832349 6.153853 8.101088 7.535762 8.417275 33 H 5.733665 4.909766 6.823711 6.145377 7.008904 34 H 7.083223 6.476348 8.293767 7.780458 8.610063 35 H 6.262549 4.725551 7.206741 5.914084 7.064966 36 H 7.717611 6.398447 8.780431 7.641874 8.755378 37 H 6.541019 5.591919 7.645909 6.848178 7.787933 38 H 6.965611 5.254129 7.809396 6.323614 7.537077 39 H 8.870168 7.072745 9.756074 8.149016 9.442425 40 H 11.179348 10.263169 12.416467 11.595519 12.615822 41 H 11.280772 9.549397 12.217312 10.632509 11.929681 42 H 9.188369 8.482205 10.289120 9.661898 10.512514 43 H 2.932053 4.329673 4.271319 5.333229 5.317427 44 H 9.627943 8.110045 10.316040 8.910175 9.992717 45 H 1.084772 3.407896 2.133094 3.877269 3.394983 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324200 3.271139 0.000000 34 H 9.969286 2.631997 1.779506 0.000000 35 H 8.310310 3.063919 4.262854 4.761369 0.000000 36 H 10.038574 2.504685 4.730626 4.559515 1.776005 37 H 9.102763 2.483430 4.864427 4.903140 1.774367 38 H 8.700182 4.050710 2.602132 3.472970 3.491867 39 H 10.592190 4.314120 4.552824 4.598604 3.559434 40 H 13.975274 4.506066 6.160856 4.660333 6.484494 41 H 13.077562 5.801473 6.627304 6.136240 5.586593 42 H 11.776157 4.948294 3.598870 2.560377 6.873851 43 H 6.655945 5.164324 4.722178 5.433221 5.936488 44 H 10.955844 7.016594 4.777118 5.203772 7.172628 45 H 4.590951 6.867868 5.948321 7.113314 6.724843 46 H 4.608234 5.582592 4.415823 5.965795 3.871723 47 H 2.679506 8.980831 7.715801 9.136460 8.224846 48 H 2.681522 8.061403 6.627382 8.296529 6.131096 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830396 0.000000 39 H 3.164185 4.713444 2.454641 0.000000 40 H 4.993424 6.183431 6.090261 4.956631 0.000000 41 H 4.535131 6.302390 4.815648 2.503486 4.302640 42 H 6.467755 7.226495 4.536984 5.388229 4.703636 43 H 6.827654 5.588287 6.718538 8.400808 9.375071 44 H 7.335234 8.394377 3.709958 4.758053 7.205000 45 H 8.026136 6.748340 7.500543 9.376282 11.218926 46 H 5.569780 4.982453 4.337192 6.054034 9.507583 47 H 9.765309 8.558157 8.841866 10.813952 13.319403 48 H 7.888289 7.263633 6.398446 8.119457 11.935393 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531268 7.666840 0.000000 44 H 5.920342 4.170250 9.359244 0.000000 45 H 11.718168 9.246073 2.271332 10.118347 0.000000 46 H 8.531358 7.926960 4.798470 7.359502 4.300287 47 H 13.268189 11.104866 4.721841 11.245102 2.456556 48 H 10.575617 10.055062 6.354234 8.859985 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694290 0.0623815 0.0590897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6567500093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1629 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3317 2889. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000178 -0.000001117 -0.000000662 2 9 -0.000000020 -0.000000885 -0.000000055 3 9 -0.000000065 -0.000000096 -0.000000141 4 8 -0.000000228 0.000000183 0.000000172 5 7 -0.000000160 -0.000000408 0.000001026 6 7 -0.000000197 -0.000000246 -0.000000265 7 7 -0.000000333 0.000000005 0.000001047 8 7 -0.000000201 -0.000000512 0.000001312 9 7 -0.000000303 0.000001151 0.000000186 10 6 -0.000000023 -0.000000137 0.000000154 11 6 0.000000135 -0.000000119 -0.000000406 12 6 0.000000029 -0.000000366 0.000000302 13 6 -0.000000002 -0.000000066 -0.000000375 14 6 0.000000230 0.000000267 -0.000000790 15 6 0.000000322 0.000000127 -0.000000595 16 6 0.000000139 -0.000000431 -0.000000341 17 6 0.000000062 0.000000307 0.000000272 18 6 -0.000000022 -0.000000159 -0.000000586 19 6 0.000000044 -0.000000486 -0.000000107 20 6 -0.000000001 0.000000308 0.000000030 21 6 -0.000000058 -0.000000815 0.000000874 22 6 0.000000103 -0.000000434 -0.000000309 23 6 0.000000150 -0.000000065 -0.000000116 24 6 0.000000075 0.000000106 -0.000000297 25 6 -0.000000387 0.000000122 0.000001313 26 6 0.000000271 0.000000041 -0.000000328 27 6 -0.000000042 0.000000617 -0.000000300 28 6 0.000000000 0.000000299 -0.000000361 29 6 0.000000085 0.000000833 0.000000093 30 6 -0.000000054 0.000000689 -0.000000055 31 6 -0.000000031 0.000000982 0.000000003 32 1 0.000000301 -0.000000455 -0.000000633 33 1 -0.000000092 -0.000000362 0.000000391 34 1 0.000000054 -0.000000715 0.000000161 35 1 0.000000079 0.000000535 -0.000000647 36 1 0.000000191 0.000000321 -0.000000788 37 1 0.000000234 0.000000170 -0.000001128 38 1 -0.000000163 0.000000335 0.000000476 39 1 -0.000000059 0.000000623 0.000000157 40 1 0.000000116 -0.000000799 -0.000000231 41 1 -0.000000089 0.000000606 0.000000077 42 1 -0.000000116 -0.000000984 0.000000893 43 1 0.000000307 -0.000000792 -0.000000425 44 1 -0.000000393 0.000000192 0.000001587 45 1 0.000000112 -0.000000350 -0.000000362 46 1 -0.000000038 0.000000670 -0.000000063 47 1 0.000000013 0.000000145 -0.000000265 48 1 -0.000000152 0.000001162 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001587 RMS 0.000000474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000084 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -1.59D-11 DEPred=-1.71D-11 R= 9.28D-01 Trust test= 9.28D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-9.51104760D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 -0.00000 -0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64177 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 -0.00000 0.00000 -0.00000 -0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 0.00000 0.00000 0.00000 0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 -0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.888108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751896 -1.801163 2.573664 2 9 0 -3.571814 -1.088434 1.762076 3 9 0 -7.055757 -1.114345 -1.388151 4 8 0 -0.881494 0.248938 -1.298830 5 7 0 -2.097693 2.061157 0.693432 6 7 0 1.545449 -1.031315 0.247031 7 7 0 -1.780916 2.763221 -0.430091 8 7 0 -3.429263 3.811264 0.714028 9 7 0 8.644187 1.043182 -1.642080 10 6 0 -1.567086 -0.226788 -0.158138 11 6 0 -0.895876 -1.588494 0.252274 12 6 0 -1.417773 0.807711 0.993752 13 6 0 -3.056457 -0.467854 -0.479198 14 6 0 -0.813847 -2.555119 -0.943456 15 6 0 0.473756 -1.417744 0.869464 16 6 0 -3.985251 -0.883652 0.479318 17 6 0 -3.549057 -0.283559 -1.777164 18 6 0 2.657254 -1.002424 1.071295 19 6 0 -5.327668 -1.107728 0.209038 20 6 0 -4.888878 -0.495666 -2.100926 21 6 0 -3.082333 2.703243 1.354400 22 6 0 2.414602 -1.387449 2.368535 23 6 0 -5.757332 -0.904311 -1.097022 24 6 0 3.950183 -0.573004 0.507601 25 6 0 -2.610162 3.797928 -0.369600 26 6 0 5.138488 -0.616797 1.258707 27 6 0 4.007940 -0.103744 -0.816662 28 6 0 6.344634 -0.202508 0.711600 29 6 0 5.210078 0.312401 -1.373799 30 6 0 6.390325 0.267284 -0.612928 31 6 0 7.633465 0.695276 -1.181394 32 1 0 -1.542248 -2.027673 1.017399 33 1 0 -0.355613 1.018405 1.134293 34 1 0 -1.835897 0.425654 1.924259 35 1 0 -0.157224 -2.147936 -1.712957 36 1 0 -1.803882 -2.721145 -1.375109 37 1 0 -0.415028 -3.519416 -0.617075 38 1 0 -1.049490 1.210155 -1.366278 39 1 0 -2.849500 0.027233 -2.543514 40 1 0 -6.008126 -1.427817 0.988356 41 1 0 -5.258935 -0.349806 -3.109121 42 1 0 -3.501921 2.336902 2.280671 43 1 0 3.102668 -1.446922 3.198617 44 1 0 -2.616089 4.564913 -1.131404 45 1 0 5.127373 -0.983331 2.279618 46 1 0 3.094389 -0.070012 -1.398058 47 1 0 7.254710 -0.241903 1.300136 48 1 0 5.242806 0.674007 -2.395829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456582 0.000000 3 F 8.782206 4.697069 0.000000 4 O 4.676226 4.289001 6.323610 0.000000 5 N 5.154895 3.637988 6.244934 2.955061 0.000000 6 N 2.575969 5.337135 8.755653 3.149410 4.799494 7 N 6.022564 4.779975 6.616445 2.808075 1.362184 8 N 7.241524 5.012560 6.467784 4.820050 2.199176 9 N 9.388879 12.859344 15.849531 9.564896 11.039876 10 C 3.913959 2.906646 5.694401 1.413340 2.498281 11 C 2.854686 3.112909 6.392178 2.404639 3.867678 12 C 3.742968 2.970788 6.415187 2.419867 1.457261 13 C 5.059766 2.382020 4.151933 2.432294 2.947912 14 C 3.923026 4.132487 6.421451 2.827296 5.063365 15 C 1.768805 4.155940 7.866540 3.052217 4.329675 16 C 5.260103 1.363208 3.601203 3.752050 3.504372 17 C 6.303255 3.629678 3.624705 2.761929 3.702431 18 C 2.554503 6.267843 10.020179 4.439159 5.669023 19 C 6.559985 2.344210 2.353157 4.886990 4.550737 20 C 7.441401 4.124174 2.363510 4.154145 4.704943 21 C 6.039668 3.844815 6.154970 4.231658 1.348581 22 C 1.725638 6.024481 10.191907 5.195341 5.921119 23 C 7.526508 3.603447 1.347137 5.014429 5.039115 24 C 4.000754 7.643286 11.181129 5.223398 6.599253 25 C 7.163523 5.417135 6.703073 4.055501 2.099770 26 C 4.730119 8.737573 12.488115 6.597778 7.736490 27 C 4.997736 8.066733 11.124446 4.925793 6.651762 28 C 6.107512 10.011209 13.594517 7.514157 8.740560 29 C 6.318623 9.429617 12.348543 6.092364 7.793273 30 C 6.798876 10.330674 13.539092 7.304119 8.773312 31 C 8.227312 11.721942 14.801714 8.527458 10.003801 32 H 2.781433 2.357085 6.084375 3.314283 4.139083 33 H 3.353853 3.895745 7.470159 2.605517 2.077626 34 H 3.475214 2.309150 6.371075 3.366068 2.063575 35 H 4.395665 4.985762 6.983092 2.537927 5.222316 36 H 4.792826 3.953892 5.492192 3.110950 5.218773 37 H 3.807220 4.640617 7.104801 3.857833 5.974243 38 H 5.275999 4.629495 6.440421 0.978115 2.462791 39 H 6.519095 4.506057 4.508953 2.339111 3.896137 40 H 6.953451 2.578651 2.616024 5.858761 5.248943 41 H 8.398248 5.207735 2.602850 4.774687 5.501418 42 H 5.941749 3.465076 6.164504 4.902964 2.137105 43 H 2.458085 6.836730 11.150904 6.243117 6.754726 44 H 8.099245 6.422302 7.213220 4.654513 3.141267 45 H 4.460954 8.715202 12.723928 7.101426 7.999155 46 H 4.925316 7.447274 10.203735 3.989890 5.989484 47 H 6.807331 10.869390 14.586896 8.555312 9.650887 48 H 7.140770 9.904135 12.468691 6.236276 8.083974 6 7 8 9 10 6 N 0.000000 7 N 5.091336 0.000000 8 N 6.958190 2.263724 0.000000 9 N 7.633109 10.635329 12.608794 0.000000 10 C 3.240262 3.009956 4.531472 10.396393 0.000000 11 C 2.504106 4.492921 5.982361 10.076065 1.572642 12 C 3.566553 2.446062 3.625695 10.404138 1.555421 13 C 4.692807 3.474085 4.457984 11.854982 1.542537 14 C 3.050494 5.429872 7.079440 10.143482 2.570061 15 C 1.298182 4.924719 6.526885 8.894939 2.576699 16 C 5.537546 4.357270 4.733545 12.950510 2.585604 17 C 5.532676 3.771445 4.794576 12.265956 2.559820 18 C 1.384325 6.010956 7.768198 6.884059 4.467456 19 C 6.873647 5.288873 5.296738 14.257130 3.879800 20 C 6.870254 4.803276 5.348278 13.628002 3.857593 21 C 6.048930 2.209455 1.325951 12.216627 3.628888 22 C 2.320137 6.531672 7.994670 7.797482 4.856443 23 C 7.426521 5.450456 5.562054 14.542817 4.347264 24 C 2.461847 6.697400 8.586072 5.409885 5.568064 25 C 6.400854 1.327376 1.358438 11.656251 4.163060 26 C 3.755694 7.883826 9.659749 4.843554 6.864712 27 C 2.838255 6.471459 8.542967 4.846807 5.615132 28 C 4.892333 8.724883 10.565956 3.518451 7.959419 29 C 4.226365 7.468005 9.551925 3.521238 6.906410 30 C 5.089077 8.545895 10.523541 2.596356 7.985695 31 C 6.487330 9.668062 11.648431 1.163970 9.303085 32 H 3.334677 5.010475 6.143781 10.966605 2.150742 33 H 2.933023 2.742839 4.174207 9.418347 2.165306 34 H 4.045906 3.318163 3.932662 11.087482 2.198709 35 H 2.826215 5.329314 7.218625 9.362322 2.845343 36 H 4.087161 5.565236 7.048313 11.108715 2.785481 37 H 3.283413 6.432118 8.037183 10.194965 3.518417 38 H 3.789547 1.955363 4.093502 9.699037 1.947386 39 H 5.312556 3.618572 5.026589 11.573659 2.720134 40 H 7.600215 6.119322 5.845833 15.090238 4.741282 41 H 7.617602 5.381891 5.939585 14.049534 4.727915 42 H 6.399728 3.239110 2.152531 12.829248 4.032851 43 H 3.362963 7.398798 8.745731 7.767972 5.879042 44 H 7.108885 2.106050 2.152872 11.809199 5.000805 45 H 4.118724 8.312860 9.932534 5.643974 7.164551 46 H 2.455532 5.721256 7.879292 5.665598 4.826109 47 H 5.858998 9.678171 11.441982 3.498388 8.941526 48 H 4.854202 7.586936 9.732335 3.503401 7.224494 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545964 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896612 2.497643 0.000000 16 C 3.176884 3.117258 1.397962 3.856928 4.507795 17 C 3.586202 3.662133 1.400478 3.651908 4.947125 18 C 3.693103 4.459647 5.944433 4.303327 2.231790 19 C 4.458002 4.424020 2.457947 4.878295 5.847118 20 C 4.761920 4.829533 2.447150 4.710304 6.199297 21 C 4.941081 2.548307 3.663142 6.170619 5.464748 22 C 3.934239 4.625565 6.236002 4.770284 2.452552 23 C 5.091410 5.112155 2.804804 5.214096 6.554169 24 C 4.957893 5.563962 7.076570 5.360068 3.595841 25 C 5.686743 3.495986 4.290465 6.627010 6.184583 26 C 6.194405 6.714461 8.378521 6.636030 4.748974 27 C 5.233978 5.791953 7.081819 5.410632 4.130384 28 C 7.386266 7.832951 9.479922 7.714781 5.997410 29 C 6.598499 7.055426 8.351330 6.685472 5.518910 30 C 7.568435 7.989986 9.476287 7.744372 6.327922 31 C 8.945428 9.309609 10.775917 9.054212 7.741596 32 H 1.093659 2.838214 2.639254 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587047 34 H 2.781360 1.089330 2.839847 4.260678 3.137707 35 H 2.172721 4.201322 3.570769 1.090451 2.756848 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236625 2.422258 2.762344 3.796260 3.771561 39 H 3.774076 3.895028 2.132919 3.656858 4.977992 40 H 5.167468 5.105777 3.433306 5.655373 6.482980 41 H 5.645317 5.738287 3.432396 5.414085 7.059276 42 H 5.129775 2.887603 3.960047 6.446130 5.647555 43 H 4.968837 5.511732 7.240146 5.807233 3.512404 44 H 6.537439 4.479823 5.093922 7.346989 7.024443 45 H 6.384033 6.906535 8.651697 6.939511 4.881946 46 H 4.577292 5.181772 6.231813 4.653679 3.718300 47 H 8.327267 8.741140 10.466005 8.688284 6.895609 48 H 7.057959 7.474654 8.593898 7.015674 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669889 6.866497 0.000000 19 C 1.387567 2.790647 8.032032 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800901 4.352644 6.837761 4.569122 5.043401 22 C 6.691866 7.346470 1.374757 8.042661 8.608842 23 C 2.371823 2.392572 8.690021 1.389886 1.388893 24 C 7.941563 7.844905 1.474388 9.298042 9.216257 25 C 4.952648 4.418291 7.270848 5.637829 5.159940 26 C 9.160856 9.208746 2.518006 10.530111 10.575910 27 C 8.135043 7.619915 2.489249 9.445296 8.997572 28 C 10.354924 10.202237 3.790253 11.718132 11.583956 29 C 9.456144 8.788647 3.771493 10.750173 10.157293 30 C 10.496201 10.022484 4.287725 11.826988 11.402484 31 C 11.842532 11.241080 5.720094 13.159601 12.612413 32 H 2.750742 3.857305 4.323177 3.978586 4.823995 33 H 4.149830 4.513289 3.628372 5.486152 5.771442 34 H 2.902045 4.139860 4.791175 4.181591 5.135332 35 H 4.588930 3.870989 4.121352 5.613340 5.026835 36 H 3.402007 3.024749 5.370347 4.186849 3.872566 37 H 4.571195 4.651743 4.315642 5.534684 5.600019 38 H 4.050795 2.940721 4.957541 5.114391 4.265024 39 H 3.355168 1.083172 6.667186 3.873757 2.151364 40 H 2.155750 3.873558 8.676211 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721619 4.830638 7.109790 4.414803 5.398655 43 H 7.612520 8.387924 2.218439 8.951156 9.636122 44 H 5.844304 4.979469 7.978425 6.428709 5.631607 45 H 9.289292 9.603520 2.749891 10.658830 10.943138 46 H 7.369387 6.657680 2.675478 8.636588 8.025445 47 H 11.288150 11.233561 4.665551 12.659241 12.613420 48 H 9.790292 8.865468 4.638583 11.031537 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116593 8.889544 0.000000 24 C 7.804304 2.546450 9.844817 0.000000 25 C 2.096058 7.722290 5.704811 7.931750 0.000000 26 C 8.866438 3.040589 11.151278 1.406466 9.065471 27 C 7.928724 3.785777 9.802043 1.406135 7.695595 28 C 9.885560 4.426587 12.256477 2.431518 9.867161 29 C 9.051148 4.970839 11.038164 2.431243 8.620526 30 C 9.976750 5.237713 12.213621 2.813532 9.671268 31 C 11.193325 6.646524 13.486261 4.245916 10.733935 32 H 4.986682 4.229907 4.847644 5.704626 6.082913 33 H 3.212807 3.871121 6.152574 4.633056 3.882066 34 H 2.658149 4.642355 5.125875 6.040113 4.151326 35 H 6.441962 4.883769 5.769505 4.927685 6.570754 36 H 6.205533 5.795620 4.359815 6.424046 6.645257 37 H 7.051433 4.633137 5.967355 5.385287 7.643519 38 H 3.709966 5.718068 5.167904 5.629193 3.182080 39 H 4.733812 7.337596 3.378697 7.476984 4.359051 40 H 5.075422 8.535154 2.164662 10.006486 6.379547 41 H 5.829384 9.484966 2.145790 9.896381 5.632466 42 H 1.080850 6.991691 5.196263 8.194216 3.154959 43 H 7.673282 1.079819 9.861366 2.953570 8.536806 44 H 3.140449 8.543303 6.307217 8.497086 1.081039 45 H 9.046886 2.744148 11.396699 2.166607 9.473555 46 H 7.308821 4.047835 8.896046 2.148702 6.968543 47 H 10.748549 5.087279 13.247580 3.414328 10.789994 48 H 9.353606 5.911641 11.188432 3.414062 8.691006 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417275 33 H 5.733630 4.909791 6.823681 6.145396 7.008898 34 H 7.083199 6.476368 8.293746 7.780474 8.610060 35 H 6.262566 4.725532 7.206756 5.914069 7.064966 36 H 7.717627 6.398431 8.780444 7.641860 8.755378 37 H 6.541048 5.591896 7.645934 6.848158 7.787936 38 H 6.965585 5.254142 7.809371 6.323623 7.537068 39 H 8.870153 7.072741 9.756058 8.149009 9.442413 40 H 11.179349 10.263179 12.416467 11.595526 12.615826 41 H 11.280763 9.549392 12.217300 10.632501 11.929671 42 H 9.188330 8.482230 10.289083 9.661919 10.512505 43 H 2.932050 4.329678 4.271318 5.333233 5.317430 44 H 9.627887 8.110067 10.315984 8.910191 9.992694 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396427 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324194 3.271141 0.000000 34 H 9.969283 2.632003 1.779506 0.000000 35 H 8.310310 3.063919 4.262852 4.761370 0.000000 36 H 10.038574 2.504685 4.730625 4.559517 1.776004 37 H 9.102765 2.483430 4.864426 4.903144 1.774367 38 H 8.700173 4.050710 2.602132 3.472969 3.491862 39 H 10.592177 4.314121 4.552819 4.598601 3.559429 40 H 13.975276 4.506077 6.160860 4.660339 6.484498 41 H 13.077550 5.801479 6.627302 6.136240 5.586591 42 H 11.776148 4.948302 3.598870 2.560378 6.873851 43 H 6.655947 5.164323 4.722180 5.433227 5.936487 44 H 10.955818 7.016600 4.777118 5.203772 7.172626 45 H 4.590950 6.867874 5.948265 7.113273 6.724873 46 H 4.608234 5.582587 4.415877 5.965836 3.871681 47 H 2.679506 8.980835 7.715757 9.136427 8.224868 48 H 2.681522 8.061399 6.627418 8.296558 6.131068 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003036 4.830392 0.000000 39 H 3.164185 4.713442 2.454633 0.000000 40 H 4.993429 6.183440 6.090260 4.956631 0.000000 41 H 4.535133 6.302392 4.815641 2.503486 4.302640 42 H 6.467758 7.226500 4.536982 5.388226 4.703643 43 H 6.827653 5.588285 6.718537 8.400804 9.375083 44 H 7.335237 8.394378 3.709959 4.758054 7.205006 45 H 8.026165 6.748390 7.500505 9.376265 11.218924 46 H 5.569748 4.982403 4.337231 6.054036 9.507596 47 H 9.765330 8.558194 8.841832 10.813933 13.319400 48 H 7.888265 7.263598 6.398470 8.119455 11.935402 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666847 0.000000 44 H 5.920343 4.170250 9.359243 0.000000 45 H 11.718159 9.246008 2.271322 10.118265 0.000000 46 H 8.531357 7.927016 4.798476 7.359565 4.300288 47 H 13.268176 11.104809 4.721838 11.245023 2.456555 48 H 10.575610 10.055103 6.354239 8.860030 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694283 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6562799916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2150 1064. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000101 -0.000000471 -0.000000507 2 9 0.000000274 -0.000000801 -0.000000478 3 9 0.000000059 -0.000000098 -0.000000122 4 8 0.000000088 0.000000579 0.000000119 5 7 -0.000000171 -0.000000306 0.000000470 6 7 0.000000207 0.000000287 -0.000000278 7 7 -0.000000144 -0.000000037 0.000000974 8 7 -0.000000420 -0.000000454 0.000001494 9 7 0.000000025 0.000001249 0.000000041 10 6 0.000000032 -0.000000021 -0.000000142 11 6 0.000000148 -0.000000164 -0.000000422 12 6 -0.000000071 -0.000000505 0.000000389 13 6 -0.000000052 -0.000000106 0.000000316 14 6 0.000000098 0.000000230 -0.000000772 15 6 0.000000070 -0.000000594 -0.000000422 16 6 0.000000124 -0.000000483 0.000000106 17 6 -0.000000084 0.000000302 -0.000000125 18 6 0.000000235 -0.000000079 -0.000000402 19 6 0.000000156 -0.000000479 -0.000000184 20 6 -0.000000021 0.000000330 -0.000000047 21 6 -0.000000229 -0.000000617 0.000001149 22 6 0.000000255 -0.000000752 -0.000000659 23 6 -0.000000084 -0.000000106 -0.000000052 24 6 -0.000000020 0.000000178 -0.000000302 25 6 -0.000000163 -0.000000332 0.000001341 26 6 -0.000000094 -0.000000072 -0.000000316 27 6 0.000000021 0.000000545 0.000000031 28 6 0.000000101 0.000000249 -0.000000174 29 6 -0.000000204 0.000000848 -0.000000077 30 6 -0.000000054 0.000000700 -0.000000119 31 6 -0.000000232 0.000000935 0.000000095 32 1 0.000000059 -0.000000434 -0.000000559 33 1 -0.000000077 -0.000000442 0.000000352 34 1 -0.000000015 -0.000000815 0.000000262 35 1 0.000000114 0.000000540 -0.000000664 36 1 0.000000143 0.000000294 -0.000000817 37 1 0.000000250 0.000000173 -0.000001091 38 1 -0.000000101 0.000000358 0.000000437 39 1 -0.000000137 0.000000586 0.000000106 40 1 0.000000139 -0.000000776 -0.000000273 41 1 -0.000000069 0.000000613 0.000000062 42 1 -0.000000125 -0.000001037 0.000000898 43 1 0.000000173 -0.000000832 -0.000000547 44 1 -0.000000399 0.000000158 0.000001606 45 1 0.000000155 -0.000000358 -0.000000482 46 1 -0.000000017 0.000000705 -0.000000076 47 1 0.000000077 0.000000122 -0.000000251 48 1 -0.000000119 0.000001186 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001606 RMS 0.000000474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000087 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -7.73D-12 DEPred=-1.89D-11 R= 4.09D-01 Trust test= 4.09D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-9.91157133D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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0.00000 0.00001 0.00001 0.01177 D103 0.00400 -0.00000 0.00000 0.00000 0.00000 0.00400 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D105 3.13734 0.00000 0.00000 -0.00000 -0.00000 3.13734 D106 -0.00223 0.00000 0.00000 -0.00000 -0.00000 -0.00223 D107 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13289 -0.00000 0.00000 -0.00000 -0.00000 3.13288 D112 -0.00549 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D113 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D114 -3.13996 0.00000 0.00000 0.00000 0.00000 -3.13996 D115 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D117 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.392086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.801139 2.573670 2 9 0 -3.571801 -1.088428 1.762076 3 9 0 -7.055756 -1.114361 -1.388138 4 8 0 -0.881492 0.248943 -1.298835 5 7 0 -2.097698 2.061160 0.693423 6 7 0 1.545451 -1.031310 0.247032 7 7 0 -1.780925 2.763222 -0.430102 8 7 0 -3.429275 3.811261 0.714017 9 7 0 8.644194 1.043172 -1.642074 10 6 0 -1.567084 -0.226783 -0.158144 11 6 0 -0.895875 -1.588488 0.252274 12 6 0 -1.417774 0.807718 0.993746 13 6 0 -3.056456 -0.467853 -0.479200 14 6 0 -0.813845 -2.555117 -0.943452 15 6 0 0.473756 -1.417735 0.869465 16 6 0 -3.985245 -0.883651 0.479319 17 6 0 -3.549060 -0.283564 -1.777166 18 6 0 2.657255 -1.002418 1.071297 19 6 0 -5.327661 -1.107732 0.209045 20 6 0 -4.888881 -0.495676 -2.100922 21 6 0 -3.082340 2.703244 1.354392 22 6 0 2.414600 -1.387437 2.368538 23 6 0 -5.757330 -0.904321 -1.097015 24 6 0 3.950186 -0.573004 0.507603 25 6 0 -2.610176 3.797925 -0.369613 26 6 0 5.138497 -0.616839 1.258696 27 6 0 4.007937 -0.103707 -0.816647 28 6 0 6.344644 -0.202553 0.711591 29 6 0 5.210076 0.312436 -1.373783 30 6 0 6.390330 0.267278 -0.612924 31 6 0 7.633471 0.695268 -1.181389 32 1 0 -1.542249 -2.027663 1.017399 33 1 0 -0.355615 1.018415 1.134286 34 1 0 -1.835897 0.425660 1.924254 35 1 0 -0.157221 -2.147938 -1.712954 36 1 0 -1.803879 -2.721145 -1.375106 37 1 0 -0.415027 -3.519413 -0.617067 38 1 0 -1.049491 1.210159 -1.366286 39 1 0 -2.849507 0.027226 -2.543520 40 1 0 -6.008116 -1.427822 0.988366 41 1 0 -5.258942 -0.349822 -3.109117 42 1 0 -3.501925 2.336903 2.280664 43 1 0 3.102665 -1.446904 3.198622 44 1 0 -2.616107 4.564908 -1.131419 45 1 0 5.127386 -0.983408 2.279594 46 1 0 3.094382 -0.069944 -1.398033 47 1 0 7.254726 -0.241981 1.300116 48 1 0 5.242800 0.674072 -2.395803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456564 0.000000 3 F 8.782195 4.697070 0.000000 4 O 4.676224 4.288998 6.323615 0.000000 5 N 5.154885 3.637981 6.244931 2.955060 0.000000 6 N 2.575969 5.337123 8.755652 3.149413 4.799497 7 N 6.022557 4.779967 6.616443 2.808073 1.362184 8 N 7.241512 5.012554 6.467779 4.820050 2.199176 9 N 9.388878 12.859335 15.849538 9.564899 11.039887 10 C 3.913956 2.906642 5.694401 1.413340 2.498280 11 C 2.854686 3.112899 6.392174 2.404641 3.867676 12 C 3.742959 2.970780 6.415185 2.419867 1.457260 13 C 5.059760 2.382019 4.151933 2.432296 2.947909 14 C 3.923029 4.132479 6.421447 2.827300 5.063364 15 C 1.768805 4.155927 7.866535 3.052219 4.329675 16 C 5.260091 1.363207 3.601203 3.752051 3.504366 17 C 6.303253 3.629678 3.624705 2.761935 3.702431 18 C 2.554503 6.267831 10.020176 4.439162 5.669028 19 C 6.559972 2.344211 2.353157 4.886992 4.550732 20 C 7.441395 4.124174 2.363510 4.154151 4.704942 21 C 6.039656 3.844809 6.154966 4.231659 1.348581 22 C 1.725638 6.024467 10.191900 5.195342 5.921120 23 C 7.526499 3.603448 1.347137 5.014434 5.039112 24 C 4.000753 7.643275 11.181129 5.223401 6.599261 25 C 7.163514 5.417128 6.703069 4.055500 2.099770 26 C 4.730118 8.737567 12.488117 6.597788 7.736519 27 C 4.997735 8.066717 11.124447 4.925787 6.651747 28 C 6.107511 10.011203 13.594521 7.514167 8.740588 29 C 6.318622 9.429602 12.348546 6.092360 7.793263 30 C 6.798875 10.330664 13.539096 7.304122 8.773322 31 C 8.227311 11.721932 14.801720 8.527461 10.003812 32 H 2.781434 2.357072 6.084365 3.314283 4.139077 33 H 3.353845 3.895736 7.470157 2.605515 2.077627 34 H 3.475201 2.309140 6.371070 3.366068 2.063576 35 H 4.395668 4.985755 6.983092 2.537932 5.222318 36 H 4.792828 3.953887 5.492188 3.110954 5.218772 37 H 3.807225 4.640607 7.104795 3.857837 5.974242 38 H 5.275997 4.629492 6.440426 0.978115 2.462791 39 H 6.519097 4.506057 4.508953 2.339120 3.896139 40 H 6.953435 2.578652 2.616024 5.858763 5.248938 41 H 8.398244 5.207735 2.602850 4.774695 5.501418 42 H 5.941734 3.465070 6.164499 4.902964 2.137105 43 H 2.458085 6.836715 11.150896 6.243118 6.754725 44 H 8.099237 6.422295 7.213215 4.654511 3.141266 45 H 4.460954 8.715200 12.723928 7.101440 7.999198 46 H 4.925314 7.447254 10.203735 3.989874 5.989448 47 H 6.807331 10.869386 14.586900 8.555325 9.650926 48 H 7.140769 9.904118 12.468695 6.236267 8.083950 6 7 8 9 10 6 N 0.000000 7 N 5.091341 0.000000 8 N 6.958194 2.263725 0.000000 9 N 7.633109 10.635345 12.608812 0.000000 10 C 3.240263 3.009953 4.531470 10.396395 0.000000 11 C 2.504106 4.492919 5.982358 10.076066 1.572642 12 C 3.566554 2.446061 3.625694 10.404143 1.555421 13 C 4.692807 3.474080 4.457979 11.854985 1.542536 14 C 3.050495 5.429871 7.079439 10.143483 2.570062 15 C 1.298182 4.924720 6.526885 8.894939 2.576699 16 C 5.537541 4.357264 4.733539 12.950509 2.585602 17 C 5.532680 3.771444 4.794573 12.265966 2.559822 18 C 1.384325 6.010964 7.768205 6.884059 4.467457 19 C 6.873642 5.288868 5.296731 14.257130 3.879799 20 C 6.870257 4.803275 5.348274 13.628012 3.857594 21 C 6.048933 2.209456 1.325951 12.216638 3.628887 22 C 2.320137 6.531675 7.994672 7.797481 4.856444 23 C 7.426520 5.450453 5.562049 14.542824 4.347263 24 C 2.461847 6.697412 8.586083 5.409885 5.568066 25 C 6.400859 1.327376 1.358438 11.656271 4.163056 26 C 3.755692 7.883860 9.659786 4.843554 6.864721 27 C 2.838256 6.471447 8.542952 4.846807 5.615126 28 C 4.892332 8.724916 10.565993 3.518451 7.959427 29 C 4.226366 7.467997 9.551915 3.521238 6.906406 30 C 5.089077 8.545909 10.523556 2.596356 7.985697 31 C 6.487330 9.668078 11.648448 1.163970 9.303087 32 H 3.334678 5.010469 6.143773 10.966606 2.150741 33 H 2.933026 2.742840 4.174207 9.418351 2.165306 34 H 4.045904 3.318163 3.932661 11.087484 2.198709 35 H 2.826216 5.329317 7.218627 9.362324 2.845344 36 H 4.087161 5.565234 7.048310 11.108717 2.785482 37 H 3.283413 6.432117 8.037180 10.194965 3.518417 38 H 3.789551 1.955362 4.093502 9.699045 1.947386 39 H 5.312564 3.618573 5.026588 11.573673 2.720137 40 H 7.600208 6.119316 5.845826 15.090235 4.741280 41 H 7.617606 5.381892 5.939583 14.049549 4.727916 42 H 6.399728 3.239110 2.152532 12.829256 4.032850 43 H 3.362963 7.398800 8.745731 7.767970 5.879041 44 H 7.108892 2.106050 2.152872 11.809224 5.000801 45 H 4.118721 8.312909 9.932590 5.643975 7.164564 46 H 2.455535 5.721218 7.879251 5.665598 4.826095 47 H 5.858997 9.678217 11.442035 3.498388 8.941537 48 H 4.854204 7.586913 9.732308 3.503401 7.224485 11 12 13 14 15 11 C 0.000000 12 C 2.562022 0.000000 13 C 2.541453 2.545963 0.000000 14 C 1.539760 3.927610 3.098629 0.000000 15 C 1.511943 2.923350 3.896610 2.497643 0.000000 16 C 3.176878 3.117253 1.397962 3.856923 4.507788 17 C 3.586202 3.662134 1.400478 3.651908 4.947126 18 C 3.693102 4.459649 5.944433 4.303326 2.231790 19 C 4.457996 4.424016 2.457947 4.878290 5.847111 20 C 4.761919 4.829533 2.447150 4.710303 6.199296 21 C 4.941078 2.548306 3.663138 6.170617 5.464746 22 C 3.934239 4.625565 6.236000 4.770284 2.452552 23 C 5.091406 5.112152 2.804804 5.214092 6.554165 24 C 4.957893 5.563966 7.076571 5.360067 3.595841 25 C 5.686740 3.495985 4.290459 6.627009 6.184583 26 C 6.194403 6.714480 8.378527 6.636019 4.748972 27 C 5.233979 5.791939 7.081816 5.410645 4.130385 28 C 7.386265 7.832969 9.479929 7.714771 5.997409 29 C 6.598501 7.055416 8.351328 6.685482 5.518911 30 C 7.568435 7.989991 9.476289 7.744372 6.327921 31 C 8.945428 9.309614 10.775920 9.054213 7.741596 32 H 1.093659 2.838210 2.639249 2.157247 2.111439 33 H 2.804597 1.091937 3.479492 4.158978 2.587047 34 H 2.781357 1.089330 2.839845 4.260675 3.137703 35 H 2.172721 4.201324 3.570770 1.090451 2.756849 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724858 4.038338 1.093366 2.723373 38 H 3.236627 2.422259 2.762345 3.796264 3.771564 39 H 3.774079 3.895032 2.132920 3.656862 4.977997 40 H 5.167461 5.105771 3.433306 5.655366 6.482971 41 H 5.645316 5.738288 3.432396 5.414085 7.059276 42 H 5.129771 2.887603 3.960044 6.446128 5.647551 43 H 4.968837 5.511730 7.240144 5.807234 3.512404 44 H 6.537436 4.479822 5.093916 7.346988 7.024444 45 H 6.384028 6.906566 8.651705 6.939490 4.881943 46 H 4.577296 5.181742 6.231804 4.653705 3.718302 47 H 8.327265 8.741166 10.466014 8.688269 6.895607 48 H 7.057961 7.474634 8.593893 7.015692 6.146658 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669883 6.866501 0.000000 19 C 1.387567 2.790647 8.032027 0.000000 20 C 2.761291 1.394608 8.201459 2.429627 0.000000 21 C 3.800895 4.352643 6.837765 4.569116 5.043399 22 C 6.691858 7.346471 1.374756 8.042652 8.608841 23 C 2.371823 2.392572 8.690019 1.389886 1.388893 24 C 7.941559 7.844911 1.474387 9.298038 9.216262 25 C 4.952642 4.418288 7.270856 5.637823 5.159937 26 C 9.160856 9.208755 2.518005 10.530109 10.575917 27 C 8.135036 7.619918 2.489249 9.445290 8.997576 28 C 10.354924 10.202248 3.790253 11.718132 11.583965 29 C 9.456138 8.788652 3.771492 10.750169 10.157299 30 C 10.496199 10.022493 4.287724 11.826986 11.402493 31 C 11.842530 11.241089 5.720093 13.159600 12.612423 32 H 2.750732 3.857301 4.323177 3.978575 4.823988 33 H 4.149825 4.513291 3.628376 5.486148 5.771442 34 H 2.902039 4.139859 4.791174 4.181585 5.135330 35 H 4.588927 3.870993 4.121352 5.613338 5.026838 36 H 3.402004 3.024749 5.370347 4.186845 3.872565 37 H 4.571188 4.651743 4.315640 5.534676 5.600016 38 H 4.050796 2.940727 4.957547 5.114394 4.265030 39 H 3.355168 1.083172 6.667195 3.873757 2.151364 40 H 2.155750 3.873558 8.676202 1.082967 3.415448 41 H 3.845016 2.168451 8.975963 3.404313 1.083824 42 H 3.721614 4.830637 7.109791 4.414797 5.398653 43 H 7.612511 8.387924 2.218439 8.951146 9.636120 44 H 5.844297 4.979465 7.978435 6.428702 5.631602 45 H 9.289294 9.603531 2.749890 10.658829 10.943145 46 H 7.369375 6.657679 2.675478 8.636580 8.025446 47 H 11.288153 11.233574 4.665551 12.659243 12.613430 48 H 9.790283 8.865471 4.638582 11.031532 10.203246 21 22 23 24 25 21 C 0.000000 22 C 6.926652 0.000000 23 C 5.116589 8.889539 0.000000 24 C 7.804311 2.546449 9.844818 0.000000 25 C 2.096057 7.722294 5.704806 7.931764 0.000000 26 C 8.866469 3.040589 11.151281 1.406465 9.065509 27 C 7.928708 3.785775 9.802043 1.406135 7.695582 28 C 9.885590 4.426587 12.256481 2.431518 9.867200 29 C 9.051136 4.970837 11.038166 2.431243 8.620518 30 C 9.976760 5.237712 12.213625 2.813531 9.671286 31 C 11.193336 6.646523 13.486266 4.245916 10.733954 32 H 4.986675 4.229908 4.847634 5.704626 6.082906 33 H 3.212807 3.871122 6.152572 4.633062 3.882066 34 H 2.658149 4.642352 5.125871 6.040114 4.151326 35 H 6.441964 4.883770 5.769505 4.927685 6.570757 36 H 6.205531 5.795620 4.359812 6.424046 6.645254 37 H 7.051430 4.633136 5.967350 5.385285 7.643517 38 H 3.709968 5.718071 5.167909 5.629200 3.182079 39 H 4.733814 7.337602 3.378697 7.476995 4.359050 40 H 5.075415 8.535142 2.164661 10.006479 6.379540 41 H 5.829383 9.484967 2.145790 9.896388 5.632464 42 H 1.080850 6.991688 5.196258 8.194221 3.154959 43 H 7.673278 1.079819 9.861360 2.953570 8.536807 44 H 3.140449 8.543308 6.307212 8.497101 1.081039 45 H 9.046934 2.744149 11.396701 2.166607 9.473611 46 H 7.308783 4.047833 8.896044 2.148702 6.968503 47 H 10.748592 5.087279 13.247586 3.414328 10.790047 48 H 9.353580 5.911639 11.188433 3.414062 8.690980 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406118 1.404972 0.000000 31 C 3.728343 3.730402 2.459783 2.460980 1.432386 32 H 6.832350 6.153852 8.101088 7.535762 8.417275 33 H 5.733654 4.909774 6.823702 6.145383 7.008903 34 H 7.083215 6.476354 8.293760 7.780462 8.610061 35 H 6.262555 4.725547 7.206747 5.914081 7.064967 36 H 7.717616 6.398443 8.780436 7.641871 8.755379 37 H 6.541028 5.591914 7.645917 6.848173 7.787935 38 H 6.965604 5.254134 7.809390 6.323618 7.537076 39 H 8.870167 7.072749 9.756073 8.149019 9.442426 40 H 11.179344 10.263171 12.416464 11.595520 12.615821 41 H 11.280772 9.549400 12.217312 10.632512 11.929682 42 H 9.188356 8.482213 10.289108 9.661905 10.512511 43 H 2.932052 4.329675 4.271319 5.333230 5.317428 44 H 9.627929 8.110055 10.316028 8.910185 9.992715 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160150 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324198 3.271139 0.000000 34 H 9.969285 2.631997 1.779506 0.000000 35 H 8.310311 3.063919 4.262854 4.761369 0.000000 36 H 10.038575 2.504685 4.730626 4.559515 1.776004 37 H 9.102765 2.483430 4.864427 4.903140 1.774367 38 H 8.700180 4.050710 2.602131 3.472970 3.491867 39 H 10.592191 4.314121 4.552824 4.598603 3.559436 40 H 13.975273 4.506065 6.160855 4.660332 6.484494 41 H 13.077564 5.801473 6.627303 6.136239 5.586595 42 H 11.776155 4.948294 3.598869 2.560377 6.873851 43 H 6.655945 5.164324 4.722179 5.433222 5.936488 44 H 10.955841 7.016593 4.777118 5.203771 7.172628 45 H 4.590951 6.867869 5.948304 7.113300 6.724853 46 H 4.608234 5.582591 4.415840 5.965807 3.871712 47 H 2.679506 8.980832 7.715788 9.136449 8.224854 48 H 2.681522 8.061402 6.627394 8.296538 6.131089 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003040 4.830396 0.000000 39 H 3.164186 4.713445 2.454642 0.000000 40 H 4.993424 6.183430 6.090261 4.956631 0.000000 41 H 4.535132 6.302391 4.815649 2.503486 4.302640 42 H 6.467755 7.226495 4.536984 5.388228 4.703635 43 H 6.827654 5.588286 6.718539 8.400810 9.375069 44 H 7.335234 8.394376 3.709958 4.758051 7.204999 45 H 8.026145 6.748356 7.500532 9.376280 11.218920 46 H 5.569772 4.982439 4.337205 6.054039 9.507586 47 H 9.765316 8.558169 8.841856 10.813951 13.319398 48 H 7.888283 7.263624 6.398455 8.119462 11.935395 41 42 43 44 45 41 H 0.000000 42 H 6.273383 0.000000 43 H 10.531269 7.666841 0.000000 44 H 5.920340 4.170250 9.359246 0.000000 45 H 11.718167 9.246052 2.271328 10.118325 0.000000 46 H 8.531363 7.926978 4.798471 7.359525 4.300287 47 H 13.268189 11.104848 4.721840 11.245082 2.456556 48 H 10.575621 10.055076 6.354235 8.860004 4.961845 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694290 0.0623815 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6568723732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 370 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3163 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 A.U. after 4 cycles NFock= 4 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 0.000000284 -0.000001129 -0.000000634 2 9 -0.000000036 -0.000000912 0.000000058 3 9 0.000000037 -0.000000080 -0.000000112 4 8 -0.000000249 0.000000141 0.000000187 5 7 -0.000000072 -0.000000473 0.000000986 6 7 -0.000000063 -0.000000223 -0.000000363 7 7 -0.000000393 0.000000038 0.000001126 8 7 -0.000000178 -0.000000470 0.000001271 9 7 -0.000000277 0.000001158 0.000000174 10 6 -0.000000006 -0.000000103 0.000000127 11 6 0.000000119 -0.000000148 -0.000000474 12 6 -0.000000007 -0.000000326 0.000000313 13 6 0.000000077 -0.000000059 -0.000000380 14 6 0.000000221 0.000000269 -0.000000775 15 6 0.000000225 0.000000127 -0.000000538 16 6 0.000000023 -0.000000440 -0.000000409 17 6 0.000000016 0.000000305 0.000000231 18 6 -0.000000046 -0.000000219 -0.000000427 19 6 0.000000020 -0.000000481 -0.000000153 20 6 -0.000000031 0.000000290 0.000000078 21 6 -0.000000081 -0.000000808 0.000000874 22 6 0.000000137 -0.000000393 -0.000000314 23 6 0.000000119 -0.000000073 -0.000000127 24 6 0.000000108 0.000000096 -0.000000241 25 6 -0.000000405 0.000000163 0.000001263 26 6 0.000000230 0.000000032 -0.000000317 27 6 -0.000000071 0.000000593 -0.000000252 28 6 -0.000000026 0.000000259 -0.000000264 29 6 0.000000033 0.000000849 0.000000022 30 6 -0.000000032 0.000000685 -0.000000042 31 6 0.000000026 0.000001008 -0.000000026 32 1 0.000000297 -0.000000466 -0.000000622 33 1 -0.000000040 -0.000000366 0.000000396 34 1 0.000000068 -0.000000724 0.000000182 35 1 0.000000101 0.000000549 -0.000000669 36 1 0.000000178 0.000000321 -0.000000789 37 1 0.000000243 0.000000162 -0.000001120 38 1 -0.000000190 0.000000333 0.000000486 39 1 -0.000000040 0.000000637 0.000000139 40 1 0.000000119 -0.000000795 -0.000000242 41 1 -0.000000080 0.000000604 0.000000092 42 1 -0.000000119 -0.000001002 0.000000910 43 1 0.000000214 -0.000000782 -0.000000518 44 1 -0.000000396 0.000000186 0.000001599 45 1 0.000000121 -0.000000338 -0.000000415 46 1 -0.000000068 0.000000676 -0.000000088 47 1 0.000000024 0.000000147 -0.000000275 48 1 -0.000000137 0.000001179 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001599 RMS 0.000000474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000611 RMS 0.000000095 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 4.00D-11 DEPred=-1.39D-11 R=-2.87D+00 Trust test=-2.87D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.19185672D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 0.00000 0.00000 0.00000 0.00000 3.34256 R2 3.26098 -0.00000 0.00000 -0.00000 -0.00000 3.26098 R3 2.57609 0.00000 0.00000 0.00000 0.00000 2.57609 R4 2.54572 -0.00000 0.00000 0.00000 0.00000 2.54572 R5 2.67082 -0.00000 0.00000 -0.00000 -0.00000 2.67082 R6 1.84837 -0.00000 0.00000 -0.00000 -0.00000 1.84837 R7 2.57415 0.00000 0.00000 0.00000 0.00000 2.57415 R8 2.75382 0.00000 0.00000 0.00000 0.00000 2.75382 R9 2.54845 -0.00000 0.00000 -0.00000 -0.00000 2.54845 R10 2.45321 -0.00000 0.00000 -0.00000 -0.00000 2.45321 R11 2.61599 0.00000 0.00000 0.00000 0.00000 2.61599 R12 2.50838 0.00000 0.00000 0.00000 0.00000 2.50838 R13 2.50568 0.00000 0.00000 0.00000 0.00000 2.50568 R14 2.56708 -0.00000 0.00000 -0.00000 -0.00000 2.56708 R15 2.19959 -0.00000 0.00000 -0.00000 -0.00000 2.19959 R16 2.97186 0.00000 0.00000 0.00000 0.00000 2.97186 R17 2.93932 0.00000 0.00000 0.00000 0.00000 2.93932 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90973 -0.00000 0.00000 0.00000 0.00000 2.90973 R20 2.85716 -0.00000 0.00000 -0.00000 -0.00000 2.85716 R21 2.06672 -0.00000 0.00000 -0.00000 -0.00000 2.06672 R22 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R23 2.05853 -0.00000 0.00000 -0.00000 -0.00000 2.05853 R24 2.64176 0.00000 0.00000 0.00000 0.00000 2.64177 R25 2.64652 -0.00000 0.00000 -0.00000 -0.00000 2.64652 R26 2.06065 0.00000 0.00000 -0.00000 -0.00000 2.06065 R27 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R28 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R29 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R30 2.63543 -0.00000 0.00000 -0.00000 -0.00000 2.63543 R31 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R32 2.59791 0.00000 0.00000 0.00000 0.00000 2.59791 R33 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R34 2.62650 -0.00000 0.00000 -0.00000 -0.00000 2.62650 R35 2.04651 0.00000 0.00000 0.00000 0.00000 2.04651 R36 2.62463 -0.00000 0.00000 -0.00000 -0.00000 2.62463 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04251 0.00000 0.00000 0.00000 0.00000 2.04251 R39 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 R40 2.65783 0.00000 0.00000 0.00000 0.00000 2.65783 R41 2.65721 0.00000 0.00000 0.00000 0.00000 2.65721 R42 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 R43 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R44 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R45 2.62442 0.00000 0.00000 0.00000 0.00000 2.62442 R46 2.04731 0.00000 0.00000 -0.00000 -0.00000 2.04731 R47 2.65718 -0.00000 0.00000 -0.00000 -0.00000 2.65718 R48 2.04943 -0.00000 0.00000 -0.00000 -0.00000 2.04943 R49 2.65501 -0.00000 0.00000 -0.00000 -0.00000 2.65501 R50 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R51 2.70682 -0.00000 0.00000 -0.00000 -0.00000 2.70682 A1 1.55581 -0.00000 0.00000 -0.00000 -0.00000 1.55581 A2 1.87876 -0.00000 0.00000 -0.00000 -0.00000 1.87876 A3 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A4 1.90567 -0.00000 0.00000 -0.00000 -0.00000 1.90567 A5 2.27730 0.00000 0.00000 0.00000 0.00000 2.27730 A6 1.96464 0.00000 0.00000 0.00000 0.00000 1.96464 A7 1.79147 0.00000 0.00000 0.00000 0.00000 1.79147 A8 1.79188 0.00000 0.00000 0.00000 0.00000 1.79188 A9 1.87030 -0.00000 0.00000 -0.00000 -0.00000 1.87029 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A14 1.92918 0.00000 0.00000 0.00000 0.00000 1.92918 A15 1.94298 -0.00000 0.00000 -0.00000 -0.00000 1.94298 A16 1.97727 -0.00000 0.00000 -0.00000 -0.00000 1.97727 A17 1.85254 0.00000 0.00000 0.00000 0.00000 1.85254 A18 1.91733 -0.00000 0.00000 -0.00000 -0.00000 1.91733 A19 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A20 1.87042 -0.00000 0.00000 -0.00000 -0.00000 1.87041 A21 1.95483 0.00000 0.00000 0.00000 0.00000 1.95483 A22 1.89063 -0.00000 0.00000 -0.00000 -0.00000 1.89063 A23 1.87405 -0.00000 0.00000 -0.00000 -0.00000 1.87405 A24 1.89339 -0.00000 0.00000 0.00000 0.00000 1.89339 A25 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A26 1.90827 0.00000 0.00000 -0.00000 -0.00000 1.90827 A27 2.14750 0.00000 0.00000 0.00000 0.00000 2.14750 A28 2.10825 -0.00000 0.00000 -0.00000 -0.00000 2.10825 A29 2.02741 -0.00000 0.00000 -0.00000 -0.00000 2.02741 A30 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A31 1.93251 -0.00000 0.00000 -0.00000 -0.00000 1.93251 A32 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A33 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A34 1.89688 -0.00000 0.00000 0.00000 0.00000 1.89688 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.97868 0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A38 2.19657 -0.00000 0.00000 0.00000 0.00000 2.19657 A39 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A40 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 A41 2.16186 -0.00000 0.00000 -0.00000 -0.00000 2.16186 A42 2.13301 0.00000 0.00000 0.00000 0.00000 2.13301 A43 2.05591 -0.00000 0.00000 -0.00000 -0.00000 2.05591 A44 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A45 1.99791 0.00000 0.00000 -0.00000 -0.00000 1.99791 A46 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A47 2.21070 -0.00000 0.00000 0.00000 0.00000 2.21070 A48 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 A49 2.11232 0.00000 0.00000 -0.00000 -0.00000 2.11232 A50 2.12378 -0.00000 0.00000 0.00000 0.00000 2.12378 A51 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 A52 2.12176 -0.00000 0.00000 0.00000 0.00000 2.12176 A53 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A54 1.93071 0.00000 0.00000 0.00000 0.00000 1.93071 A55 2.14372 -0.00000 0.00000 0.00000 0.00000 2.14372 A56 2.20874 -0.00000 0.00000 -0.00000 -0.00000 2.20874 A57 1.92771 -0.00000 0.00000 -0.00000 -0.00000 1.92771 A58 2.10526 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.761104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751896 -1.801166 2.573663 2 9 0 -3.571815 -1.088435 1.762076 3 9 0 -7.055757 -1.114343 -1.388152 4 8 0 -0.881494 0.248938 -1.298829 5 7 0 -2.097692 2.061156 0.693433 6 7 0 1.545449 -1.031315 0.247031 7 7 0 -1.780914 2.763221 -0.430089 8 7 0 -3.429260 3.811264 0.714030 9 7 0 8.644186 1.043182 -1.642081 10 6 0 -1.567086 -0.226789 -0.158138 11 6 0 -0.895876 -1.588495 0.252274 12 6 0 -1.417773 0.807711 0.993753 13 6 0 -3.056457 -0.467855 -0.479197 14 6 0 -0.813847 -2.555119 -0.943456 15 6 0 0.473756 -1.417745 0.869463 16 6 0 -3.985252 -0.883653 0.479317 17 6 0 -3.549057 -0.283558 -1.777164 18 6 0 2.657254 -1.002424 1.071294 19 6 0 -5.327668 -1.107728 0.209037 20 6 0 -4.888878 -0.495664 -2.100926 21 6 0 -3.082332 2.703243 1.354402 22 6 0 2.414602 -1.387451 2.368534 23 6 0 -5.757332 -0.904310 -1.097024 24 6 0 3.950183 -0.573004 0.507601 25 6 0 -2.610160 3.797929 -0.369597 26 6 0 5.138486 -0.616789 1.258709 27 6 0 4.007941 -0.103751 -0.816665 28 6 0 6.344633 -0.202500 0.711602 29 6 0 5.210079 0.312394 -1.373802 30 6 0 6.390325 0.267284 -0.612928 31 6 0 7.633465 0.695276 -1.181395 32 1 0 -1.542248 -2.027674 1.017398 33 1 0 -0.355613 1.018404 1.134294 34 1 0 -1.835897 0.425653 1.924260 35 1 0 -0.157225 -2.147935 -1.712958 36 1 0 -1.803882 -2.721144 -1.375110 37 1 0 -0.415029 -3.519416 -0.617077 38 1 0 -1.049490 1.210155 -1.366277 39 1 0 -2.849500 0.027234 -2.543513 40 1 0 -6.008127 -1.427818 0.988354 41 1 0 -5.258934 -0.349804 -3.109121 42 1 0 -3.501920 2.336901 2.280672 43 1 0 3.102669 -1.446925 3.198616 44 1 0 -2.616086 4.564914 -1.131401 45 1 0 5.127371 -0.983317 2.279622 46 1 0 3.094391 -0.070025 -1.398062 47 1 0 7.254708 -0.241889 1.300140 48 1 0 5.242807 0.673995 -2.395834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456584 0.000000 3 F 8.782207 4.697069 0.000000 4 O 4.676226 4.289001 6.323610 0.000000 5 N 5.154896 3.637989 6.244935 2.955060 0.000000 6 N 2.575969 5.337136 8.755654 3.149410 4.799493 7 N 6.022565 4.779976 6.616446 2.808075 1.362184 8 N 7.241524 5.012562 6.467786 4.820050 2.199176 9 N 9.388879 12.859345 15.849530 9.564895 11.039875 10 C 3.913959 2.906647 5.694401 1.413339 2.498281 11 C 2.854686 3.112910 6.392179 2.404638 3.867678 12 C 3.742969 2.970789 6.415187 2.419867 1.457261 13 C 5.059766 2.382020 4.151933 2.432294 2.947913 14 C 3.923025 4.132488 6.421451 2.827296 5.063365 15 C 1.768805 4.155942 7.866540 3.052217 4.329675 16 C 5.260104 1.363208 3.601203 3.752050 3.504373 17 C 6.303256 3.629678 3.624704 2.761928 3.702431 18 C 2.554503 6.267845 10.020179 4.439159 5.669022 19 C 6.559986 2.344210 2.353157 4.886989 4.550738 20 C 7.441401 4.124174 2.363510 4.154144 4.704943 21 C 6.039669 3.844816 6.154971 4.231658 1.348581 22 C 1.725638 6.024483 10.191907 5.195341 5.921119 23 C 7.526509 3.603447 1.347137 5.014429 5.039116 24 C 4.000754 7.643287 11.181129 5.223398 6.599252 25 C 7.163523 5.417137 6.703075 4.055502 2.099771 26 C 4.730119 8.737573 12.488115 6.597776 7.736485 27 C 4.997736 8.066735 11.124446 4.925794 6.651765 28 C 6.107512 10.011210 13.594516 7.514156 8.740556 29 C 6.318624 9.429619 12.348543 6.092364 7.793276 30 C 6.798877 10.330675 13.539091 7.304118 8.773311 31 C 8.227312 11.721943 14.801713 8.527458 10.003800 32 H 2.781432 2.357087 6.084376 3.314282 4.139083 33 H 3.353853 3.895746 7.470159 2.605517 2.077626 34 H 3.475215 2.309151 6.371076 3.366068 2.063575 35 H 4.395665 4.985763 6.983091 2.537926 5.222316 36 H 4.792825 3.953892 5.492192 3.110950 5.218774 37 H 3.807220 4.640618 7.104802 3.857832 5.974243 38 H 5.276000 4.629495 6.440420 0.978115 2.462790 39 H 6.519095 4.506058 4.508953 2.339110 3.896136 40 H 6.953453 2.578651 2.616024 5.858761 5.248945 41 H 8.398248 5.207735 2.602850 4.774686 5.501418 42 H 5.941750 3.465077 6.164505 4.902963 2.137105 43 H 2.458085 6.836732 11.150905 6.243117 6.754726 44 H 8.099246 6.422304 7.213222 4.654513 3.141267 45 H 4.460954 8.715202 12.723928 7.101424 7.999147 46 H 4.925316 7.447277 10.203735 3.989893 5.989492 47 H 6.807331 10.869389 14.586895 8.555310 9.650880 48 H 7.140770 9.904138 12.468691 6.236278 8.083979 6 7 8 9 10 6 N 0.000000 7 N 5.091335 0.000000 8 N 6.958189 2.263724 0.000000 9 N 7.633109 10.635327 12.608792 0.000000 10 C 3.240262 3.009957 4.531473 10.396393 0.000000 11 C 2.504106 4.492921 5.982362 10.076065 1.572642 12 C 3.566552 2.446062 3.625695 10.404138 1.555421 13 C 4.692807 3.474086 4.457985 11.854981 1.542537 14 C 3.050494 5.429872 7.079441 10.143482 2.570061 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537546 4.357271 4.733547 12.950511 2.585604 17 C 5.532675 3.771446 4.794577 12.265955 2.559820 18 C 1.384325 6.010955 7.768197 6.884059 4.467456 19 C 6.873647 5.288874 5.296740 14.257130 3.879800 20 C 6.870254 4.803277 5.348280 13.628000 3.857593 21 C 6.048930 2.209455 1.325951 12.216625 3.628888 22 C 2.320137 6.531671 7.994670 7.797482 4.856443 23 C 7.426521 5.450457 5.562056 14.542817 4.347264 24 C 2.461847 6.697398 8.586071 5.409885 5.568063 25 C 6.400853 1.327376 1.358438 11.656249 4.163060 26 C 3.755695 7.883820 9.659742 4.843554 6.864711 27 C 2.838255 6.471462 8.542970 4.846807 5.615133 28 C 4.892333 8.724877 10.565950 3.518451 7.959418 29 C 4.226365 7.468007 9.551928 3.521238 6.906411 30 C 5.089077 8.545893 10.523539 2.596356 7.985695 31 C 6.487330 9.668060 11.648429 1.163970 9.303085 32 H 3.334677 5.010475 6.143781 10.966605 2.150742 33 H 2.933023 2.742839 4.174207 9.418347 2.165306 34 H 4.045906 3.318163 3.932662 11.087482 2.198709 35 H 2.826215 5.329313 7.218625 9.362322 2.845343 36 H 4.087161 5.565237 7.048314 11.108715 2.785481 37 H 3.283413 6.432118 8.037183 10.194965 3.518417 38 H 3.789546 1.955363 4.093501 9.699036 1.947386 39 H 5.312555 3.618572 5.026589 11.573657 2.720134 40 H 7.600216 6.119323 5.845835 15.090238 4.741282 41 H 7.617601 5.381892 5.939586 14.049532 4.727915 42 H 6.399728 3.239110 2.152531 12.829247 4.032851 43 H 3.362963 7.398798 8.745731 7.767972 5.879042 44 H 7.108884 2.106050 2.152872 11.809196 5.000806 45 H 4.118725 8.312851 9.932524 5.643974 7.164549 46 H 2.455531 5.721264 7.879300 5.665598 4.826112 47 H 5.858999 9.678163 11.441973 3.498388 8.941524 48 H 4.854202 7.586942 9.732342 3.503401 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545965 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896612 2.497643 0.000000 16 C 3.176884 3.117259 1.397962 3.856928 4.507796 17 C 3.586202 3.662133 1.400478 3.651908 4.947124 18 C 3.693103 4.459646 5.944433 4.303327 2.231790 19 C 4.458002 4.424021 2.457947 4.878295 5.847119 20 C 4.761921 4.829533 2.447150 4.710304 6.199297 21 C 4.941081 2.548306 3.663142 6.170619 5.464748 22 C 3.934239 4.625565 6.236002 4.770284 2.452552 23 C 5.091410 5.112155 2.804804 5.214096 6.554170 24 C 4.957893 5.563962 7.076570 5.360068 3.595841 25 C 5.686743 3.495986 4.290466 6.627011 6.184583 26 C 6.194405 6.714457 8.378520 6.636033 4.748974 27 C 5.233977 5.791956 7.081820 5.410630 4.130384 28 C 7.386267 7.832948 9.479921 7.714782 5.997410 29 C 6.598499 7.055429 8.351330 6.685470 5.518910 30 C 7.568435 7.989986 9.476286 7.744372 6.327921 31 C 8.945428 9.309609 10.775917 9.054212 7.741596 32 H 1.093659 2.838214 2.639255 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781360 1.089329 2.839847 4.260679 3.137708 35 H 2.172721 4.201322 3.570768 1.090451 2.756848 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236625 2.422258 2.762343 3.796260 3.771561 39 H 3.774076 3.895027 2.132919 3.656858 4.977992 40 H 5.167469 5.105777 3.433306 5.655373 6.482981 41 H 5.645317 5.738287 3.432396 5.414085 7.059275 42 H 5.129776 2.887603 3.960047 6.446131 5.647555 43 H 4.968836 5.511732 7.240147 5.807233 3.512404 44 H 6.537440 4.479823 5.093924 7.346990 7.024443 45 H 6.384034 6.906529 8.651695 6.939515 4.881947 46 H 4.577291 5.181778 6.231815 4.653674 3.718299 47 H 8.327268 8.741136 10.466003 8.688287 6.895609 48 H 7.057958 7.474658 8.593899 7.015671 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669890 6.866497 0.000000 19 C 1.387567 2.790647 8.032033 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800902 4.352644 6.837760 4.569123 5.043402 22 C 6.691867 7.346470 1.374757 8.042662 8.608842 23 C 2.371823 2.392572 8.690022 1.389886 1.388893 24 C 7.941564 7.844905 1.474388 9.298042 9.216257 25 C 4.952650 4.418292 7.270846 5.637831 5.159941 26 C 9.160855 9.208745 2.518006 10.530110 10.575909 27 C 8.135045 7.619915 2.489249 9.445297 8.997572 28 C 10.354924 10.202236 3.790253 11.718132 11.583955 29 C 9.456145 8.788647 3.771493 10.750173 10.157292 30 C 10.496202 10.022483 4.287725 11.826988 11.402483 31 C 11.842532 11.241078 5.720094 13.159601 12.612412 32 H 2.750743 3.857305 4.323177 3.978587 4.823995 33 H 4.149831 4.513289 3.628372 5.486152 5.771442 34 H 2.902045 4.139860 4.791175 4.181592 5.135332 35 H 4.588930 3.870988 4.121352 5.613340 5.026834 36 H 3.402007 3.024750 5.370347 4.186849 3.872566 37 H 4.571195 4.651743 4.315642 5.534685 5.600019 38 H 4.050795 2.940721 4.957541 5.114391 4.265023 39 H 3.355168 1.083172 6.667186 3.873757 2.151364 40 H 2.155750 3.873558 8.676212 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721620 4.830638 7.109790 4.414804 5.398656 43 H 7.612521 8.387924 2.218439 8.951157 9.636122 44 H 5.844306 4.979471 7.978423 6.428710 5.631608 45 H 9.289291 9.603519 2.749891 10.658829 10.943137 46 H 7.369389 6.657681 2.675478 8.636589 8.025445 47 H 11.288149 11.233560 4.665551 12.659240 12.613418 48 H 9.790293 8.865468 4.638583 11.031538 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116595 8.889545 0.000000 24 C 7.804302 2.546450 9.844817 0.000000 25 C 2.096058 7.722289 5.704813 7.931748 0.000000 26 C 8.866433 3.040589 11.151278 1.406466 9.065464 27 C 7.928727 3.785777 9.802043 1.406135 7.695598 28 C 9.885555 4.426587 12.256476 2.431518 9.867154 29 C 9.051151 4.970839 11.038164 2.431243 8.620529 30 C 9.976748 5.237713 12.213621 2.813532 9.671266 31 C 11.193324 6.646524 13.486260 4.245917 10.733933 32 H 4.986683 4.229907 4.847644 5.704626 6.082914 33 H 3.212807 3.871120 6.152574 4.633056 3.882066 34 H 2.658149 4.642355 5.125876 6.040113 4.151327 35 H 6.441962 4.883769 5.769504 4.927686 6.570754 36 H 6.205533 5.795620 4.359815 6.424047 6.645258 37 H 7.051434 4.633137 5.967356 5.385287 7.643519 38 H 3.709966 5.718068 5.167903 5.629193 3.182080 39 H 4.733812 7.337595 3.378697 7.476983 4.359052 40 H 5.075423 8.535156 2.164661 10.006486 6.379549 41 H 5.829385 9.484965 2.145790 9.896380 5.632467 42 H 1.080850 6.991691 5.196264 8.194216 3.154959 43 H 7.673282 1.079819 9.861367 2.953571 8.536805 44 H 3.140449 8.543302 6.307219 8.497083 1.081039 45 H 9.046877 2.744148 11.396698 2.166607 9.473545 46 H 7.308829 4.047836 8.896047 2.148702 6.968551 47 H 10.748541 5.087279 13.247579 3.414328 10.789984 48 H 9.353612 5.911642 11.188432 3.414062 8.691012 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535760 8.417274 33 H 5.733626 4.909794 6.823677 6.145398 7.008897 34 H 7.083196 6.476371 8.293744 7.780476 8.610060 35 H 6.262569 4.725530 7.206758 5.914067 7.064966 36 H 7.717629 6.398429 8.780446 7.641858 8.755378 37 H 6.541051 5.591893 7.645936 6.848155 7.787936 38 H 6.965582 5.254144 7.809368 6.323625 7.537068 39 H 8.870151 7.072740 9.756056 8.149008 9.442411 40 H 11.179349 10.263180 12.416467 11.595527 12.615826 41 H 11.280761 9.549391 12.217299 10.632500 11.929669 42 H 9.188325 8.482234 10.289079 9.661922 10.512504 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627880 8.110069 10.315977 8.910193 9.992691 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324193 3.271140 0.000000 34 H 9.969283 2.632003 1.779506 0.000000 35 H 8.310310 3.063919 4.262852 4.761371 0.000000 36 H 10.038574 2.504685 4.730625 4.559517 1.776004 37 H 9.102765 2.483430 4.864426 4.903145 1.774367 38 H 8.700172 4.050710 2.602132 3.472969 3.491861 39 H 10.592176 4.314122 4.552819 4.598600 3.559428 40 H 13.975277 4.506079 6.160861 4.660340 6.484498 41 H 13.077548 5.801480 6.627302 6.136240 5.586590 42 H 11.776147 4.948302 3.598870 2.560378 6.873851 43 H 6.655947 5.164323 4.722180 5.433227 5.936487 44 H 10.955815 7.016601 4.777118 5.203772 7.172626 45 H 4.590950 6.867875 5.948258 7.113268 6.724877 46 H 4.608234 5.582586 4.415884 5.965841 3.871676 47 H 2.679506 8.980835 7.715752 9.136423 8.224871 48 H 2.681522 8.061398 6.627423 8.296562 6.131064 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003036 4.830392 0.000000 39 H 3.164185 4.713442 2.454632 0.000000 40 H 4.993429 6.183441 6.090259 4.956631 0.000000 41 H 4.535133 6.302392 4.815641 2.503486 4.302640 42 H 6.467759 7.226500 4.536982 5.388226 4.703644 43 H 6.827653 5.588285 6.718537 8.400803 9.375085 44 H 7.335238 8.394378 3.709960 4.758055 7.205008 45 H 8.026168 6.748396 7.500501 9.376263 11.218924 46 H 5.569744 4.982396 4.337237 6.054036 9.507598 47 H 9.765332 8.558198 8.841828 10.813931 13.319400 48 H 7.888262 7.263593 6.398474 8.119454 11.935404 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531269 7.666848 0.000000 44 H 5.920344 4.170250 9.359242 0.000000 45 H 11.718158 9.246000 2.271321 10.118255 0.000000 46 H 8.531356 7.927023 4.798476 7.359573 4.300288 47 H 13.268175 11.104803 4.721838 11.245013 2.456555 48 H 10.575609 10.055109 6.354240 8.860036 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694282 0.0623816 0.0590898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6562044544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127226.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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2150. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1628 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3164 599. Error on total polarization charges = 0.00529 SCF Done: E(RB3LYP) = -1795.43342038 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 0.000000115 -0.000000421 -0.000000502 2 9 0.000000319 -0.000000786 -0.000000503 3 9 0.000000040 -0.000000102 -0.000000127 4 8 0.000000140 0.000000591 0.000000092 5 7 -0.000000228 -0.000000295 0.000000514 6 7 0.000000213 0.000000310 -0.000000331 7 7 -0.000000053 -0.000000048 0.000000852 8 7 -0.000000386 -0.000000536 0.000001502 9 7 -0.000000010 0.000001238 0.000000058 10 6 0.000000010 -0.000000038 -0.000000144 11 6 0.000000125 -0.000000163 -0.000000439 12 6 -0.000000090 -0.000000549 0.000000367 13 6 -0.000000058 -0.000000102 0.000000353 14 6 0.000000096 0.000000223 -0.000000778 15 6 0.000000055 -0.000000635 -0.000000375 16 6 0.000000133 -0.000000487 0.000000135 17 6 -0.000000096 0.000000305 -0.000000143 18 6 0.000000214 -0.000000068 -0.000000362 19 6 0.000000154 -0.000000478 -0.000000187 20 6 -0.000000031 0.000000328 -0.000000046 21 6 -0.000000276 -0.000000542 0.000001158 22 6 0.000000220 -0.000000801 -0.000000651 23 6 -0.000000070 -0.000000099 -0.000000061 24 6 0.000000002 0.000000180 -0.000000301 25 6 -0.000000215 -0.000000339 0.000001432 26 6 -0.000000060 -0.000000064 -0.000000317 27 6 0.000000026 0.000000557 -0.000000004 28 6 0.000000096 0.000000260 -0.000000200 29 6 -0.000000164 0.000000849 -0.000000069 30 6 -0.000000068 0.000000692 -0.000000101 31 6 -0.000000210 0.000000942 0.000000082 32 1 0.000000045 -0.000000437 -0.000000541 33 1 -0.000000053 -0.000000434 0.000000351 34 1 -0.000000037 -0.000000821 0.000000278 35 1 0.000000113 0.000000541 -0.000000660 36 1 0.000000144 0.000000297 -0.000000815 37 1 0.000000247 0.000000179 -0.000001088 38 1 -0.000000088 0.000000400 0.000000423 39 1 -0.000000140 0.000000579 0.000000112 40 1 0.000000144 -0.000000777 -0.000000269 41 1 -0.000000067 0.000000614 0.000000058 42 1 -0.000000116 -0.000001028 0.000000882 43 1 0.000000183 -0.000000834 -0.000000544 44 1 -0.000000389 0.000000144 0.000001603 45 1 0.000000151 -0.000000363 -0.000000473 46 1 -0.000000026 0.000000709 -0.000000081 47 1 0.000000073 0.000000121 -0.000000255 48 1 -0.000000124 0.000001187 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001603 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000671 RMS 0.000000102 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 6.37D-12 DEPred=-1.76D-11 R=-3.62D-01 Trust test=-3.62D-01 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00154 0.00241 0.00317 0.00464 0.00574 Eigenvalues --- 0.00720 0.00961 0.01206 0.01421 0.01454 Eigenvalues --- 0.01748 0.01843 0.01932 0.02001 0.02018 Eigenvalues --- 0.02082 0.02092 0.02112 0.02127 0.02130 Eigenvalues --- 0.02142 0.02151 0.02162 0.02190 0.02196 Eigenvalues --- 0.02205 0.02228 0.02233 0.02259 0.02384 Eigenvalues --- 0.02445 0.02669 0.02754 0.02887 0.03815 Eigenvalues --- 0.04742 0.04890 0.05209 0.05529 0.05606 Eigenvalues --- 0.05644 0.05838 0.05925 0.06427 0.07239 Eigenvalues --- 0.07827 0.08039 0.08283 0.09416 0.12290 Eigenvalues --- 0.13960 0.15205 0.15333 0.15948 0.15994 Eigenvalues --- 0.16001 0.16006 0.16010 0.16011 0.16017 Eigenvalues --- 0.16022 0.16106 0.16111 0.16444 0.17379 Eigenvalues --- 0.18078 0.18758 0.20369 0.20932 0.21961 Eigenvalues --- 0.22436 0.22758 0.23099 0.23978 0.24125 Eigenvalues --- 0.24163 0.24491 0.24848 0.24911 0.25036 Eigenvalues --- 0.25165 0.25712 0.25755 0.26164 0.26512 Eigenvalues --- 0.26993 0.27312 0.28232 0.29190 0.30722 Eigenvalues --- 0.31807 0.32029 0.33318 0.34285 0.34441 Eigenvalues --- 0.34540 0.34663 0.34731 0.34868 0.35208 Eigenvalues --- 0.35326 0.35438 0.35511 0.35538 0.35583 Eigenvalues --- 0.35654 0.35715 0.35748 0.36022 0.36131 Eigenvalues --- 0.36214 0.40401 0.41003 0.41975 0.42037 Eigenvalues --- 0.42477 0.43038 0.44027 0.44748 0.45448 Eigenvalues --- 0.45755 0.46163 0.46674 0.46973 0.47137 Eigenvalues --- 0.47240 0.48056 0.49185 0.49483 0.51082 Eigenvalues --- 0.51453 0.53071 0.53622 0.54889 0.59477 Eigenvalues --- 0.62773 0.64190 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.36706173D-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= 1.53843713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34256 -0.00000 0.00000 -0.00000 -0.00000 3.34256 R2 3.26098 0.00000 0.00000 0.00000 0.00000 3.26098 R3 2.57609 -0.00000 0.00000 -0.00000 -0.00000 2.57609 R4 2.54572 -0.00000 0.00000 -0.00000 -0.00000 2.54572 R5 2.67082 0.00000 0.00000 0.00000 0.00000 2.67082 R6 1.84837 0.00000 0.00000 0.00000 0.00000 1.84837 R7 2.57415 -0.00000 0.00000 -0.00000 -0.00000 2.57415 R8 2.75382 -0.00000 0.00000 -0.00000 -0.00000 2.75382 R9 2.54845 0.00000 0.00000 0.00000 0.00000 2.54845 R10 2.45321 0.00000 0.00000 0.00000 0.00000 2.45321 R11 2.61599 -0.00000 0.00000 -0.00000 -0.00000 2.61599 R12 2.50838 -0.00000 0.00000 -0.00000 -0.00000 2.50838 R13 2.50568 -0.00000 0.00000 -0.00000 -0.00000 2.50568 R14 2.56708 0.00000 0.00000 0.00000 0.00000 2.56708 R15 2.19959 0.00000 0.00000 0.00000 0.00000 2.19959 R16 2.97186 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2.62650 R35 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R36 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R37 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R38 2.04251 -0.00000 0.00000 -0.00000 -0.00000 2.04251 R39 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 R40 2.65783 -0.00000 0.00000 -0.00000 -0.00000 2.65783 R41 2.65721 -0.00000 0.00000 -0.00000 -0.00000 2.65721 R42 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 R43 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R44 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R45 2.62442 -0.00000 0.00000 -0.00000 -0.00000 2.62442 R46 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R47 2.65718 0.00000 0.00000 0.00000 0.00000 2.65718 R48 2.04943 0.00000 0.00000 0.00000 0.00000 2.04943 R49 2.65501 0.00000 0.00000 0.00000 0.00000 2.65501 R50 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R51 2.70682 0.00000 0.00000 0.00000 0.00000 2.70682 A1 1.55581 -0.00000 0.00000 0.00000 0.00000 1.55581 A2 1.87876 0.00000 0.00000 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-0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D121 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.794735D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7688 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7256 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3632 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3471 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4133 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9781 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3622 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4573 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3486 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2982 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3843 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3274 -DE/DX = 0.0 ! ! R13 R(8,21) 1.326 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3584 -DE/DX = 0.0 ! ! R15 R(9,31) 1.164 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5726 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5554 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5425 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5398 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5119 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0937 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0919 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0893 -DE/DX = 0.0 ! ! R24 R(13,16) 1.398 -DE/DX = 0.0 ! ! R25 R(13,17) 1.4005 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0927 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0934 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3876 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3946 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0832 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3748 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4744 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3899 -DE/DX = 0.0 ! ! R35 R(19,40) 1.083 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3889 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0838 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0809 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4065 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4061 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3877 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0848 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3888 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0834 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4061 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0845 -DE/DX = 0.0 ! ! R49 R(29,30) 1.405 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0846 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4324 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.1413 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.6451 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3173 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.187 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.4799 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.5658 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6438 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.667 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.16 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.103 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6702 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9773 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.335 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.534 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3246 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.2894 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1427 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.855 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.825 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.1669 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.0034 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.3251 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.375 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.4831 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2526 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.3356 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0427 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.794 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1622 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2225 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7247 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9554 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8774 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6831 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3245 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3698 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.7482 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.8543 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2334 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9008 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8657 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2127 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.795 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9907 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.4721 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8636 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.6638 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2891 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.027 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6839 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.5332 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5678 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.899 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6217 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8259 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.5513 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4496 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6228 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9272 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5689 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4947 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9364 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8475 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.5564 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5961 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8787 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6256 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.4951 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9642 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2957 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.739 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8883 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7608 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3508 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9577 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3028 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7393 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.0182 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.268 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7138 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5752 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1238 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.301 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9359 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9741 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3574 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.5531 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2227 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.5598 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.4842 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -40.4489 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.3817 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.6776 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0227 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.092 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.5142 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.51 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.2941 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.0997 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.1238 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2548 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8999 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.7798 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.5751 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3868 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.4736 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2133 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5536 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2956 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9836 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4041 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9671 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.444 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8411 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.9507 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.4505 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.2192 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.4204 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.0193 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.311 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.0403 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.5585 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.2282 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.301 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.2125 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.5167 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.4326 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.0539 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.2503 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.612 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.1255 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.5703 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.1211 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.2888 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.0672 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.523 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.135 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.2748 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5098 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.0229 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.6927 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.8054 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.6619 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.9921 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8479 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.6193 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0505 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.6579 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.3857 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.1466 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.8099 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.0719 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.8845 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.081 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.8851 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6888 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2773 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8612 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3215 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2439 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2957 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8569 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1559 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1099 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8773 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0509 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) 179.9975 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4789 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4727 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0625 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.6969 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8081 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0486 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.068 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.9881 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 5.1965 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -174.7475 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9998 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.1045 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0131 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9085 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9732 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1324 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0744 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8201 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.715 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.6741 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2294 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.3814 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7565 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1277 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1893 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9265 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1159 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9318 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5009 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.315 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0363 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9063 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9186 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.024 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0415 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9743 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7754 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1573 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.081 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9864 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9761 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0434 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751896 -1.801166 2.573663 2 9 0 -3.571815 -1.088435 1.762076 3 9 0 -7.055757 -1.114343 -1.388152 4 8 0 -0.881494 0.248938 -1.298829 5 7 0 -2.097692 2.061156 0.693433 6 7 0 1.545449 -1.031315 0.247031 7 7 0 -1.780914 2.763221 -0.430089 8 7 0 -3.429260 3.811264 0.714030 9 7 0 8.644186 1.043182 -1.642081 10 6 0 -1.567086 -0.226789 -0.158138 11 6 0 -0.895876 -1.588495 0.252274 12 6 0 -1.417773 0.807711 0.993753 13 6 0 -3.056457 -0.467855 -0.479197 14 6 0 -0.813847 -2.555119 -0.943456 15 6 0 0.473756 -1.417745 0.869463 16 6 0 -3.985252 -0.883653 0.479317 17 6 0 -3.549057 -0.283558 -1.777164 18 6 0 2.657254 -1.002424 1.071294 19 6 0 -5.327668 -1.107728 0.209037 20 6 0 -4.888878 -0.495664 -2.100926 21 6 0 -3.082332 2.703243 1.354402 22 6 0 2.414602 -1.387451 2.368534 23 6 0 -5.757332 -0.904310 -1.097024 24 6 0 3.950183 -0.573004 0.507601 25 6 0 -2.610160 3.797929 -0.369597 26 6 0 5.138486 -0.616789 1.258709 27 6 0 4.007941 -0.103751 -0.816665 28 6 0 6.344633 -0.202500 0.711602 29 6 0 5.210079 0.312394 -1.373802 30 6 0 6.390325 0.267284 -0.612928 31 6 0 7.633465 0.695276 -1.181395 32 1 0 -1.542248 -2.027674 1.017398 33 1 0 -0.355613 1.018404 1.134294 34 1 0 -1.835897 0.425653 1.924260 35 1 0 -0.157225 -2.147935 -1.712958 36 1 0 -1.803882 -2.721144 -1.375110 37 1 0 -0.415029 -3.519416 -0.617077 38 1 0 -1.049490 1.210155 -1.366277 39 1 0 -2.849500 0.027234 -2.543513 40 1 0 -6.008127 -1.427818 0.988354 41 1 0 -5.258934 -0.349804 -3.109121 42 1 0 -3.501920 2.336901 2.280672 43 1 0 3.102669 -1.446925 3.198616 44 1 0 -2.616086 4.564914 -1.131401 45 1 0 5.127371 -0.983317 2.279622 46 1 0 3.094391 -0.070025 -1.398062 47 1 0 7.254708 -0.241889 1.300140 48 1 0 5.242807 0.673995 -2.395834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456584 0.000000 3 F 8.782207 4.697069 0.000000 4 O 4.676226 4.289001 6.323610 0.000000 5 N 5.154896 3.637989 6.244935 2.955060 0.000000 6 N 2.575969 5.337136 8.755654 3.149410 4.799493 7 N 6.022565 4.779976 6.616446 2.808075 1.362184 8 N 7.241524 5.012562 6.467786 4.820050 2.199176 9 N 9.388879 12.859345 15.849530 9.564895 11.039875 10 C 3.913959 2.906647 5.694401 1.413339 2.498281 11 C 2.854686 3.112910 6.392179 2.404638 3.867678 12 C 3.742969 2.970789 6.415187 2.419867 1.457261 13 C 5.059766 2.382020 4.151933 2.432294 2.947913 14 C 3.923025 4.132488 6.421451 2.827296 5.063365 15 C 1.768805 4.155942 7.866540 3.052217 4.329675 16 C 5.260104 1.363208 3.601203 3.752050 3.504373 17 C 6.303256 3.629678 3.624704 2.761928 3.702431 18 C 2.554503 6.267845 10.020179 4.439159 5.669022 19 C 6.559986 2.344210 2.353157 4.886989 4.550738 20 C 7.441401 4.124174 2.363510 4.154144 4.704943 21 C 6.039669 3.844816 6.154971 4.231658 1.348581 22 C 1.725638 6.024483 10.191907 5.195341 5.921119 23 C 7.526509 3.603447 1.347137 5.014429 5.039116 24 C 4.000754 7.643287 11.181129 5.223398 6.599252 25 C 7.163523 5.417137 6.703075 4.055502 2.099771 26 C 4.730119 8.737573 12.488115 6.597776 7.736485 27 C 4.997736 8.066735 11.124446 4.925794 6.651765 28 C 6.107512 10.011210 13.594516 7.514156 8.740556 29 C 6.318624 9.429619 12.348543 6.092364 7.793276 30 C 6.798877 10.330675 13.539091 7.304118 8.773311 31 C 8.227312 11.721943 14.801713 8.527458 10.003800 32 H 2.781432 2.357087 6.084376 3.314282 4.139083 33 H 3.353853 3.895746 7.470159 2.605517 2.077626 34 H 3.475215 2.309151 6.371076 3.366068 2.063575 35 H 4.395665 4.985763 6.983091 2.537926 5.222316 36 H 4.792825 3.953892 5.492192 3.110950 5.218774 37 H 3.807220 4.640618 7.104802 3.857832 5.974243 38 H 5.276000 4.629495 6.440420 0.978115 2.462790 39 H 6.519095 4.506058 4.508953 2.339110 3.896136 40 H 6.953453 2.578651 2.616024 5.858761 5.248945 41 H 8.398248 5.207735 2.602850 4.774686 5.501418 42 H 5.941750 3.465077 6.164505 4.902963 2.137105 43 H 2.458085 6.836732 11.150905 6.243117 6.754726 44 H 8.099246 6.422304 7.213222 4.654513 3.141267 45 H 4.460954 8.715202 12.723928 7.101424 7.999147 46 H 4.925316 7.447277 10.203735 3.989893 5.989492 47 H 6.807331 10.869389 14.586895 8.555310 9.650880 48 H 7.140770 9.904138 12.468691 6.236278 8.083979 6 7 8 9 10 6 N 0.000000 7 N 5.091335 0.000000 8 N 6.958189 2.263724 0.000000 9 N 7.633109 10.635327 12.608792 0.000000 10 C 3.240262 3.009957 4.531473 10.396393 0.000000 11 C 2.504106 4.492921 5.982362 10.076065 1.572642 12 C 3.566552 2.446062 3.625695 10.404138 1.555421 13 C 4.692807 3.474086 4.457985 11.854981 1.542537 14 C 3.050494 5.429872 7.079441 10.143482 2.570061 15 C 1.298182 4.924719 6.526886 8.894939 2.576699 16 C 5.537546 4.357271 4.733547 12.950511 2.585604 17 C 5.532675 3.771446 4.794577 12.265955 2.559820 18 C 1.384325 6.010955 7.768197 6.884059 4.467456 19 C 6.873647 5.288874 5.296740 14.257130 3.879800 20 C 6.870254 4.803277 5.348280 13.628000 3.857593 21 C 6.048930 2.209455 1.325951 12.216625 3.628888 22 C 2.320137 6.531671 7.994670 7.797482 4.856443 23 C 7.426521 5.450457 5.562056 14.542817 4.347264 24 C 2.461847 6.697398 8.586071 5.409885 5.568063 25 C 6.400853 1.327376 1.358438 11.656249 4.163060 26 C 3.755695 7.883820 9.659742 4.843554 6.864711 27 C 2.838255 6.471462 8.542970 4.846807 5.615133 28 C 4.892333 8.724877 10.565950 3.518451 7.959418 29 C 4.226365 7.468007 9.551928 3.521238 6.906411 30 C 5.089077 8.545893 10.523539 2.596356 7.985695 31 C 6.487330 9.668060 11.648429 1.163970 9.303085 32 H 3.334677 5.010475 6.143781 10.966605 2.150742 33 H 2.933023 2.742839 4.174207 9.418347 2.165306 34 H 4.045906 3.318163 3.932662 11.087482 2.198709 35 H 2.826215 5.329313 7.218625 9.362322 2.845343 36 H 4.087161 5.565237 7.048314 11.108715 2.785481 37 H 3.283413 6.432118 8.037183 10.194965 3.518417 38 H 3.789546 1.955363 4.093501 9.699036 1.947386 39 H 5.312555 3.618572 5.026589 11.573657 2.720134 40 H 7.600216 6.119323 5.845835 15.090238 4.741282 41 H 7.617601 5.381892 5.939586 14.049532 4.727915 42 H 6.399728 3.239110 2.152531 12.829247 4.032851 43 H 3.362963 7.398798 8.745731 7.767972 5.879042 44 H 7.108884 2.106050 2.152872 11.809196 5.000806 45 H 4.118725 8.312851 9.932524 5.643974 7.164549 46 H 2.455531 5.721264 7.879300 5.665598 4.826112 47 H 5.858999 9.678163 11.441973 3.498388 8.941524 48 H 4.854202 7.586942 9.732342 3.503401 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562024 0.000000 13 C 2.541455 2.545965 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511943 2.923351 3.896612 2.497643 0.000000 16 C 3.176884 3.117259 1.397962 3.856928 4.507796 17 C 3.586202 3.662133 1.400478 3.651908 4.947124 18 C 3.693103 4.459646 5.944433 4.303327 2.231790 19 C 4.458002 4.424021 2.457947 4.878295 5.847119 20 C 4.761921 4.829533 2.447150 4.710304 6.199297 21 C 4.941081 2.548306 3.663142 6.170619 5.464748 22 C 3.934239 4.625565 6.236002 4.770284 2.452552 23 C 5.091410 5.112155 2.804804 5.214096 6.554170 24 C 4.957893 5.563962 7.076570 5.360068 3.595841 25 C 5.686743 3.495986 4.290466 6.627011 6.184583 26 C 6.194405 6.714457 8.378520 6.636033 4.748974 27 C 5.233977 5.791956 7.081820 5.410630 4.130384 28 C 7.386267 7.832948 9.479921 7.714782 5.997410 29 C 6.598499 7.055429 8.351330 6.685470 5.518910 30 C 7.568435 7.989986 9.476286 7.744372 6.327921 31 C 8.945428 9.309609 10.775917 9.054212 7.741596 32 H 1.093659 2.838214 2.639255 2.157248 2.111438 33 H 2.804597 1.091938 3.479494 4.158977 2.587046 34 H 2.781360 1.089329 2.839847 4.260679 3.137708 35 H 2.172721 4.201322 3.570768 1.090451 2.756848 36 H 2.180768 4.267717 2.729271 1.092730 3.453201 37 H 2.171507 4.724859 4.038339 1.093366 2.723373 38 H 3.236625 2.422258 2.762343 3.796260 3.771561 39 H 3.774076 3.895027 2.132919 3.656858 4.977992 40 H 5.167469 5.105777 3.433306 5.655373 6.482981 41 H 5.645317 5.738287 3.432396 5.414085 7.059275 42 H 5.129776 2.887603 3.960047 6.446131 5.647555 43 H 4.968836 5.511732 7.240147 5.807233 3.512404 44 H 6.537440 4.479823 5.093924 7.346990 7.024443 45 H 6.384034 6.906529 8.651695 6.939515 4.881947 46 H 4.577291 5.181778 6.231815 4.653674 3.718299 47 H 8.327268 8.741136 10.466003 8.688287 6.895609 48 H 7.057958 7.474658 8.593899 7.015671 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669890 6.866497 0.000000 19 C 1.387567 2.790647 8.032033 0.000000 20 C 2.761291 1.394608 8.201456 2.429627 0.000000 21 C 3.800902 4.352644 6.837760 4.569123 5.043402 22 C 6.691867 7.346470 1.374757 8.042662 8.608842 23 C 2.371823 2.392572 8.690022 1.389886 1.388893 24 C 7.941564 7.844905 1.474388 9.298042 9.216257 25 C 4.952650 4.418292 7.270846 5.637831 5.159941 26 C 9.160855 9.208745 2.518006 10.530110 10.575909 27 C 8.135045 7.619915 2.489249 9.445297 8.997572 28 C 10.354924 10.202236 3.790253 11.718132 11.583955 29 C 9.456145 8.788647 3.771493 10.750173 10.157292 30 C 10.496202 10.022483 4.287725 11.826988 11.402483 31 C 11.842532 11.241078 5.720094 13.159601 12.612412 32 H 2.750743 3.857305 4.323177 3.978587 4.823995 33 H 4.149831 4.513289 3.628372 5.486152 5.771442 34 H 2.902045 4.139860 4.791175 4.181592 5.135332 35 H 4.588930 3.870988 4.121352 5.613340 5.026834 36 H 3.402007 3.024750 5.370347 4.186849 3.872566 37 H 4.571195 4.651743 4.315642 5.534685 5.600019 38 H 4.050795 2.940721 4.957541 5.114391 4.265023 39 H 3.355168 1.083172 6.667186 3.873757 2.151364 40 H 2.155750 3.873558 8.676212 1.082967 3.415448 41 H 3.845016 2.168451 8.975958 3.404313 1.083824 42 H 3.721620 4.830638 7.109790 4.414804 5.398656 43 H 7.612521 8.387924 2.218439 8.951157 9.636122 44 H 5.844306 4.979471 7.978423 6.428710 5.631608 45 H 9.289291 9.603519 2.749891 10.658829 10.943137 46 H 7.369389 6.657681 2.675478 8.636589 8.025445 47 H 11.288149 11.233560 4.665551 12.659240 12.613418 48 H 9.790293 8.865468 4.638583 11.031538 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116595 8.889545 0.000000 24 C 7.804302 2.546450 9.844817 0.000000 25 C 2.096058 7.722289 5.704813 7.931748 0.000000 26 C 8.866433 3.040589 11.151278 1.406466 9.065464 27 C 7.928727 3.785777 9.802043 1.406135 7.695598 28 C 9.885555 4.426587 12.256476 2.431518 9.867154 29 C 9.051151 4.970839 11.038164 2.431243 8.620529 30 C 9.976748 5.237713 12.213621 2.813532 9.671266 31 C 11.193324 6.646524 13.486260 4.245917 10.733933 32 H 4.986683 4.229907 4.847644 5.704626 6.082914 33 H 3.212807 3.871120 6.152574 4.633056 3.882066 34 H 2.658149 4.642355 5.125876 6.040113 4.151327 35 H 6.441962 4.883769 5.769504 4.927686 6.570754 36 H 6.205533 5.795620 4.359815 6.424047 6.645258 37 H 7.051434 4.633137 5.967356 5.385287 7.643519 38 H 3.709966 5.718068 5.167903 5.629193 3.182080 39 H 4.733812 7.337595 3.378697 7.476983 4.359052 40 H 5.075423 8.535156 2.164661 10.006486 6.379549 41 H 5.829385 9.484965 2.145790 9.896380 5.632467 42 H 1.080850 6.991691 5.196264 8.194216 3.154959 43 H 7.673282 1.079819 9.861367 2.953571 8.536805 44 H 3.140449 8.543302 6.307219 8.497083 1.081039 45 H 9.046877 2.744148 11.396698 2.166607 9.473545 46 H 7.308829 4.047836 8.896047 2.148702 6.968551 47 H 10.748541 5.087279 13.247579 3.414328 10.789984 48 H 9.353612 5.911642 11.188432 3.414062 8.691012 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387714 2.793829 0.000000 29 C 2.792601 1.388781 2.429247 0.000000 30 C 2.419031 2.419696 1.406117 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460980 1.432386 32 H 6.832353 6.153850 8.101090 7.535760 8.417274 33 H 5.733626 4.909794 6.823677 6.145398 7.008897 34 H 7.083196 6.476371 8.293744 7.780476 8.610060 35 H 6.262569 4.725530 7.206758 5.914067 7.064966 36 H 7.717629 6.398429 8.780446 7.641858 8.755378 37 H 6.541051 5.591893 7.645936 6.848155 7.787936 38 H 6.965582 5.254144 7.809368 6.323625 7.537068 39 H 8.870151 7.072740 9.756056 8.149008 9.442411 40 H 11.179349 10.263180 12.416467 11.595527 12.615826 41 H 11.280761 9.549391 12.217299 10.632500 11.929669 42 H 9.188325 8.482234 10.289079 9.661922 10.512504 43 H 2.932050 4.329678 4.271318 5.333234 5.317430 44 H 9.627880 8.110069 10.315977 8.910193 9.992691 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150108 3.404907 47 H 2.149572 3.878330 1.084511 3.411408 2.160149 48 H 3.877202 2.150246 3.411514 1.084609 2.158926 31 32 33 34 35 31 C 0.000000 32 H 9.820533 0.000000 33 H 8.324193 3.271140 0.000000 34 H 9.969283 2.632003 1.779506 0.000000 35 H 8.310310 3.063919 4.262852 4.761371 0.000000 36 H 10.038574 2.504685 4.730625 4.559517 1.776004 37 H 9.102765 2.483430 4.864426 4.903145 1.774367 38 H 8.700172 4.050710 2.602132 3.472969 3.491861 39 H 10.592176 4.314122 4.552819 4.598600 3.559428 40 H 13.975277 4.506079 6.160861 4.660340 6.484498 41 H 13.077548 5.801480 6.627302 6.136240 5.586590 42 H 11.776147 4.948302 3.598870 2.560378 6.873851 43 H 6.655947 5.164323 4.722180 5.433227 5.936487 44 H 10.955815 7.016601 4.777118 5.203772 7.172626 45 H 4.590950 6.867875 5.948258 7.113268 6.724877 46 H 4.608234 5.582586 4.415884 5.965841 3.871676 47 H 2.679506 8.980835 7.715752 9.136423 8.224871 48 H 2.681522 8.061398 6.627423 8.296562 6.131064 36 37 38 39 40 36 H 0.000000 37 H 1.772221 0.000000 38 H 4.003036 4.830392 0.000000 39 H 3.164185 4.713442 2.454632 0.000000 40 H 4.993429 6.183441 6.090259 4.956631 0.000000 41 H 4.535133 6.302392 4.815641 2.503486 4.302640 42 H 6.467759 7.226500 4.536982 5.388226 4.703644 43 H 6.827653 5.588285 6.718537 8.400803 9.375085 44 H 7.335238 8.394378 3.709960 4.758055 7.205008 45 H 8.026168 6.748396 7.500501 9.376263 11.218924 46 H 5.569744 4.982396 4.337237 6.054036 9.507598 47 H 9.765332 8.558198 8.841828 10.813931 13.319400 48 H 7.888262 7.263593 6.398474 8.119454 11.935404 41 42 43 44 45 41 H 0.000000 42 H 6.273385 0.000000 43 H 10.531269 7.666848 0.000000 44 H 5.920344 4.170250 9.359242 0.000000 45 H 11.718158 9.246000 2.271321 10.118255 0.000000 46 H 8.531356 7.927023 4.798476 7.359573 4.300288 47 H 13.268175 11.104803 4.721838 11.245013 2.456555 48 H 10.575609 10.055109 6.354240 8.860036 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482902 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694282 0.0623816 0.0590898 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92889 -24.73120 -24.71862 -19.15308 -14.44008 Alpha occ. eigenvalues -- -14.37797 -14.34735 -14.33906 -14.33711 -10.29439 Alpha occ. eigenvalues -- -10.29054 -10.28015 -10.26877 -10.26859 -10.25133 Alpha occ. eigenvalues -- -10.25000 -10.24315 -10.23799 -10.23400 -10.23190 Alpha occ. eigenvalues -- -10.22482 -10.22385 -10.21789 -10.21618 -10.21602 Alpha occ. eigenvalues -- -10.21350 -10.21280 -10.21192 -10.20731 -10.20564 Alpha occ. eigenvalues -- -10.18419 -7.99017 -5.95394 -5.95039 -5.94755 Alpha occ. eigenvalues -- -1.23882 -1.23074 -1.09498 -1.03727 -0.97926 Alpha occ. eigenvalues -- -0.91877 -0.90830 -0.88282 -0.87841 -0.85875 Alpha occ. eigenvalues -- -0.82832 -0.81262 -0.80070 -0.77610 -0.76978 Alpha occ. eigenvalues -- -0.76765 -0.75031 -0.73230 -0.67754 -0.66002 Alpha occ. eigenvalues -- -0.64369 -0.64295 -0.64206 -0.62953 -0.61282 Alpha occ. eigenvalues -- -0.60532 -0.59337 -0.56971 -0.56234 -0.55180 Alpha occ. eigenvalues -- -0.54587 -0.54023 -0.52397 -0.52047 -0.50392 Alpha occ. eigenvalues -- -0.49924 -0.48975 -0.48137 -0.47862 -0.46993 Alpha occ. eigenvalues -- -0.46854 -0.46165 -0.45721 -0.45136 -0.44737 Alpha occ. eigenvalues -- -0.44304 -0.43947 -0.43768 -0.43402 -0.42957 Alpha occ. eigenvalues -- -0.41849 -0.40788 -0.40260 -0.39668 -0.39214 Alpha occ. eigenvalues -- -0.38244 -0.37800 -0.37377 -0.37042 -0.36819 Alpha occ. eigenvalues -- -0.36512 -0.36306 -0.36026 -0.35402 -0.35002 Alpha occ. eigenvalues -- -0.33166 -0.32929 -0.30627 -0.30158 -0.29506 Alpha occ. eigenvalues -- -0.29240 -0.28629 -0.28024 -0.27609 -0.27283 Alpha occ. eigenvalues -- -0.26924 -0.25486 -0.23276 Alpha virt. eigenvalues -- -0.06700 -0.03570 -0.02258 -0.01828 -0.01269 Alpha virt. eigenvalues -- -0.00938 0.00194 0.03316 0.03464 0.03784 Alpha virt. eigenvalues -- 0.07034 0.07529 0.08877 0.09790 0.10423 Alpha virt. eigenvalues -- 0.11213 0.11469 0.11723 0.12593 0.13448 Alpha virt. eigenvalues -- 0.13553 0.13907 0.14135 0.14419 0.15554 Alpha virt. eigenvalues -- 0.16056 0.16230 0.16684 0.17066 0.17584 Alpha virt. eigenvalues -- 0.17845 0.18751 0.18830 0.19971 0.20175 Alpha virt. eigenvalues -- 0.20464 0.21108 0.21641 0.22661 0.23296 Alpha virt. eigenvalues -- 0.23918 0.24274 0.24904 0.25824 0.26770 Alpha virt. eigenvalues -- 0.28095 0.29058 0.29287 0.30146 0.31110 Alpha virt. eigenvalues -- 0.32217 0.32400 0.33293 0.34236 0.35386 Alpha virt. eigenvalues -- 0.36204 0.37019 0.37440 0.38996 0.39950 Alpha virt. eigenvalues -- 0.41878 0.42591 0.43417 0.43681 0.46871 Alpha virt. eigenvalues -- 0.47618 0.48578 0.49177 0.49675 0.50298 Alpha virt. eigenvalues -- 0.50876 0.51224 0.51351 0.52051 0.52980 Alpha virt. eigenvalues -- 0.53045 0.53460 0.53569 0.53985 0.55263 Alpha virt. eigenvalues -- 0.55716 0.55941 0.56182 0.56855 0.57175 Alpha virt. eigenvalues -- 0.57469 0.57797 0.58053 0.58502 0.59230 Alpha virt. eigenvalues -- 0.59387 0.59654 0.60291 0.61048 0.61109 Alpha virt. eigenvalues -- 0.62356 0.62965 0.63451 0.63986 0.64312 Alpha virt. eigenvalues -- 0.64365 0.64862 0.65062 0.66158 0.66260 Alpha virt. eigenvalues -- 0.67025 0.68188 0.69729 0.69998 0.70901 Alpha virt. eigenvalues -- 0.72008 0.72233 0.72881 0.73359 0.74238 Alpha virt. eigenvalues -- 0.75516 0.76064 0.76976 0.77047 0.77504 Alpha virt. eigenvalues -- 0.77909 0.78214 0.78626 0.79154 0.79599 Alpha virt. eigenvalues -- 0.80300 0.80779 0.81097 0.81456 0.81882 Alpha virt. eigenvalues -- 0.82357 0.82982 0.83691 0.84227 0.84684 Alpha virt. eigenvalues -- 0.85562 0.86114 0.86345 0.86841 0.87122 Alpha virt. eigenvalues -- 0.87451 0.88010 0.88528 0.88977 0.90102 Alpha virt. eigenvalues -- 0.91136 0.92135 0.92766 0.93348 0.93882 Alpha virt. eigenvalues -- 0.94252 0.94721 0.96040 0.96696 0.97310 Alpha virt. eigenvalues -- 0.97634 0.98210 0.99105 1.00276 1.00954 Alpha virt. eigenvalues -- 1.02261 1.03727 1.04087 1.05795 1.07656 Alpha virt. eigenvalues -- 1.09528 1.10601 1.11415 1.11918 1.12919 Alpha virt. eigenvalues -- 1.13855 1.14234 1.15354 1.16000 1.16537 Alpha virt. eigenvalues -- 1.17558 1.18102 1.19774 1.20559 1.20990 Alpha virt. eigenvalues -- 1.21747 1.22449 1.24522 1.25437 1.26415 Alpha virt. eigenvalues -- 1.26801 1.27248 1.29349 1.29666 1.31474 Alpha virt. eigenvalues -- 1.31660 1.32746 1.33557 1.34385 1.34988 Alpha virt. eigenvalues -- 1.35174 1.36298 1.36505 1.36860 1.37239 Alpha virt. eigenvalues -- 1.37881 1.38035 1.38546 1.39730 1.40338 Alpha virt. eigenvalues -- 1.41373 1.42464 1.42799 1.43445 1.44514 Alpha virt. eigenvalues -- 1.45575 1.46411 1.47186 1.47998 1.48954 Alpha virt. eigenvalues -- 1.50342 1.50847 1.52530 1.52980 1.54670 Alpha virt. eigenvalues -- 1.55631 1.57071 1.58432 1.61581 1.62263 Alpha virt. eigenvalues -- 1.63643 1.64733 1.66735 1.67630 1.69514 Alpha virt. eigenvalues -- 1.70852 1.71759 1.73390 1.74403 1.74532 Alpha virt. eigenvalues -- 1.75230 1.75567 1.76858 1.77007 1.78197 Alpha virt. eigenvalues -- 1.79181 1.79587 1.79908 1.80618 1.80884 Alpha virt. eigenvalues -- 1.81204 1.81995 1.83643 1.83969 1.84682 Alpha virt. eigenvalues -- 1.85699 1.86937 1.87940 1.88481 1.89569 Alpha virt. eigenvalues -- 1.90381 1.90784 1.91052 1.92193 1.92567 Alpha virt. eigenvalues -- 1.92900 1.93540 1.93643 1.94385 1.95129 Alpha virt. eigenvalues -- 1.95968 1.96543 1.96746 1.97237 1.98642 Alpha virt. eigenvalues -- 1.98968 1.99803 2.01935 2.02329 2.03777 Alpha virt. eigenvalues -- 2.04348 2.04920 2.05303 2.06286 2.06934 Alpha virt. eigenvalues -- 2.07141 2.08496 2.09420 2.10062 2.10845 Alpha virt. eigenvalues -- 2.11126 2.11798 2.13187 2.14132 2.14691 Alpha virt. eigenvalues -- 2.15919 2.16701 2.18305 2.19601 2.20924 Alpha virt. 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-0.004263 0.000000 -0.012900 -0.012554 -0.000181 -0.000178 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 0.006055 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.354861 -0.000000 0.005210 0.000666 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007284 0.000000 -0.035525 -0.039544 0.003071 0.003240 25 C 0.000000 0.399124 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002789 -0.000000 0.363689 0.005226 -0.032470 0.000595 27 C -0.000242 0.000000 0.005568 0.369405 0.000618 -0.032162 28 C 0.000097 0.000000 -0.037446 0.000499 0.371871 0.004617 29 C 0.000003 -0.000000 0.000548 -0.038310 0.004570 0.373089 30 C -0.000000 -0.000000 0.003832 0.003855 -0.040654 -0.041987 31 C 0.000000 0.000000 -0.000231 -0.000199 -0.006597 -0.006831 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000025 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 0.000158 -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 0.000006 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000138 -0.000000 -0.000000 0.000000 0.000000 43 H 0.526118 -0.000000 0.002325 -0.000011 -0.000001 0.000000 44 H -0.000000 0.548588 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002325 -0.000000 0.608043 -0.000151 -0.005379 0.000017 46 H -0.000011 -0.000000 -0.000151 0.566626 0.000015 -0.005056 47 H -0.000001 0.000000 -0.005379 0.000015 0.582760 -0.000154 48 H 0.000000 0.000000 0.000017 -0.005056 -0.000154 0.581202 Mulliken charges: 1 1 S 0.243843 2 F -0.304861 3 F -0.294212 4 O -0.576878 5 N -0.259625 6 N -0.451231 7 N -0.318354 8 N -0.473248 9 N -0.502912 10 C 0.250018 11 C -0.098279 12 C -0.071821 13 C 0.030530 14 C -0.311253 15 C 0.063400 16 C 0.314052 17 C -0.125039 18 C 0.260596 19 C -0.192218 20 C -0.140109 21 C 0.282700 22 C -0.340466 23 C 0.359775 24 C 0.095722 25 C 0.233656 26 C -0.130906 27 C -0.121192 28 C -0.091322 29 C -0.085713 30 C 0.100543 31 C 0.244173 32 H 0.117210 33 H 0.163054 34 H 0.142227 35 H 0.145894 36 H 0.114060 37 H 0.111372 38 H 0.334137 39 H 0.122223 40 H 0.129003 41 H 0.118227 42 H 0.149987 43 H 0.150832 44 H 0.133607 45 H 0.102448 46 H 0.131352 47 H 0.121939 48 H 0.123058 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.243843 2 F -0.304861 3 F -0.294212 4 O -0.242741 5 N -0.259625 6 N -0.451231 7 N -0.318354 8 N -0.473248 9 N -0.502912 10 C 0.250018 11 C 0.018931 12 C 0.233460 13 C 0.030530 14 C 0.060073 15 C 0.063400 16 C 0.314052 17 C -0.002817 18 C 0.260596 19 C -0.063215 20 C -0.021881 21 C 0.432688 22 C -0.189634 23 C 0.359775 24 C 0.095722 25 C 0.367263 26 C -0.028458 27 C 0.010160 28 C 0.030617 29 C 0.037345 30 C 0.100543 31 C 0.244173 Electronic spatial extent (au): = 17526.7772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7731 Y= -2.8904 Z= 4.1816 Tot= 6.9730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.8269 YY= -190.0158 ZZ= -169.0038 XY= -5.7687 XZ= 23.1933 YZ= -4.9429 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5447 YY= 11.2663 ZZ= 32.2784 XY= -5.7687 XZ= 23.1933 YZ= -4.9429 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -561.9236 YYY= 13.1162 ZZZ= -46.0585 XYY= 10.6776 XXY= -132.6569 XXZ= 196.9243 XZZ= -27.2212 YZZ= 16.9139 YYZ= -37.8299 XYZ= 22.9637 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25057.4610 YYYY= -3103.9702 ZZZZ= -1969.1697 XXXY= -751.4585 XXXZ= 1458.5713 YYYX= 324.5534 YYYZ= 60.6325 ZZZX= 1.9038 ZZZY= 169.6672 XXYY= -3903.5642 XXZZ= -3392.9995 YYZZ= -832.7423 XXYZ= 103.9869 YYXZ= 49.4886 ZZXY= -49.5451 N-N= 3.077656204454D+03 E-N=-1.035625387003D+04 KE= 1.781572487289D+03 WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Jun 10 13:18:19 2023. Job cpu time: 1 days 16 hours 18 minutes 35.1 seconds. Elapsed time: 0 days 10 hours 5 minutes 22.8 seconds. File lengths (MBytes): RWF= 401 Int= 0 D2E= 0 Chk= 29 Scr= 1